# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_S-1
_database_code_depnum_ccdc_archive 'CCDC 2216106'
loop_
_audit_author_name
_audit_author_address
'Meilan Zhang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 N O2 S2'
_chemical_formula_weight         455.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8816(4)
_cell_length_b                   18.3769(6)
_cell_length_c                   11.3381(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.695(4)
_cell_angle_gamma                90
_cell_volume                     2383.34(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6131
_cell_measurement_theta_min      3.3480
_cell_measurement_theta_max      51.6710

_exptl_crystal_description       needles
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18081
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.958
_diffrn_reflns_theta_max         60.195
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5255
_reflns_number_gt                3746
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0544P)²+1.2859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5255
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.71987(7) 0.25711(4) 0.51095(7) 0.0743(2) Uani 1 1 d . . . . .
S2 S 0.23522(6) 0.33070(5) 0.17562(7) 0.0755(2) Uani 1 1 d . . . . .
O1 O 0.84664(19) 0.40859(12) 0.1849(2) 0.0812(6) Uani 1 1 d . . . . .
O2 O 0.48212(19) 0.43124(11) -0.07264(17) 0.0740(5) Uani 1 1 d . . . . .
N1 N 0.6765(2) 0.42865(12) 0.0326(2) 0.0639(6) Uani 1 1 d . . . . .
C1 C 0.5474(2) 0.38657(13) 0.1376(2) 0.0551(6) Uani 1 1 d . . . . .
C2 C 0.6556(2) 0.37831(13) 0.2118(2) 0.0547(6) Uani 1 1 d . . . . .
C3 C 0.6936(2) 0.34518(14) 0.3335(2) 0.0560(6) Uani 1 1 d . . . . .
C4 C 0.4370(2) 0.37328(14) 0.1684(2) 0.0571(6) Uani 1 1 d . . . . .
C5 C 0.5586(3) 0.41794(13) 0.0188(2) 0.0595(6) Uani 1 1 d . . . . .
C6 C 0.4222(2) 0.39484(15) 0.2848(2) 0.0597(6) Uani 1 1 d . . . . .
H6 H 0.479283 0.419749 0.343249 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7414(3) 0.40662(14) 0.1474(3) 0.0599(6) Uani 1 1 d . . . . .
C8 C 0.7728(2) 0.37819(15) 0.4353(2) 0.0605(6) Uani 1 1 d . . . . .
H8 H 0.806866 0.423329 0.431014 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3409(3) 0.33813(16) 0.0983(3) 0.0664(7) Uani 1 1 d . . . . .
C10 C 0.3179(2) 0.37570(16) 0.3021(2) 0.0634(7) Uani 1 1 d . . . . .
C11 C 0.6571(2) 0.27824(15) 0.3606(3) 0.0633(7) Uani 1 1 d . . . . .
C12 C 0.8683(2) 0.35607(17) 0.6634(3) 0.0673(7) Uani 1 1 d . . . . .
C13 C 0.2736(3) 0.38867(17) 0.4109(3) 0.0689(7) Uani 1 1 d . . . . .
C14 C 0.7949(2) 0.33817(15) 0.5402(2) 0.0625(7) Uani 1 1 d . . . . .
C15 C 0.9013(3) 0.42735(18) 0.6932(3) 0.0739(8) Uani 1 1 d . . . . .
H15 H 0.876135 0.463753 0.635103 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5772(3) 0.22479(17) 0.2788(3) 0.0805(9) Uani 1 1 d . . . . .
H16A H 0.602019 0.176164 0.304036 0.121 Uiso 1 1 calc R U . . .
H16B H 0.579790 0.232048 0.195705 0.121 Uiso 1 1 calc R U . . .
H16C H 0.498774 0.231959 0.284259 0.121 Uiso 1 1 calc R U . . .
C17 C 0.7267(3) 0.45948(19) -0.0602(3) 0.0858(9) Uani 1 1 d . . . . .
H17A H 0.667535 0.462470 -0.136814 0.129 Uiso 1 1 calc R U . . .
H17B H 0.789331 0.428985 -0.069523 0.129 Uiso 1 1 calc R U . . .
H17C H 0.756297 0.507302 -0.035373 0.129 Uiso 1 1 calc R U . . .
C18 C 0.9713(3) 0.4454(2) 0.8085(3) 0.0858(9) Uani 1 1 d . . . . .
H18 H 0.994846 0.493317 0.826432 0.103 Uiso 1 1 calc R U . . .
C19 C 0.3218(3) 0.3041(2) -0.0254(3) 0.0910(10) Uani 1 1 d . . . . .
H19A H 0.261991 0.267641 -0.036534 0.136 Uiso 1 1 calc R U . . .
H19B H 0.393204 0.282041 -0.031731 0.136 Uiso 1 1 calc R U . . .
H19C H 0.298011 0.340790 -0.087479 0.136 Uiso 1 1 calc R U . . .
C1A C 0.1559(3) 0.3807(2) 0.4057(3) 0.0864(10) Uani 1 1 d . . . . .
H1A H 0.102631 0.369150 0.331560 0.104 Uiso 1 1 calc R U . . .
C1B C 0.3503(3) 0.4062(2) 0.5231(3) 0.0869(10) Uani 1 1 d . . . . .
H1B H 0.429522 0.411621 0.529088 0.104 Uiso 1 1 calc R U . . .
C1C C 1.0058(3) 0.3925(3) 0.8959(3) 0.0985(11) Uani 1 1 d . . . . .
H1C H 1.050778 0.404631 0.974131 0.118 Uiso 1 1 calc R U . . .
C1D C 0.1950(5) 0.4073(3) 0.6180(4) 0.1176(15) Uani 1 1 d . . . . .
H1D H 0.168237 0.413347 0.687262 0.141 Uiso 1 1 calc R U . . .
C1E C 0.9056(3) 0.3029(2) 0.7526(3) 0.0908(10) Uani 1 1 d . . . . .
H1E H 0.884683 0.254544 0.734883 0.109 Uiso 1 1 calc R U . . .
C1F C 0.3108(4) 0.4159(2) 0.6263(3) 0.1044(12) Uani 1 1 d . . . . .
H1F H 0.362976 0.428199 0.700767 0.125 Uiso 1 1 calc R U . . .
C1G C 0.1177(4) 0.3898(3) 0.5079(4) 0.1092(13) Uani 1 1 d . . . . .
H1G H 0.038753 0.384023 0.502958 0.131 Uiso 1 1 calc R U . . .
C1H C 0.9741(3) 0.3220(3) 0.8680(3) 0.1046(12) Uani 1 1 d . . . . .
H1H H 0.998751 0.286190 0.927243 0.126 Uiso 1 1 calc 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
S1 C11 1.710(3) . ?
S1 C14 1.722(3) . ?
S2 C10 1.716(3) . ?
S2 C9 1.720(3) . ?
O1 C7 1.207(3) . ?
O2 C5 1.205(3) . ?
N1 C5 1.381(4) . ?
N1 C7 1.381(3) . ?
N1 C17 1.457(3) . ?
C1 C2 1.342(3) . ?
C1 C4 1.466(4) . ?
C1 C5 1.504(4) . ?
C2 C3 1.463(3) . ?
C2 C7 1.499(4) . ?
C3 C11 1.366(4) . ?
C3 C8 1.414(4) . ?
C4 C9 1.365(4) . ?
C4 C6 1.433(4) . ?
C6 C10 1.353(4) . ?
C6 H6 0.9300 . ?
C8 C14 1.362(4) . ?
C8 H8 0.9300 . ?
C9 C19 1.497(4) . ?
C10 C13 1.486(4) . ?
C11 C16 1.500(4) . ?
C12 C15 1.383(4) . ?
C12 C1E 1.390(4) . ?
C12 C14 1.470(4) . ?
C13 C1B 1.388(4) . ?
C13 C1A 1.391(4) . ?
C15 C18 1.386(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C1C 1.370(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1A C1G 1.365(5) . ?
C1A H1A 0.9300 . ?
C1B C1F 1.385(5) . ?
C1B H1B 0.9300 . ?
C1C C1H 1.361(6) . ?
C1C H1C 0.9300 . ?
C1D C1F 1.363(6) . ?
C1D C1G 1.374(6) . ?
C1D H1D 0.9300 . ?
C1E C1H 1.386(5) . ?
C1E H1E 0.9300 . ?
C1F H1F 0.9300 . ?
C1G H1G 0.9300 . ?
C1H H1H 0.9300 . ?

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
C11 S1 C14 93.37(13) . . ?
C10 S2 C9 93.22(14) . . ?
C5 N1 C7 110.8(2) . . ?
C5 N1 C17 125.1(2) . . ?
C7 N1 C17 124.1(3) . . ?
C2 C1 C4 126.8(2) . . ?
C2 C1 C5 107.6(2) . . ?
C4 C1 C5 125.4(2) . . ?
C1 C2 C3 129.5(2) . . ?
C1 C2 C7 108.6(2) . . ?
C3 C2 C7 121.8(2) . . ?
C11 C3 C8 112.6(2) . . ?
C11 C3 C2 123.5(2) . . ?
C8 C3 C2 124.0(2) . . ?
C9 C4 C6 112.1(2) . . ?
C9 C4 C1 127.0(2) . . ?
C6 C4 C1 120.9(2) . . ?
O2 C5 N1 125.1(3) . . ?
O2 C5 C1 128.3(3) . . ?
N1 C5 C1 106.7(2) . . ?
C10 C6 C4 114.0(2) . . ?
C10 C6 H6 123.0 . . ?
C4 C6 H6 123.0 . . ?
O1 C7 N1 125.8(3) . . ?
O1 C7 C2 127.9(3) . . ?
N1 C7 C2 106.3(2) . . ?
C14 C8 C3 114.2(2) . . ?
C14 C8 H8 122.9 . . ?
C3 C8 H8 122.9 . . ?
C4 C9 C19 129.4(3) . . ?
C4 C9 S2 110.6(2) . . ?
C19 C9 S2 119.9(2) . . ?
C6 C10 C13 128.5(3) . . ?
C6 C10 S2 110.1(2) . . ?
C13 C10 S2 121.4(2) . . ?
C3 C11 C16 129.5(3) . . ?
C3 C11 S1 110.5(2) . . ?
C16 C11 S1 120.0(2) . . ?
C15 C12 C1E 118.3(3) . . ?
C15 C12 C14 120.0(3) . . ?
C1E C12 C14 121.6(3) . . ?
C1B C13 C1A 117.9(3) . . ?
C1B C13 C10 120.4(3) . . ?
C1A C13 C10 121.7(3) . . ?
C8 C14 C12 129.3(3) . . ?
C8 C14 S1 109.4(2) . . ?
C12 C14 S1 121.3(2) . . ?
C12 C15 C18 121.0(3) . . ?
C12 C15 H15 119.5 . . ?
C18 C15 H15 119.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1C C18 C15 119.9(4) . . ?
C1C C18 H18 120.0 . . ?
C15 C18 H18 120.0 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1G C1A C13 120.9(4) . . ?
C1G C1A H1A 119.6 . . ?
C13 C1A H1A 119.6 . . ?
C1F C1B C13 121.0(3) . . ?
C1F C1B H1B 119.5 . . ?
C13 C1B H1B 119.5 . . ?
C1H C1C C18 119.8(3) . . ?
C1H C1C H1C 120.1 . . ?
C18 C1C H1C 120.1 . . ?
C1F C1D C1G 120.3(4) . . ?
C1F C1D H1D 119.8 . . ?
C1G C1D H1D 119.8 . . ?
C1H C1E C12 119.9(4) . . ?
C1H C1E H1E 120.0 . . ?
C12 C1E H1E 120.0 . . ?
C1D C1F C1B 119.6(4) . . ?
C1D C1F H1F 120.2 . . ?
C1B C1F H1F 120.2 . . ?
C1A C1G C1D 120.4(4) . . ?
C1A C1G H1G 119.8 . . ?
C1D C1G H1G 119.8 . . ?
C1C C1H C1E 121.1(4) . . ?
C1C C1H H1H 119.5 . . ?
C1E C1H H1H 119.5 . . ?

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
C4 C1 C2 C3 9.6(4) . . . . ?
C5 C1 C2 C3 -174.9(2) . . . . ?
C4 C1 C2 C7 -173.1(2) . . . . ?
C5 C1 C2 C7 2.4(3) . . . . ?
C1 C2 C3 C11 49.6(4) . . . . ?
C7 C2 C3 C11 -127.4(3) . . . . ?
C1 C2 C3 C8 -131.2(3) . . . . ?
C7 C2 C3 C8 51.8(4) . . . . ?
C2 C1 C4 C9 -136.1(3) . . . . ?
C5 C1 C4 C9 49.2(4) . . . . ?
C2 C1 C4 C6 41.0(4) . . . . ?
C5 C1 C4 C6 -133.8(3) . . . . ?
C7 N1 C5 O2 -178.8(2) . . . . ?
C17 N1 C5 O2 1.7(4) . . . . ?
C7 N1 C5 C1 0.6(3) . . . . ?
C17 N1 C5 C1 -178.9(2) . . . . ?
C2 C1 C5 O2 177.4(3) . . . . ?
C4 C1 C5 O2 -7.0(4) . . . . ?
C2 C1 C5 N1 -1.9(3) . . . . ?
C4 C1 C5 N1 173.7(2) . . . . ?
C9 C4 C6 C10 0.6(3) . . . . ?
C1 C4 C6 C10 -176.9(2) . . . . ?
C5 N1 C7 O1 179.0(3) . . . . ?
C17 N1 C7 O1 -1.4(4) . . . . ?
C5 N1 C7 C2 0.8(3) . . . . ?
C17 N1 C7 C2 -179.7(2) . . . . ?
C1 C2 C7 O1 179.8(3) . . . . ?
C3 C2 C7 O1 -2.7(4) . . . . ?
C1 C2 C7 N1 -2.0(3) . . . . ?
C3 C2 C7 N1 175.5(2) . . . . ?
C11 C3 C8 C14 -1.5(4) . . . . ?
C2 C3 C8 C14 179.2(2) . . . . ?
C6 C4 C9 C19 -177.0(3) . . . . ?
C1 C4 C9 C19 0.3(5) . . . . ?
C6 C4 C9 S2 -0.9(3) . . . . ?
C1 C4 C9 S2 176.4(2) . . . . ?
C10 S2 C9 C4 0.7(2) . . . . ?
C10 S2 C9 C19 177.3(3) . . . . ?
C4 C6 C10 C13 179.6(3) . . . . ?
C4 C6 C10 S2 0.0(3) . . . . ?
C9 S2 C10 C6 -0.4(2) . . . . ?
C9 S2 C10 C13 180.0(2) . . . . ?
C8 C3 C11 C16 -177.8(3) . . . . ?
C2 C3 C11 C16 1.4(5) . . . . ?
C8 C3 C11 S1 0.4(3) . . . . ?
C2 C3 C11 S1 179.7(2) . . . . ?
C14 S1 C11 C3 0.6(2) . . . . ?
C14 S1 C11 C16 179.0(3) . . . . ?
C6 C10 C13 C1B -17.5(5) . . . . ?
S2 C10 C13 C1B 162.0(3) . . . . ?
C6 C10 C13 C1A 165.2(3) . . . . ?
S2 C10 C13 C1A -15.2(4) . . . . ?
C3 C8 C14 C12 -177.6(3) . . . . ?
C3 C8 C14 S1 1.9(3) . . . . ?
C15 C12 C14 C8 17.2(5) . . . . ?
C1E C12 C14 C8 -163.3(3) . . . . ?
C15 C12 C14 S1 -162.2(2) . . . . ?
C1E C12 C14 S1 17.3(4) . . . . ?
C11 S1 C14 C8 -1.4(2) . . . . ?
C11 S1 C14 C12 178.1(2) . . . . ?
C1E C12 C15 C18 1.0(5) . . . . ?
C14 C12 C15 C18 -179.4(3) . . . . ?
C12 C15 C18 C1C -2.0(5) . . . . ?
C1B C13 C1A C1G -0.2(5) . . . . ?
C10 C13 C1A C1G 177.1(3) . . . . ?
C1A C13 C1B C1F -0.3(5) . . . . ?
C10 C13 C1B C1F -177.7(3) . . . . ?
C15 C18 C1C C1H 2.0(6) . . . . ?
C15 C12 C1E C1H 0.0(5) . . . . ?
C14 C12 C1E C1H -179.5(3) . . . . ?
C1G C1D C1F C1B -0.6(7) . . . . ?
C13 C1B C1F C1D 0.7(6) . . . . ?
C13 C1A C1G C1D 0.4(6) . . . . ?
C1F C1D C1G C1A 0.0(7) . . . . ?
C18 C1C C1H C1E -1.0(6) . . . . ?
C12 C1E C1H C1C 0.0(6) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_o-1c
_database_code_depnum_ccdc_archive 'CCDC 2216107'
loop_
_audit_author_name
_audit_author_address
'Meilan Zhang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H21.50 Cl1.50 F6 N O2 S2'
_chemical_formula_weight         653.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   12.9730(3)
_cell_length_b                   13.7374(4)
_cell_length_c                   17.1472(3)
_cell_angle_alpha                95.217(2)
_cell_angle_beta                 99.044(2)
_cell_angle_gamma                110.871(3)
_cell_volume                     2783.90(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    22124
_cell_measurement_theta_min      2.2750
_cell_measurement_theta_max      60.3500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.433
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.62307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35829
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         60.363
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12308
_reflns_number_gt                9766
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0548P)²+2.7816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12308
_refine_ls_number_parameters     765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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
Cl Cl 0.96234(7) 0.58670(6) 0.07435(4) 0.04394(18) Uani 1 1 d . . . . .
Cl1 Cl 0.99192(6) 0.40646(6) 0.13448(4) 0.03928(16) Uani 1 1 d . . . . .
Cl2 Cl 0.78257(8) 0.38221(8) 0.03137(6) 0.0689(3) Uani 1 1 d . . . . .
C02A C 0.8950(2) 0.4664(2) 0.10683(17) 0.0380(6) Uani 1 1 d . . . . .
H02E H 0.864454 0.481071 0.154687 0.046 Uiso 1 1 calc R U . . .
S001 S 1.09112(5) 0.91019(5) 0.30023(3) 0.02322(12) Uani 1 1 d . . . . .
S003 S 0.70286(5) 0.97391(5) 0.45423(4) 0.02524(13) Uani 1 1 d . . . . .
F00H F 0.48552(19) 0.98892(17) 0.81730(12) 0.0591(5) Uani 1 1 d . . . . .
F00I F 0.51652(18) 0.85458(18) 0.84915(11) 0.0573(5) Uani 1 1 d . . . . .
F00K F 1.33467(17) 0.9684(2) -0.05652(12) 0.0734(7) Uani 1 1 d . . . . .
F00L F 0.36748(16) 0.8363(2) 0.76652(12) 0.0745(7) Uani 1 1 d . . . . .
F00N F 1.1929(2) 0.99707(19) -0.11156(12) 0.0694(6) Uani 1 1 d . . . . .
F00O F 1.1884(2) 0.84110(17) -0.12653(12) 0.0720(7) Uani 1 1 d . . . . .
O00E O 0.80417(16) 0.53640(14) 0.25466(11) 0.0306(4) Uani 1 1 d . . . . .
H00E H 0.813051 0.526801 0.302540 0.046 Uiso 1 1 calc R U . . .
O00G O 0.52674(15) 0.58666(14) 0.35425(11) 0.0323(4) Uani 1 1 d . . . . .
N00P N 0.62713(17) 0.54375(16) 0.26671(12) 0.0273(4) Uani 1 1 d . . . . .
C00Q C 0.88864(19) 0.77671(18) 0.28044(14) 0.0221(4) Uani 1 1 d . . . . .
C00T C 0.97572(19) 0.84521(18) 0.33939(13) 0.0218(4) Uani 1 1 d . . . . .
C00V C 0.78026(19) 0.70353(19) 0.29164(13) 0.0228(5) Uani 1 1 d . . . . .
C00X C 0.70681(18) 0.79840(19) 0.39392(14) 0.0231(5) Uani 1 1 d . . . . .
C00Z C 0.91720(19) 0.77931(19) 0.20322(14) 0.0243(5) Uani 1 1 d . . . . .
H00Z H 0.866971 0.736483 0.155914 0.029 Uiso 1 1 calc R U . . .
C01A C 0.66775(19) 0.87136(19) 0.50901(14) 0.0241(5) Uani 1 1 d . . . . .
C01C C 0.63349(19) 0.81600(19) 0.64014(14) 0.0245(5) Uani 1 1 d . . . . .
H01C H 0.668962 0.767197 0.632254 0.029 Uiso 1 1 calc R U . . .
C01F C 0.9791(2) 0.8675(2) 0.42659(13) 0.0247(5) Uani 1 1 d . . . . .
H01A H 1.056340 0.887109 0.456392 0.037 Uiso 1 1 calc R U . . .
H01B H 0.929358 0.804352 0.443631 0.037 Uiso 1 1 calc R U . . .
H01D H 0.953665 0.925696 0.437112 0.037 Uiso 1 1 calc R U . . .
C01J C 0.7327(2) 0.59318(19) 0.24236(15) 0.0256(5) Uani 1 1 d . . . . .
H01J H 0.717228 0.599038 0.184329 0.031 Uiso 1 1 calc R U . . .
C01L C 0.6096(2) 0.60819(19) 0.32314(14) 0.0248(5) Uani 1 1 d . . . . .
C01P C 0.5354(2) 0.8921(2) 0.71966(14) 0.0275(5) Uani 1 1 d . . . . .
C01T C 0.7546(2) 0.9439(2) 0.30394(15) 0.0290(5) Uani 1 1 d . . . . .
H01E H 0.738782 1.008461 0.302622 0.044 Uiso 1 1 calc R U . . .
H01F H 0.709590 0.892425 0.256263 0.044 Uiso 1 1 calc R U . . .
H01G H 0.834864 0.960592 0.304897 0.044 Uiso 1 1 calc R U . . .
C01W C 0.5879(2) 0.8211(2) 0.70768(14) 0.0265(5) Uani 1 1 d . . . . .
H01W H 0.592529 0.776075 0.745829 0.032 Uiso 1 1 calc R U . . .
C02B C 1.0601(2) 0.8860(3) -0.00564(17) 0.0466(8) Uani 1 1 d . . . . .
H02B H 1.014687 0.882998 -0.055656 0.056 Uiso 1 1 calc R U . . .
C02C C 1.2238(3) 0.9267(3) -0.07252(19) 0.0481(8) Uani 1 1 d . . . . .
C010 C 0.70832(19) 0.71109(19) 0.33860(14) 0.0233(5) Uani 1 1 d . . . . .
C011 C 0.72512(19) 0.89873(19) 0.37713(14) 0.0241(5) Uani 1 1 d . . . . .
C012 C 1.02307(19) 0.84884(19) 0.20364(14) 0.0239(5) Uani 1 1 d . . . . .
C014 C 1.0773(2) 0.87226(19) 0.13450(14) 0.0249(5) Uani 1 1 d . . . . .
C016 C 0.62769(19) 0.88179(18) 0.58387(14) 0.0229(5) Uani 1 1 d . . . . .
C018 C 0.67421(19) 0.78371(19) 0.46921(14) 0.0237(5) Uani 1 1 d . . . . .
H018 H 0.658534 0.719064 0.489609 0.028 Uiso 1 1 calc R U . . .
C020 C 0.5780(2) 0.9554(2) 0.59843(15) 0.0293(5) Uani 1 1 d . . . . .
H020 H 0.575685 1.002552 0.561550 0.035 Uiso 1 1 calc R U . . .
C022 C 1.1923(2) 0.8963(2) 0.14022(16) 0.0311(5) Uani 1 1 d . . . . .
H022 H 1.238282 0.900450 0.190324 0.037 Uiso 1 1 calc R U . . .
C023 C 0.5323(2) 0.9604(2) 0.66558(15) 0.0310(5) Uani 1 1 d . . . . .
H023 H 0.498837 1.010607 0.674582 0.037 Uiso 1 1 calc R U . . .
C024 C 1.2404(2) 0.9141(2) 0.07347(16) 0.0344(6) Uani 1 1 d . . . . .
H024 H 1.318796 0.929972 0.077955 0.041 Uiso 1 1 calc R U . . .
C025 C 1.1743(2) 0.9089(2) 0.00054(16) 0.0357(6) Uani 1 1 d . . . . .
C026 C 0.4764(2) 0.8920(2) 0.78814(16) 0.0341(6) Uani 1 1 d . . . . .
C028 C 0.5473(2) 0.4389(2) 0.23018(17) 0.0364(6) Uani 1 1 d . . . . .
H02A H 0.524603 0.437283 0.172657 0.055 Uiso 1 1 calc R U . . .
H02C H 0.480719 0.421139 0.254509 0.055 Uiso 1 1 calc R U . . .
H02D H 0.582587 0.387369 0.238746 0.055 Uiso 1 1 calc R U . . .
C029 C 1.0119(2) 0.8673(3) 0.06079(16) 0.0392(7) Uani 1 1 d . . . . .
H029 H 0.933387 0.850891 0.055880 0.047 Uiso 1 1 calc R U . . .
S002 S -0.21642(5) 0.25797(5) 0.43173(3) 0.02403(13) Uani 1 1 d . . . . .
S004 S 0.10412(5) 0.15782(5) 0.22553(3) 0.02439(13) Uani 1 1 d . . . . .
F00A F -0.35104(16) 0.24604(17) 0.84986(10) 0.0516(5) Uani 1 1 d . . . . .
F00C F 0.45107(16) 0.41247(16) -0.07960(11) 0.0529(5) Uani 1 1 d . . . . .
F00D F -0.50076(14) 0.22217(18) 0.76517(11) 0.0571(5) Uani 1 1 d . . . . .
F00F F -0.38336(18) 0.37728(15) 0.81229(12) 0.0564(5) Uani 1 1 d . . . . .
F00J F 0.50109(17) 0.2879(2) -0.04337(12) 0.0731(7) Uani 1 1 d . . . . .
F009 F 0.35175(15) 0.25352(15) -0.13196(9) 0.0449(4) Uani 1 1 d . . . . .
O00B O 0.37196(14) 0.44110(14) 0.41537(11) 0.0294(4) Uani 1 1 d . . . . .
H00B H 0.420225 0.477854 0.391590 0.044 Uiso 1 1 calc R U . . .
O008 O 0.18397(14) 0.50418(14) 0.59343(10) 0.0273(4) Uani 1 1 d . . . . .
N00M N 0.29589(16) 0.52912(16) 0.50052(12) 0.0250(4) Uani 1 1 d . . . . .
C00R C -0.00152(18) 0.35234(18) 0.46213(13) 0.0210(4) Uani 1 1 d . . . . .
C00S C 0.19866(19) 0.48446(18) 0.52554(14) 0.0216(4) Uani 1 1 d . . . . .
C00U C 0.22781(19) 0.2817(2) 0.12597(14) 0.0241(5) Uani 1 1 d . . . . .
C00W C 0.11608(18) 0.40556(18) 0.45662(13) 0.0206(4) Uani 1 1 d . . . . .
C00Y C -0.09270(19) 0.31330(19) 0.39876(14) 0.0228(5) Uani 1 1 d . . . . .
C01B C -0.21152(19) 0.28134(18) 0.59657(14) 0.0234(5) Uani 1 1 d . . . . .
C01D C 0.2521(2) 0.3718(2) 0.08945(15) 0.0285(5) Uani 1 1 d . . . . .
H01H H 0.228045 0.426223 0.107120 0.034 Uiso 1 1 calc R U . . .
C01E C -0.3287(2) 0.2345(2) 0.58120(15) 0.0262(5) Uani 1 1 d . . . . .
H01I H -0.368710 0.203012 0.528198 0.031 Uiso 1 1 calc R U . . .
C01G C -0.3304(2) 0.2763(2) 0.71973(14) 0.0261(5) Uani 1 1 d . . . . .
C01H C 0.09647(19) 0.21857(19) 0.31562(13) 0.0228(5) Uani 1 1 d . . . . .
C01I C 0.19688(19) 0.35856(19) 0.25619(14) 0.0239(5) Uani 1 1 d . . . . .
H01K H 0.236731 0.430206 0.252091 0.029 Uiso 1 1 calc R U . . .
C01K C 0.0468(2) 0.15373(19) 0.37548(15) 0.0263(5) Uani 1 1 d . . . . .
H01L H 0.095679 0.182851 0.428500 0.039 Uiso 1 1 calc R U . . .
H01M H 0.040161 0.080845 0.360519 0.039 Uiso 1 1 calc R U . . .
H01N H -0.028000 0.154903 0.376732 0.039 Uiso 1 1 calc R U . . .
C01M C 0.3108(2) 0.3830(2) 0.02780(15) 0.0293(5) Uani 1 1 d . . . . .
H01O H 0.327513 0.444955 0.003699 0.035 Uiso 1 1 calc R U . . .
C01N C -0.03597(19) 0.34153(19) 0.53718(14) 0.0224(4) Uani 1 1 d . . . . .
H01P H 0.015839 0.366308 0.587066 0.027 Uiso 1 1 calc R U . . .
C01O C -0.3881(2) 0.2332(2) 0.64209(14) 0.0259(5) Uani 1 1 d . . . . .
H01Q H -0.468124 0.202629 0.630420 0.031 Uiso 1 1 calc R U . . .
C01Q C -0.14893(19) 0.29290(19) 0.53126(14) 0.0225(5) Uani 1 1 d . . . . .
C01R C -0.0987(2) 0.3215(2) 0.31210(14) 0.0279(5) Uani 1 1 d . . . . .
H01R H -0.091549 0.259406 0.284162 0.042 Uiso 1 1 calc R U . . .
H01S H -0.037257 0.385355 0.306059 0.042 Uiso 1 1 calc R U . . .
H01T H -0.171159 0.324948 0.289170 0.042 Uiso 1 1 calc R U . . .
C01S C -0.1547(2) 0.3227(2) 0.67545(15) 0.0293(5) Uani 1 1 d . . . . .
H01U H -0.074625 0.352484 0.687330 0.035 Uiso 1 1 calc R U . . .
C01U C 0.3985(2) 0.6056(2) 0.55053(16) 0.0293(5) Uani 1 1 d . . . . .
H01V H 0.383968 0.624555 0.603052 0.044 Uiso 1 1 calc R U . . .
H01X H 0.424582 0.668846 0.525383 0.044 Uiso 1 1 calc R U . . .
H01Y H 0.456539 0.575127 0.557056 0.044 Uiso 1 1 calc R U . . .
C01V C 0.2580(2) 0.2000(2) 0.09575(15) 0.0291(5) Uani 1 1 d . . . . .
H01Z H 0.237914 0.136262 0.117633 0.035 Uiso 1 1 calc R U . . .
C01X C -0.3914(2) 0.2797(2) 0.78624(15) 0.0302(5) Uani 1 1 d . . . . .
C01Y C -0.2129(2) 0.3209(2) 0.73681(15) 0.0304(5) Uani 1 1 d . . . . .
H01 H -0.173082 0.349949 0.790211 0.037 Uiso 1 1 calc R U . . .
C01Z C 0.3167(2) 0.2108(2) 0.03453(15) 0.0317(5) Uani 1 1 d . . . . .
H1 H 0.337790 0.155108 0.015011 0.038 Uiso 1 1 calc R U . . .
C013 C 0.17297(19) 0.40002(18) 0.39750(13) 0.0211(4) Uani 1 1 d . . . . .
C015 C 0.14905(18) 0.32626(18) 0.32388(13) 0.0212(4) Uani 1 1 d . . . . .
C017 C 0.1795(2) 0.27612(19) 0.19810(14) 0.0240(5) Uani 1 1 d . . . . .
C019 C 0.29065(19) 0.48461(18) 0.41985(14) 0.0222(4) Uani 1 1 d . . . . .
H019 H 0.298515 0.539347 0.384120 0.027 Uiso 1 1 calc R U . . .
C021 C 0.3449(2) 0.3029(2) 0.00153(14) 0.0292(5) Uani 1 1 d . . . . .
C027 C 0.4125(2) 0.3140(3) -0.06261(16) 0.0358(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl C02A 1.759(3) . ?
Cl1 C02A 1.762(3) . ?
Cl2 C02A 1.753(3) . ?
C02A H02E 1.0000 . ?
S001 C00T 1.721(2) . ?
S001 C012 1.729(2) . ?
S003 C011 1.727(2) . ?
S003 C01A 1.730(2) . ?
F00H C026 1.337(3) . ?
F00I C026 1.321(3) . ?
F00K C02C 1.316(4) . ?
F00L C026 1.317(3) . ?
F00N C02C 1.362(4) . ?
F00O C02C 1.317(4) . ?
O00E C01J 1.413(3) . ?
O00E H00E 0.8400 . ?
O00G C01L 1.229(3) . ?
N00P C01L 1.352(3) . ?
N00P C01J 1.442(3) . ?
N00P C028 1.453(3) . ?
C00Q C00T 1.376(3) . ?
C00Q C00Z 1.430(3) . ?
C00Q C00V 1.462(3) . ?
C00T C01F 1.489(3) . ?
C00V C010 1.349(3) . ?
C00V C01J 1.526(3) . ?
C00X C011 1.378(3) . ?
C00X C018 1.430(3) . ?
C00X C010 1.468(3) . ?
C00Z C012 1.364(3) . ?
C00Z H00Z 0.9500 . ?
C01A C018 1.365(3) . ?
C01A C016 1.472(3) . ?
C01C C01W 1.388(3) . ?
C01C C016 1.392(3) . ?
C01C H01C 0.9500 . ?
C01F H01A 0.9800 . ?
C01F H01B 0.9800 . ?
C01F H01D 0.9800 . ?
C01J H01J 1.0000 . ?
C01L C010 1.498(3) . ?
C01P C023 1.384(4) . ?
C01P C01W 1.392(3) . ?
C01P C026 1.498(3) . ?
C01T C011 1.494(3) . ?
C01T H01E 0.9800 . ?
C01T H01F 0.9800 . ?
C01T H01G 0.9800 . ?
C01W H01W 0.9500 . ?
C02B C025 1.384(4) . ?
C02B C029 1.385(4) . ?
C02B H02B 0.9500 . ?
C02C C025 1.496(4) . ?
C012 C014 1.474(3) . ?
C014 C029 1.388(4) . ?
C014 C022 1.394(3) . ?
C016 C020 1.404(3) . ?
C018 H018 0.9500 . ?
C020 C023 1.382(4) . ?
C020 H020 0.9500 . ?
C022 C024 1.388(4) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 C025 1.381(4) . ?
C024 H024 0.9500 . ?
C028 H02A 0.9800 . ?
C028 H02C 0.9800 . ?
C028 H02D 0.9800 . ?
C029 H029 0.9500 . ?
S002 C00Y 1.723(2) . ?
S002 C01Q 1.730(2) . ?
S004 C01H 1.722(2) . ?
S004 C017 1.723(2) . ?
F00A C01X 1.328(3) . ?
F00C C027 1.342(4) . ?
F00D C01X 1.325(3) . ?
F00F C01X 1.336(3) . ?
F00J C027 1.324(3) . ?
F009 C027 1.336(3) . ?
O00B C019 1.394(3) . ?
O00B H00B 0.8400 . ?
O008 C00S 1.230(3) . ?
N00M C00S 1.348(3) . ?
N00M C019 1.442(3) . ?
N00M C01U 1.446(3) . ?
C00R C00Y 1.380(3) . ?
C00R C01N 1.431(3) . ?
C00R C00W 1.461(3) . ?
C00S C00W 1.504(3) . ?
C00U C01D 1.395(3) . ?
C00U C01V 1.399(3) . ?
C00U C017 1.468(3) . ?
C00W C013 1.356(3) . ?
C00Y C01R 1.492(3) . ?
C01B C01E 1.394(3) . ?
C01B C01S 1.394(3) . ?
C01B C01Q 1.471(3) . ?
C01D C01M 1.386(3) . ?
C01D H01H 0.9500 . ?
C01E C01O 1.389(3) . ?
C01E H01I 0.9500 . ?
C01G C01O 1.383(3) . ?
C01G C01Y 1.395(3) . ?
C01G C01X 1.493(3) . ?
C01H C015 1.374(3) . ?
C01H C01K 1.492(3) . ?
C01I C017 1.367(3) . ?
C01I C015 1.433(3) . ?
C01I H01K 0.9500 . ?
C01K H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?
C01M C021 1.389(4) . ?
C01M H01O 0.9500 . ?
C01N C01Q 1.359(3) . ?
C01N H01P 0.9500 . ?
C01O H01Q 0.9500 . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01R H01T 0.9800 . ?
C01S C01Y 1.386(3) . ?
C01S H01U 0.9500 . ?
C01U H01V 0.9800 . ?
C01U H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01V C01Z 1.379(3) . ?
C01V H01Z 0.9500 . ?
C01Y H01 0.9500 . ?
C01Z C021 1.386(4) . ?
C01Z H1 0.9500 . ?
C013 C015 1.462(3) . ?
C013 C019 1.516(3) . ?
C019 H019 1.0000 . ?
C021 C027 1.497(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C02A Cl 110.12(16) . . ?
Cl2 C02A Cl1 110.61(16) . . ?
Cl C02A Cl1 110.34(16) . . ?
Cl2 C02A H02E 108.6 . . ?
Cl C02A H02E 108.6 . . ?
Cl1 C02A H02E 108.6 . . ?
C00T S001 C012 92.85(11) . . ?
C011 S003 C01A 93.06(11) . . ?
C01J O00E H00E 109.5 . . ?
C01L N00P C01J 112.3(2) . . ?
C01L N00P C028 124.9(2) . . ?
C01J N00P C028 122.7(2) . . ?
C00T C00Q C00Z 112.0(2) . . ?
C00T C00Q C00V 126.6(2) . . ?
C00Z C00Q C00V 121.3(2) . . ?
C00Q C00T C01F 128.7(2) . . ?
C00Q C00T S001 110.98(17) . . ?
C01F C00T S001 120.29(17) . . ?
C010 C00V C00Q 133.5(2) . . ?
C010 C00V C01J 109.0(2) . . ?
C00Q C00V C01J 117.49(19) . . ?
C011 C00X C018 112.7(2) . . ?
C011 C00X C010 125.0(2) . . ?
C018 C00X C010 122.1(2) . . ?
C012 C00Z C00Q 113.9(2) . . ?
C012 C00Z H00Z 123.0 . . ?
C00Q C00Z H00Z 123.0 . . ?
C018 C01A C016 128.2(2) . . ?
C018 C01A S003 110.27(18) . . ?
C016 C01A S003 121.32(17) . . ?
C01W C01C C016 120.5(2) . . ?
C01W C01C H01C 119.7 . . ?
C016 C01C H01C 119.7 . . ?
C00T C01F H01A 109.5 . . ?
C00T C01F H01B 109.5 . . ?
H01A C01F H01B 109.5 . . ?
C00T C01F H01D 109.5 . . ?
H01A C01F H01D 109.5 . . ?
H01B C01F H01D 109.5 . . ?
O00E C01J N00P 112.5(2) . . ?
O00E C01J C00V 113.9(2) . . ?
N00P C01J C00V 103.05(18) . . ?
O00E C01J H01J 109.0 . . ?
N00P C01J H01J 109.0 . . ?
C00V C01J H01J 109.0 . . ?
O00G C01L N00P 126.1(2) . . ?
O00G C01L C010 126.7(2) . . ?
N00P C01L C010 107.15(19) . . ?
C023 C01P C01W 119.9(2) . . ?
C023 C01P C026 119.1(2) . . ?
C01W C01P C026 120.9(2) . . ?
C011 C01T H01E 109.5 . . ?
C011 C01T H01F 109.5 . . ?
H01E C01T H01F 109.5 . . ?
C011 C01T H01G 109.5 . . ?
H01E C01T H01G 109.5 . . ?
H01F C01T H01G 109.5 . . ?
C01C C01W C01P 120.2(2) . . ?
C01C C01W H01W 119.9 . . ?
C01P C01W H01W 119.9 . . ?
C025 C02B C029 120.3(3) . . ?
C025 C02B H02B 119.9 . . ?
C029 C02B H02B 119.9 . . ?
F00K C02C F00O 109.8(3) . . ?
F00K C02C F00N 104.2(3) . . ?
F00O C02C F00N 104.2(3) . . ?
F00K C02C C025 113.3(3) . . ?
F00O C02C C025 113.2(3) . . ?
F00N C02C C025 111.4(3) . . ?
C00V C010 C00X 133.0(2) . . ?
C00V C010 C01L 108.5(2) . . ?
C00X C010 C01L 118.3(2) . . ?
C00X C011 C01T 129.4(2) . . ?
C00X C011 S003 110.35(18) . . ?
C01T C011 S003 120.23(18) . . ?
C00Z C012 C014 127.6(2) . . ?
C00Z C012 S001 110.19(17) . . ?
C014 C012 S001 122.25(18) . . ?
C029 C014 C022 118.6(2) . . ?
C029 C014 C012 119.4(2) . . ?
C022 C014 C012 121.9(2) . . ?
C01C C016 C020 118.4(2) . . ?
C01C C016 C01A 121.0(2) . . ?
C020 C016 C01A 120.5(2) . . ?
C01A C018 C00X 113.6(2) . . ?
C01A C018 H018 123.2 . . ?
C00X C018 H018 123.2 . . ?
C023 C020 C016 121.1(2) . . ?
C023 C020 H020 119.5 . . ?
C016 C020 H020 119.5 . . ?
C024 C022 C014 120.7(2) . . ?
C024 C022 H022 119.7 . . ?
C014 C022 H022 119.7 . . ?
C020 C023 C01P 119.8(2) . . ?
C020 C023 H023 120.1 . . ?
C01P C023 H023 120.1 . . ?
C025 C024 C022 120.0(2) . . ?
C025 C024 H024 120.0 . . ?
C022 C024 H024 120.0 . . ?
C024 C025 C02B 119.8(2) . . ?
C024 C025 C02C 121.1(3) . . ?
C02B C025 C02C 119.2(3) . . ?
F00L C026 F00I 107.7(3) . . ?
F00L C026 F00H 105.5(2) . . ?
F00I C026 F00H 106.1(2) . . ?
F00L C026 C01P 111.9(2) . . ?
F00I C026 C01P 113.1(2) . . ?
F00H C026 C01P 112.1(2) . . ?
N00P C028 H02A 109.5 . . ?
N00P C028 H02C 109.5 . . ?
H02A C028 H02C 109.5 . . ?
N00P C028 H02D 109.5 . . ?
H02A C028 H02D 109.5 . . ?
H02C C028 H02D 109.5 . . ?
C02B C029 C014 120.6(3) . . ?
C02B C029 H029 119.7 . . ?
C014 C029 H029 119.7 . . ?
C00Y S002 C01Q 92.93(11) . . ?
C01H S004 C017 92.67(11) . . ?
C019 O00B H00B 109.5 . . ?
C00S N00M C019 112.54(19) . . ?
C00S N00M C01U 124.5(2) . . ?
C019 N00M C01U 122.65(19) . . ?
C00Y C00R C01N 111.6(2) . . ?
C00Y C00R C00W 126.0(2) . . ?
C01N C00R C00W 122.3(2) . . ?
O008 C00S N00M 125.0(2) . . ?
O008 C00S C00W 127.7(2) . . ?
N00M C00S C00W 107.28(19) . . ?
C01D C00U C01V 118.5(2) . . ?
C01D C00U C017 120.8(2) . . ?
C01V C00U C017 120.6(2) . . ?
C013 C00W C00R 132.4(2) . . ?
C013 C00W C00S 107.23(19) . . ?
C00R C00W C00S 120.36(19) . . ?
C00R C00Y C01R 130.1(2) . . ?
C00R C00Y S002 110.90(17) . . ?
C01R C00Y S002 118.69(17) . . ?
C01E C01B C01S 118.3(2) . . ?
C01E C01B C01Q 121.3(2) . . ?
C01S C01B C01Q 120.3(2) . . ?
C01M C01D C00U 120.9(2) . . ?
C01M C01D H01H 119.5 . . ?
C00U C01D H01H 119.5 . . ?
C01O C01E C01B 121.1(2) . . ?
C01O C01E H01I 119.5 . . ?
C01B C01E H01I 119.5 . . ?
C01O C01G C01Y 120.0(2) . . ?
C01O C01G C01X 121.3(2) . . ?
C01Y C01G C01X 118.6(2) . . ?
C015 C01H C01K 128.6(2) . . ?
C015 C01H S004 111.14(17) . . ?
C01K C01H S004 120.02(18) . . ?
C017 C01I C015 113.4(2) . . ?
C017 C01I H01K 123.3 . . ?
C015 C01I H01K 123.3 . . ?
C01H C01K H01L 109.5 . . ?
C01H C01K H01M 109.5 . . ?
H01L C01K H01M 109.5 . . ?
C01H C01K H01N 109.5 . . ?
H01L C01K H01N 109.5 . . ?
H01M C01K H01N 109.5 . . ?
C01D C01M C021 119.4(2) . . ?
C01D C01M H01O 120.3 . . ?
C021 C01M H01O 120.3 . . ?
C01Q C01N C00R 114.5(2) . . ?
C01Q C01N H01P 122.8 . . ?
C00R C01N H01P 122.8 . . ?
C01G C01O C01E 119.8(2) . . ?
C01G C01O H01Q 120.1 . . ?
C01E C01O H01Q 120.1 . . ?
C01N C01Q C01B 127.5(2) . . ?
C01N C01Q S002 109.97(17) . . ?
C01B C01Q S002 122.09(17) . . ?
C00Y C01R H01R 109.5 . . ?
C00Y C01R H01S 109.5 . . ?
H01R C01R H01S 109.5 . . ?
C00Y C01R H01T 109.5 . . ?
H01R C01R H01T 109.5 . . ?
H01S C01R H01T 109.5 . . ?
C01Y C01S C01B 121.1(2) . . ?
C01Y C01S H01U 119.4 . . ?
C01B C01S H01U 119.4 . . ?
N00M C01U H01V 109.5 . . ?
N00M C01U H01X 109.5 . . ?
H01V C01U H01X 109.5 . . ?
N00M C01U H01Y 109.5 . . ?
H01V C01U H01Y 109.5 . . ?
H01X C01U H01Y 109.5 . . ?
C01Z C01V C00U 120.7(2) . . ?
C01Z C01V H01Z 119.6 . . ?
C00U C01V H01Z 119.6 . . ?
F00D C01X F00A 107.3(2) . . ?
F00D C01X F00F 105.8(2) . . ?
F00A C01X F00F 105.7(2) . . ?
F00D C01X C01G 112.8(2) . . ?
F00A C01X C01G 112.3(2) . . ?
F00F C01X C01G 112.4(2) . . ?
C01S C01Y C01G 119.6(2) . . ?
C01S C01Y H01 120.2 . . ?
C01G C01Y H01 120.2 . . ?
C01V C01Z C021 119.9(2) . . ?
C01V C01Z H1 120.0 . . ?
C021 C01Z H1 120.0 . . ?
C00W C013 C015 134.1(2) . . ?
C00W C013 C019 109.7(2) . . ?
C015 C013 C019 115.81(19) . . ?
C01H C015 C01I 112.1(2) . . ?
C01H C015 C013 125.1(2) . . ?
C01I C015 C013 121.9(2) . . ?
C01I C017 C00U 126.6(2) . . ?
C01I C017 S004 110.69(17) . . ?
C00U C017 S004 122.33(18) . . ?
O00B C019 N00M 112.36(19) . . ?
O00B C019 C013 111.04(19) . . ?
N00M C019 C013 102.69(17) . . ?
O00B C019 H019 110.2 . . ?
N00M C019 H019 110.2 . . ?
C013 C019 H019 110.2 . . ?
C01Z C021 C01M 120.3(2) . . ?
C01Z C021 C027 118.7(2) . . ?
C01M C021 C027 121.0(2) . . ?
F00J C027 F009 107.1(2) . . ?
F00J C027 F00C 107.0(2) . . ?
F009 C027 F00C 104.9(2) . . ?
F00J C027 C021 112.4(2) . . ?
F009 C027 C021 112.1(2) . . ?
F00C C027 C021 112.8(2) . . ?

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
C00Z C00Q C00T C01F 178.6(2) . . . . ?
C00V C00Q C00T C01F -4.7(4) . . . . ?
C00Z C00Q C00T S001 -0.8(2) . . . . ?
C00V C00Q C00T S001 175.90(18) . . . . ?
C012 S001 C00T C00Q 1.40(18) . . . . ?
C012 S001 C00T C01F -178.03(18) . . . . ?
C00T C00Q C00V C010 40.9(4) . . . . ?
C00Z C00Q C00V C010 -142.7(3) . . . . ?
C00T C00Q C00V C01J -138.7(2) . . . . ?
C00Z C00Q C00V C01J 37.7(3) . . . . ?
C00T C00Q C00Z C012 -0.5(3) . . . . ?
C00V C00Q C00Z C012 -177.4(2) . . . . ?
C011 S003 C01A C018 0.51(18) . . . . ?
C011 S003 C01A C016 -174.52(19) . . . . ?
C01L N00P C01J O00E 121.6(2) . . . . ?
C028 N00P C01J O00E -61.8(3) . . . . ?
C01L N00P C01J C00V -1.5(3) . . . . ?
C028 N00P C01J C00V 175.0(2) . . . . ?
C010 C00V C01J O00E -121.1(2) . . . . ?
C00Q C00V C01J O00E 58.6(3) . . . . ?
C010 C00V C01J N00P 1.1(2) . . . . ?
C00Q C00V C01J N00P -179.18(19) . . . . ?
C01J N00P C01L O00G 179.7(2) . . . . ?
C028 N00P C01L O00G 3.2(4) . . . . ?
C01J N00P C01L C010 1.3(3) . . . . ?
C028 N00P C01L C010 -175.2(2) . . . . ?
C016 C01C C01W C01P 0.2(4) . . . . ?
C023 C01P C01W C01C -2.4(4) . . . . ?
C026 C01P C01W C01C 174.3(2) . . . . ?
C00Q C00V C010 C00X 4.4(4) . . . . ?
C01J C00V C010 C00X -176.0(2) . . . . ?
C00Q C00V C010 C01L 179.9(2) . . . . ?
C01J C00V C010 C01L -0.5(3) . . . . ?
C011 C00X C010 C00V 47.1(4) . . . . ?
C018 C00X C010 C00V -139.5(3) . . . . ?
C011 C00X C010 C01L -128.1(2) . . . . ?
C018 C00X C010 C01L 45.4(3) . . . . ?
O00G C01L C010 C00V -178.8(2) . . . . ?
N00P C01L C010 C00V -0.5(3) . . . . ?
O00G C01L C010 C00X -2.6(4) . . . . ?
N00P C01L C010 C00X 175.8(2) . . . . ?
C018 C00X C011 C01T -176.8(2) . . . . ?
C010 C00X C011 C01T -2.9(4) . . . . ?
C018 C00X C011 S003 0.3(2) . . . . ?
C010 C00X C011 S003 174.32(18) . . . . ?
C01A S003 C011 C00X -0.49(18) . . . . ?
C01A S003 C011 C01T 176.99(19) . . . . ?
C00Q C00Z C012 C014 -178.6(2) . . . . ?
C00Q C00Z C012 S001 1.6(3) . . . . ?
C00T S001 C012 C00Z -1.69(18) . . . . ?
C00T S001 C012 C014 178.4(2) . . . . ?
C00Z C012 C014 C029 32.6(4) . . . . ?
S001 C012 C014 C029 -147.5(2) . . . . ?
C00Z C012 C014 C022 -145.4(3) . . . . ?
S001 C012 C014 C022 34.5(3) . . . . ?
C01W C01C C016 C020 2.0(4) . . . . ?
C01W C01C C016 C01A -175.2(2) . . . . ?
C018 C01A C016 C01C 26.5(4) . . . . ?
S003 C01A C016 C01C -159.39(19) . . . . ?
C018 C01A C016 C020 -150.6(3) . . . . ?
S003 C01A C016 C020 23.5(3) . . . . ?
C016 C01A C018 C00X 174.2(2) . . . . ?
S003 C01A C018 C00X -0.4(3) . . . . ?
C011 C00X C018 C01A 0.0(3) . . . . ?
C010 C00X C018 C01A -174.1(2) . . . . ?
C01C C016 C020 C023 -2.2(4) . . . . ?
C01A C016 C020 C023 175.0(2) . . . . ?
C029 C014 C022 C024 -0.4(4) . . . . ?
C012 C014 C022 C024 177.6(2) . . . . ?
C016 C020 C023 C01P 0.1(4) . . . . ?
C01W C01P C023 C020 2.2(4) . . . . ?
C026 C01P C023 C020 -174.6(3) . . . . ?
C014 C022 C024 C025 0.4(4) . . . . ?
C022 C024 C025 C02B 0.1(5) . . . . ?
C022 C024 C025 C02C -179.3(3) . . . . ?
C029 C02B C025 C024 -0.6(5) . . . . ?
C029 C02B C025 C02C 178.8(3) . . . . ?
F00K C02C C025 C024 -13.6(5) . . . . ?
F00O C02C C025 C024 112.2(3) . . . . ?
F00N C02C C025 C024 -130.7(3) . . . . ?
F00K C02C C025 C02B 167.0(3) . . . . ?
F00O C02C C025 C02B -67.2(4) . . . . ?
F00N C02C C025 C02B 49.8(4) . . . . ?
C023 C01P C026 F00L 80.9(3) . . . . ?
C01W C01P C026 F00L -95.9(3) . . . . ?
C023 C01P C026 F00I -157.2(3) . . . . ?
C01W C01P C026 F00I 26.0(4) . . . . ?
C023 C01P C026 F00H -37.4(3) . . . . ?
C01W C01P C026 F00H 145.9(2) . . . . ?
C025 C02B C029 C014 0.6(5) . . . . ?
C022 C014 C029 C02B -0.1(5) . . . . ?
C012 C014 C029 C02B -178.2(3) . . . . ?
C019 N00M C00S O008 175.5(2) . . . . ?
C01U N00M C00S O008 1.4(4) . . . . ?
C019 N00M C00S C00W -2.6(2) . . . . ?
C01U N00M C00S C00W -176.7(2) . . . . ?
C00Y C00R C00W C013 -26.7(4) . . . . ?
C01N C00R C00W C013 158.0(2) . . . . ?
C00Y C00R C00W C00S 152.7(2) . . . . ?
C01N C00R C00W C00S -22.7(3) . . . . ?
O008 C00S C00W C013 -171.6(2) . . . . ?
N00M C00S C00W C013 6.4(2) . . . . ?
O008 C00S C00W C00R 8.9(3) . . . . ?
N00M C00S C00W C00R -173.08(19) . . . . ?
C01N C00R C00Y C01R 170.3(2) . . . . ?
C00W C00R C00Y C01R -5.5(4) . . . . ?
C01N C00R C00Y S002 -3.5(2) . . . . ?
C00W C00R C00Y S002 -179.25(18) . . . . ?
C01Q S002 C00Y C00R 3.19(18) . . . . ?
C01Q S002 C00Y C01R -171.40(19) . . . . ?
C01V C00U C01D C01M -3.8(4) . . . . ?
C017 C00U C01D C01M 171.6(2) . . . . ?
C01S C01B C01E C01O 2.9(4) . . . . ?
C01Q C01B C01E C01O -173.5(2) . . . . ?
C017 S004 C01H C015 0.65(18) . . . . ?
C017 S004 C01H C01K -174.03(19) . . . . ?
C00U C01D C01M C021 0.6(4) . . . . ?
C00Y C00R C01N C01Q 2.0(3) . . . . ?
C00W C00R C01N C01Q 178.0(2) . . . . ?
C01Y C01G C01O C01E -0.1(4) . . . . ?
C01X C01G C01O C01E 177.8(2) . . . . ?
C01B C01E C01O C01G -1.7(4) . . . . ?
C00R C01N C01Q C01B -172.1(2) . . . . ?
C00R C01N C01Q S002 0.4(3) . . . . ?
C01E C01B C01Q C01N 176.3(2) . . . . ?
C01S C01B C01Q C01N -0.1(4) . . . . ?
C01E C01B C01Q S002 4.6(3) . . . . ?
C01S C01B C01Q S002 -171.77(19) . . . . ?
C00Y S002 C01Q C01N -2.04(18) . . . . ?
C00Y S002 C01Q C01B 170.92(19) . . . . ?
C01E C01B C01S C01Y -2.4(4) . . . . ?
C01Q C01B C01S C01Y 174.1(2) . . . . ?
C01D C00U C01V C01Z 4.0(4) . . . . ?
C017 C00U C01V C01Z -171.5(2) . . . . ?
C01O C01G C01X F00D 11.0(4) . . . . ?
C01Y C01G C01X F00D -171.0(2) . . . . ?
C01O C01G C01X F00A 132.4(3) . . . . ?
C01Y C01G C01X F00A -49.6(3) . . . . ?
C01O C01G C01X F00F -108.5(3) . . . . ?
C01Y C01G C01X F00F 69.5(3) . . . . ?
C01B C01S C01Y C01G 0.6(4) . . . . ?
C01O C01G C01Y C01S 0.7(4) . . . . ?
C01X C01G C01Y C01S -177.3(2) . . . . ?
C00U C01V C01Z C021 -0.9(4) . . . . ?
C00R C00W C013 C015 -15.0(4) . . . . ?
C00S C00W C013 C015 165.6(2) . . . . ?
C00R C00W C013 C019 171.9(2) . . . . ?
C00S C00W C013 C019 -7.5(2) . . . . ?
C01K C01H C015 C01I 173.4(2) . . . . ?
S004 C01H C015 C01I -0.7(2) . . . . ?
C01K C01H C015 C013 3.9(4) . . . . ?
S004 C01H C015 C013 -170.17(17) . . . . ?
C017 C01I C015 C01H 0.4(3) . . . . ?
C017 C01I C015 C013 170.3(2) . . . . ?
C00W C013 C015 C01H -38.8(4) . . . . ?
C019 C013 C015 C01H 134.0(2) . . . . ?
C00W C013 C015 C01I 152.7(2) . . . . ?
C019 C013 C015 C01I -34.5(3) . . . . ?
C015 C01I C017 C00U -172.9(2) . . . . ?
C015 C01I C017 S004 0.1(3) . . . . ?
C01D C00U C017 C01I -30.8(4) . . . . ?
C01V C00U C017 C01I 144.5(3) . . . . ?
C01D C00U C017 S004 156.96(19) . . . . ?
C01V C00U C017 S004 -27.7(3) . . . . ?
C01H S004 C017 C01I -0.42(18) . . . . ?
C01H S004 C017 C00U 172.9(2) . . . . ?
C00S N00M C019 O00B -121.1(2) . . . . ?
C01U N00M C019 O00B 53.2(3) . . . . ?
C00S N00M C019 C013 -1.7(2) . . . . ?
C01U N00M C019 C013 172.5(2) . . . . ?
C00W C013 C019 O00B 126.2(2) . . . . ?
C015 C013 C019 O00B -48.3(3) . . . . ?
C00W C013 C019 N00M 5.9(2) . . . . ?
C015 C013 C019 N00M -168.60(18) . . . . ?
C01V C01Z C021 C01M -2.3(4) . . . . ?
C01V C01Z C021 C027 177.6(2) . . . . ?
C01D C01M C021 C01Z 2.5(4) . . . . ?
C01D C01M C021 C027 -177.5(2) . . . . ?
C01Z C021 C027 F00J -47.9(4) . . . . ?
C01M C021 C027 F00J 132.1(3) . . . . ?
C01Z C021 C027 F009 72.8(3) . . . . ?
C01M C021 C027 F009 -107.2(3) . . . . ?
C01Z C021 C027 F00C -169.0(2) . . . . ?
C01M C021 C027 F00C 11.0(3) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_c-1d
_database_code_depnum_ccdc_archive 'CCDC 2216109'
loop_
_audit_author_name
_audit_author_address
'Meilan Zhang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_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         '0.5(C32 H25 N O2 S2)'
_chemical_formula_sum            'C16 H12 N0.50 O S'
_chemical_formula_weight         259.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   8.8947(3)
_cell_length_b                   13.1617(4)
_cell_length_c                   13.1668(5)
_cell_angle_alpha                111.277(3)
_cell_angle_beta                 101.207(3)
_cell_angle_gamma                107.313(3)
_cell_volume                     1289.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16954
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      55.3960
_cell_measurement_theta_min      3.3440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.378
_diffrn_reflns_theta_min         3.330
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00 134.00   0.50    0.05    --   61.43  51.00  88.00  176
  2  ω     38.00 134.00   0.50    0.05    --   61.43  77.00   0.00  192
  3  ω     45.00 124.00   0.50    0.05    --   61.43  57.00 -90.00  158
  4  ω     38.00 134.00   0.50    0.05    --   61.43  77.00-180.00  192
  5  ω    -80.00  11.00   0.50    0.05    --  -64.24  19.00  90.00  182
  6  ω    -88.00   9.00   0.50    0.05    --  -64.24  77.00  90.00  194
  7  ω    -80.00   9.00   0.50    0.05    --  -64.24  51.00  88.00  178
  8  ω    -16.00  72.00   0.50    0.05    --   -1.41  38.00-180.00  176
  9  ω    -88.00   9.00   0.50    0.05    --  -64.24  77.00-150.00  194
 10  ω    -80.00   9.00   0.50    0.05    --  -64.24  57.00-150.00  178
 11  ω    -16.00  72.00   0.50    0.05    --   -1.41  51.00  88.00  176
 12  ω   -136.00 -88.00   0.50    0.05    --  -64.24 -99.00  60.00   96
 13  ω   -136.00 -88.00   0.50    0.05    --  -64.24 -99.00  30.00   96
 14  ω    -74.00  22.00   0.50    0.05    --   -1.41 -77.00 -30.00  192
 15  ω    -74.00  15.00   0.50    0.05    --   -1.41 -51.00 -57.00  178
 16  ω   -136.00 -88.00   0.50    0.05    --  -64.24 -99.00-180.00   96
 17  ω   -136.00 -48.00   0.50    0.05    --  -64.24 -51.00 -57.00  176
 18  ω    -74.00  15.00   0.50    0.05    --   -1.41 -57.00-150.00  178
 19  ω   -112.00 -20.00   0.50    0.05    --  -64.24 125.00  90.00  184
 20  ω     20.00 110.00   0.50    0.05    --   61.43-125.00 -60.00  180
 21  ω     -8.00  96.00   0.50    0.05    --   61.43 -99.00 -60.00  208
 22  ω    -11.00  77.00   0.50    0.05    --   61.43 -51.00 -57.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0010575000
_diffrn_orient_matrix_UB_12      -0.1033706000
_diffrn_orient_matrix_UB_13      -0.0692762000
_diffrn_orient_matrix_UB_21      0.1326055000
_diffrn_orient_matrix_UB_22      0.0594833000
_diffrn_orient_matrix_UB_23      -0.0199634000
_diffrn_orient_matrix_UB_31      0.1026340000
_diffrn_orient_matrix_UB_32      0.0027054000
_diffrn_orient_matrix_UB_33      0.0909491000
_diffrn_oxdiff_digest_frames     
;
01c0a42a881bbe4c1963a8e800e76d260003756b40d
;
_diffrn_oxdiff_digest_hkl        
;
01ad9c90c967f8d4fa341cd20d0adc1e06a10c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4475
_reflns_number_total             4866
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.8714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: C37(0.6) H37A(0.6) H37B(0.6) H37C(0.6) C36(0.6) H36A(0.6)
 H36B(0.6) H36C(0.6) C9(0.6) C8(0.6) C8A(0.4) C36A(0.4) H36D(0.4) H36E(0.4)
 H36F(0.4) C37A(0.4) H37D(0.4) H37E(0.4) H37F(0.4) C9A(0.4)
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C12(H12), C27(H27), C20(H20), C33(H33), C17(H17), C5(H5), C26(H26),
 C32(H32), C29(H29), C23(H23), C19(H19), C31(H31), C30(H30), C25(H25), C18(H18),
  C24(H24)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C37A(H37D,
 H37E,H37F)
3.d Idealised tetrahedral OH refined as rotating group:
 O35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S7 S 0.50628(5) 0.21460(4) 0.79274(3) 0.02279(12) Uani 1 1 d . . . . .
S10 S 0.27673(5) 0.05349(3) 0.48181(3) 0.02163(12) Uani 1 1 d . . . . .
O35 O 0.66684(15) 0.65168(11) 0.76208(11) 0.0270(3) Uani 1 1 d . . . . .
H35 H 0.699864 0.619271 0.708318 0.040 Uiso 1 1 calc GR . . . .
O34 O 0.24758(15) 0.45559(10) 0.43512(10) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.39214(17) 0.58468(12) 0.63013(12) 0.0196(3) Uani 1 1 d . . . . .
C15 C 0.3230(2) 0.47555(14) 0.53388(14) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.3557(2) 0.39055(14) 0.57342(14) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.4956(2) 0.58563(14) 0.73295(14) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.458612 0.618150 0.800295 0.025 Uiso 1 1 calc R . . . .
C21 C 0.2033(2) 0.67069(16) 0.57117(15) 0.0237(4) Uani 1 1 d . . . . .
H21 H 0.122462 0.593065 0.517290 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4522(2) 0.45443(14) 0.69451(14) 0.0198(3) Uani 1 1 d . . . . .
C16 C 0.3584(2) 0.68593(15) 0.63740(15) 0.0214(4) Uani 1 1 d . . . . .
C22 C 0.0973(2) -0.02421(15) 0.24992(14) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.2051(2) 0.19124(15) 0.39600(15) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.161920 0.216568 0.342200 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1835(2) 0.07633(15) 0.36580(14) 0.0207(3) Uani 1 1 d . . . . .
C27 C 0.1257(2) -0.12803(16) 0.22263(15) 0.0252(4) Uani 1 1 d . . . . .
H27 H 0.201330 -0.133689 0.280045 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2979(2) 0.27042(15) 0.51483(15) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.1677(2) 0.76936(17) 0.58437(17) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.062238 0.759031 0.539071 0.034 Uiso 1 1 calc R . . . .
C28 C 0.7046(2) 0.37963(16) 1.02118(15) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.5008(2) 0.39953(15) 0.75488(15) 0.0279(4) Uani 1 1 d . . . . .
C33 C 0.7078(3) 0.28370(17) 1.04283(16) 0.0298(4) Uani 1 1 d . . . . .
H33 H 0.638226 0.204593 0.985319 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4763(2) 0.79972(16) 0.71638(16) 0.0273(4) Uani 1 1 d . . . . .
H17 H 0.582205 0.810458 0.761547 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5928(3) 0.44465(16) 0.87438(15) 0.0298(4) Uani 1 1 d . . . . .
H5 H 0.639475 0.527021 0.926942 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6084(2) 0.36077(15) 0.90718(15) 0.0253(4) Uani 1 1 d . . . . .
C26 C 0.0453(2) -0.22277(16) 0.11306(16) 0.0306(4) Uani 1 1 d . . . . .
H26 H 0.066299 -0.292782 0.095582 0.037 Uiso 1 1 calc R . . . .
C32 C 0.8114(3) 0.30275(19) 1.14737(16) 0.0333(4) Uani 1 1 d . . . . .
H32 H 0.812575 0.236683 1.160712 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8025(2) 0.49479(17) 1.10963(16) 0.0312(4) Uani 1 1 d . . . . .
H29 H 0.798200 0.561286 1.098264 0.037 Uiso 1 1 calc R . . . .
C23 C -0.0154(3) -0.01808(17) 0.16455(16) 0.0318(4) Uani 1 1 d . . . . .
H23 H -0.036778 0.051747 0.181459 0.038 Uiso 1 1 calc R . . . .
C19 C 0.2843(3) 0.88284(17) 0.66284(18) 0.0323(4) Uani 1 1 d . . . . .
H19 H 0.258933 0.950052 0.671411 0.039 Uiso 1 1 calc R . . . .
C31 C 0.9128(2) 0.41699(19) 1.23202(16) 0.0322(4) Uani 1 1 d . . . . .
H31 H 0.986756 0.429778 1.302318 0.039 Uiso 1 1 calc R . . . .
C30 C 0.9057(2) 0.51315(19) 1.21364(17) 0.0338(4) Uani 1 1 d . . . . .
H30 H 0.972151 0.592012 1.272801 0.041 Uiso 1 1 calc R . . . .
C25 C -0.0656(3) -0.21601(17) 0.02893(16) 0.0348(5) Uani 1 1 d . . . . .
H25 H -0.120564 -0.281016 -0.046460 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4379(3) 0.89788(16) 0.72869(18) 0.0332(4) Uani 1 1 d . . . . .
H18 H 0.517891 0.975705 0.782765 0.040 Uiso 1 1 calc R . . . .
C24 C -0.0959(3) -0.11382(19) 0.05523(17) 0.0390(5) Uani 1 1 d . . . . .
H24 H -0.172919 -0.109310 -0.002366 0.047 Uiso 1 1 calc R . . . .
C37 C 0.1645(6) 0.1861(4) 0.6339(3) 0.0171(8) Uani 0.6 1 d . . P A 1
H37A H 0.058059 0.143548 0.569195 0.026 Uiso 0.6 1 calc GR . P A 1
H37B H 0.171446 0.264317 0.685164 0.026 Uiso 0.6 1 calc GR . P A 1
H37C H 0.170845 0.140020 0.677478 0.026 Uiso 0.6 1 calc GR . P A 1
C36 C 0.6301(6) 0.2757(4) 0.6386(3) 0.0177(8) Uani 0.6 1 d . . P A 1
H36A H 0.735812 0.320775 0.704054 0.027 Uiso 0.6 1 calc GR . P A 1
H36B H 0.628311 0.314688 0.587775 0.027 Uiso 0.6 1 calc GR . P A 1
H36C H 0.620177 0.194446 0.594913 0.027 Uiso 0.6 1 calc GR . P A 1
C9 C 0.3053(4) 0.2019(3) 0.5884(3) 0.0131(7) Uani 0.6 1 d . . P A 1
C8 C 0.4876(3) 0.2716(3) 0.6827(3) 0.0100(6) Uani 0.6 1 d . . P A 1
C8A C 0.3997(12) 0.2605(5) 0.6955(6) 0.060(2) Uani 0.4 1 d . . P A 2
C36A C 0.1951(10) 0.2164(7) 0.6863(7) 0.0404(18) Uani 0.4 1 d . . P A 2
H36D H 0.143562 0.129453 0.654914 0.061 Uiso 0.4 1 calc GR . P A 2
H36E H 0.135956 0.241021 0.635010 0.061 Uiso 0.4 1 calc GR . P A 2
H36F H 0.187979 0.253157 0.763590 0.061 Uiso 0.4 1 calc GR . P A 2
C37A C 0.5898(10) 0.2487(7) 0.5875(7) 0.0399(18) Uani 0.4 1 d . . P A 2
H37D H 0.636230 0.204576 0.621069 0.060 Uiso 0.4 1 calc GR . P A 2
H37E H 0.654085 0.334393 0.636399 0.060 Uiso 0.4 1 calc GR . P A 2
H37F H 0.596291 0.227680 0.509531 0.060 Uiso 0.4 1 calc GR . P A 2
C9A C 0.3812(11) 0.2119(6) 0.5795(6) 0.0468(19) Uani 0.4 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S7 C6 1.7666(18) . ?
S7 C8 1.861(3) . ?
S7 C8A 1.826(6) . ?
S10 C11 1.7609(17) . ?
S10 C9 1.851(4) . ?
S10 C9A 1.817(6) . ?
O35 C2 1.402(2) . ?
O34 C15 1.232(2) . ?
N1 C15 1.378(2) . ?
N1 C2 1.475(2) . ?
N1 C16 1.426(2) . ?
C15 C14 1.471(2) . ?
C14 C3 1.432(2) . ?
C14 C13 1.355(2) . ?
C2 C3 1.510(2) . ?
C21 C16 1.394(2) . ?
C21 C20 1.385(2) . ?
C3 C4 1.346(2) . ?
C16 C17 1.391(3) . ?
C22 C11 1.464(2) . ?
C22 C27 1.395(2) . ?
C22 C23 1.396(3) . ?
C12 C11 1.358(2) . ?
C12 C13 1.420(2) . ?
C27 C26 1.382(3) . ?
C13 C9 1.550(4) . ?
C13 C9A 1.561(6) . ?
C20 C19 1.384(3) . ?
C28 C33 1.399(3) . ?
C28 C6 1.466(2) . ?
C28 C29 1.397(3) . ?
C4 C5 1.425(2) . ?
C4 C8 1.559(3) . ?
C4 C8A 1.574(7) . ?
C33 C32 1.388(3) . ?
C17 C18 1.395(3) . ?
C5 C6 1.356(2) . ?
C26 C25 1.380(3) . ?
C32 C31 1.379(3) . ?
C29 C30 1.384(3) . ?
C23 C24 1.385(3) . ?
C19 C18 1.382(3) . ?
C31 C30 1.389(3) . ?
C25 C24 1.384(3) . ?
C37 C9 1.483(5) . ?
C36 C8 1.488(6) . ?
C9 C8 1.587(4) . ?
C8A C36A 1.703(13) . ?
C8A C9A 1.378(10) . ?
C37A C9A 1.744(13) . ?

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
C6 S7 C8 91.62(11) . . ?
C6 S7 C8A 93.2(2) . . ?
C11 S10 C9 91.35(13) . . ?
C11 S10 C9A 93.2(2) . . ?
C15 N1 C2 113.31(13) . . ?
C15 N1 C16 125.30(14) . . ?
C16 N1 C2 121.14(14) . . ?
O34 C15 N1 125.43(15) . . ?
O34 C15 C14 127.99(15) . . ?
N1 C15 C14 106.58(13) . . ?
C3 C14 C15 108.35(14) . . ?
C13 C14 C15 129.37(15) . . ?
C13 C14 C3 122.05(15) . . ?
O35 C2 N1 112.46(13) . . ?
O35 C2 C3 112.88(14) . . ?
N1 C2 C3 101.78(13) . . ?
C20 C21 C16 119.63(17) . . ?
C14 C3 C2 108.75(14) . . ?
C4 C3 C14 121.83(15) . . ?
C4 C3 C2 129.24(15) . . ?
C21 C16 N1 120.07(15) . . ?
C17 C16 N1 119.75(15) . . ?
C17 C16 C21 120.04(16) . . ?
C27 C22 C11 120.71(16) . . ?
C27 C22 C23 118.69(16) . . ?
C23 C22 C11 120.60(16) . . ?
C11 C12 C13 114.34(15) . . ?
C22 C11 S10 119.52(12) . . ?
C12 C11 S10 113.67(13) . . ?
C12 C11 C22 126.79(15) . . ?
C26 C27 C22 120.81(17) . . ?
C14 C13 C12 130.96(16) . . ?
C14 C13 C9 116.83(19) . . ?
C14 C13 C9A 114.6(3) . . ?
C12 C13 C9 111.36(19) . . ?
C12 C13 C9A 112.6(3) . . ?
C19 C20 C21 120.70(17) . . ?
C33 C28 C6 121.27(16) . . ?
C29 C28 C33 118.11(16) . . ?
C29 C28 C6 120.55(16) . . ?
C3 C4 C5 130.99(16) . . ?
C3 C4 C8 116.50(18) . . ?
C3 C4 C8A 114.6(3) . . ?
C5 C4 C8 111.35(17) . . ?
C5 C4 C8A 111.9(3) . . ?
C32 C33 C28 120.75(18) . . ?
C16 C17 C18 119.45(17) . . ?
C6 C5 C4 114.72(16) . . ?
C28 C6 S7 119.12(13) . . ?
C5 C6 S7 113.18(13) . . ?
C5 C6 C28 127.62(16) . . ?
C25 C26 C27 120.22(18) . . ?
C31 C32 C33 120.42(18) . . ?
C30 C29 C28 120.77(18) . . ?
C24 C23 C22 120.00(18) . . ?
C18 C19 C20 119.65(17) . . ?
C32 C31 C30 119.45(17) . . ?
C29 C30 C31 120.39(19) . . ?
C26 C25 C24 119.52(17) . . ?
C19 C18 C17 120.54(18) . . ?
C25 C24 C23 120.76(19) . . ?
C13 C9 S10 103.1(2) . . ?
C13 C9 C8 105.6(2) . . ?
C37 C9 S10 108.1(3) . . ?
C37 C9 C13 111.7(3) . . ?
C37 C9 C8 115.9(3) . . ?
C8 C9 S10 111.7(2) . . ?
C4 C8 S7 102.20(17) . . ?
C4 C8 C9 105.7(2) . . ?
C36 C8 S7 109.3(2) . . ?
C36 C8 C4 111.1(3) . . ?
C36 C8 C9 116.7(3) . . ?
C9 C8 S7 110.9(2) . . ?
C4 C8A S7 103.1(4) . . ?
C4 C8A C36A 114.4(6) . . ?
C36A C8A S7 108.2(5) . . ?
C9A C8A S7 120.8(6) . . ?
C9A C8A C4 110.7(6) . . ?
C9A C8A C36A 100.1(7) . . ?
C13 C9A S10 104.1(4) . . ?
C13 C9A C37A 110.8(6) . . ?
C8A C9A S10 124.1(6) . . ?
C8A C9A C13 112.1(6) . . ?
C8A C9A C37A 100.7(7) . . ?
C37A C9A S10 104.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_o-1d
_database_code_depnum_ccdc_archive 'CCDC 2216108'
loop_
_audit_author_name
_audit_author_address
'Meilan Zhang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H25 N O2 S2'
_chemical_formula_weight         519.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.9974(2)
_cell_length_b                   9.53056(17)
_cell_length_c                   29.6085(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.8366(18)
_cell_angle_gamma                90
_cell_volume                     2538.66(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36722
_cell_measurement_theta_min      2.5730
_cell_measurement_theta_max      60.0560

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55776
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.595
_diffrn_reflns_theta_max         60.474
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11295
_reflns_number_gt                10591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0339P)²+1.4317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11295
_refine_ls_number_parameters     673
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
S27 S 0.70127(8) 0.31796(8) 0.34499(2) 0.02197(15) Uani 1 1 d . . . . .
S11 S 1.15291(8) 0.66252(8) 0.44039(2) 0.02273(15) Uani 1 1 d . . . . .
S48 S 0.21598(8) 0.67221(8) 0.15680(2) 0.02334(15) Uani 1 1 d . . . . .
S64 S 0.67435(8) 0.33603(8) 0.05684(2) 0.02411(16) Uani 1 1 d . . . . .
O36 O 0.7355(2) 0.6761(2) 0.55310(6) 0.0202(4) Uani 1 1 d . . . . .
H36 H 0.666061 0.711213 0.537540 0.030 Uiso 1 1 calc R U . . .
O35 O 0.4605(2) 0.3095(2) 0.50536(7) 0.0230(4) Uani 1 1 d . . . . .
O72 O -0.0410(2) 0.6710(2) -0.00181(7) 0.0245(4) Uani 1 1 d . . . . .
O73 O 0.2370(2) 0.3133(2) -0.05266(7) 0.0219(4) Uani 1 1 d . . . . .
H73 H 0.174771 0.273977 -0.035989 0.033 Uiso 1 1 calc R U . . .
N12 N 0.6138(3) 0.4512(2) 0.54883(8) 0.0179(5) Uani 1 1 d . . . . .
N49 N 0.1099(3) 0.5351(3) -0.04652(8) 0.0195(5) Uani 1 1 d . . . . .
C45 C 0.0269(3) 0.5827(3) 0.09883(10) 0.0204(6) Uani 1 1 d . . . . .
H45 H -0.062600 0.551615 0.084637 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7500(3) 0.5333(3) 0.54241(9) 0.0179(5) Uani 1 1 d . . . . .
H16 H 0.832717 0.491623 0.560939 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7806(3) 0.5109(3) 0.49265(9) 0.0168(5) Uani 1 1 d . . . . .
C17 C 0.5613(3) 0.4182(3) 0.59263(9) 0.0190(6) Uani 1 1 d . . . . .
C46 C 0.1643(3) 0.5957(3) 0.07555(10) 0.0201(6) Uani 1 1 d . . . . .
C24 C 0.6541(3) 0.3885(3) 0.42661(9) 0.0192(6) Uani 1 1 d . . . . .
C61 C 0.4123(3) 0.4077(3) 0.03118(9) 0.0194(6) Uani 1 1 d . . . . .
C52 C 0.2862(3) 0.4766(3) 0.00874(9) 0.0190(6) Uani 1 1 d . . . . .
C53 C 0.2484(3) 0.4556(3) -0.04093(9) 0.0182(6) Uani 1 1 d . . . . .
H53 H 0.327257 0.500409 -0.059519 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5225(3) 0.3697(3) 0.35812(10) 0.0200(6) Uani 1 1 d . . . . .
C14 C 0.6738(3) 0.4299(3) 0.47401(9) 0.0177(5) Uani 1 1 d . . . . .
C1 C 1.0068(4) 0.8018(3) 0.36880(10) 0.0247(6) Uani 1 1 d . . . . .
C7 C 0.9968(3) 0.7116(3) 0.40908(9) 0.0215(6) Uani 1 1 d . . . . .
C13 C 0.5684(3) 0.3875(3) 0.50967(9) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.9003(3) 0.5830(3) 0.46905(9) 0.0177(5) Uani 1 1 d . . . . .
C63 C 0.5274(4) 0.2844(3) 0.09045(10) 0.0231(6) Uani 1 1 d . . . . .
C28 C 0.4035(3) 0.3717(3) 0.32363(10) 0.0220(6) Uani 1 1 d . . . . .
C50 C 0.0677(3) 0.5952(3) -0.00696(10) 0.0198(6) Uani 1 1 d . . . . .
C47 C 0.2777(3) 0.6464(3) 0.10254(10) 0.0223(6) Uani 1 1 d . . . . .
C22 C 0.5100(3) 0.2835(3) 0.60280(10) 0.0212(6) Uani 1 1 d . . . . .
H22 H 0.505404 0.213395 0.580030 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5677(4) 0.5201(3) 0.62619(10) 0.0246(6) Uani 1 1 d . . . . .
H18 H 0.601710 0.611926 0.619324 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7657(3) 0.3404(3) 0.39962(10) 0.0208(6) Uani 1 1 d . . . . .
C33 C 0.4341(4) 0.3515(3) 0.27795(10) 0.0272(7) Uani 1 1 d . . . . .
H33 H 0.533556 0.335779 0.268889 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8723(3) 0.6619(3) 0.42871(9) 0.0198(5) Uani 1 1 d . . . . .
H8 H 0.775203 0.677859 0.416752 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5154(3) 0.4028(3) 0.40290(9) 0.0193(6) Uani 1 1 d . . . . .
H25 H 0.426622 0.432639 0.416980 0.023 Uiso 1 1 calc R U . . .
C38 C -0.0826(3) 0.6194(3) 0.17710(10) 0.0219(6) Uani 1 1 d . . . . .
C59 C -0.0158(3) 0.6971(3) -0.09891(10) 0.0227(6) Uani 1 1 d . . . . .
H59 H -0.015576 0.767792 -0.076285 0.027 Uiso 1 1 calc R U . . .
C74 C 0.4351(3) 0.6805(3) 0.09115(10) 0.0254(6) Uani 1 1 d . . . . .
H74A H 0.468665 0.761215 0.109117 0.038 Uiso 1 1 calc R U . . .
H74B H 0.441144 0.703303 0.058955 0.038 Uiso 1 1 calc R U . . .
H74C H 0.498609 0.599472 0.097934 0.038 Uiso 1 1 calc R U . . .
C65 C 0.5537(4) 0.2012(3) 0.13171(10) 0.0279(7) Uani 1 1 d . . . . .
C51 C 0.1802(3) 0.5542(3) 0.02819(10) 0.0194(6) Uani 1 1 d . . . . .
C44 C 0.0364(3) 0.6191(3) 0.14339(10) 0.0211(6) Uani 1 1 d . . . . .
C54 C 0.0458(3) 0.5653(3) -0.08973(10) 0.0197(6) Uani 1 1 d . . . . .
C60 C 0.5577(3) 0.4180(3) 0.01860(10) 0.0215(6) Uani 1 1 d . . . . .
C20 C 0.4735(4) 0.3543(3) 0.67984(11) 0.0314(7) Uani 1 1 d . . . . .
H20 H 0.443823 0.332392 0.709679 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4659(4) 0.2533(3) 0.64633(11) 0.0273(7) Uani 1 1 d . . . . .
H21 H 0.430076 0.162118 0.653270 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8942(4) 0.8983(3) 0.35943(10) 0.0298(7) Uani 1 1 d . . . . .
H6 H 0.812759 0.906333 0.379334 0.036 Uiso 1 1 calc R U . . .
C62 C 0.3968(3) 0.3301(3) 0.07214(9) 0.0224(6) Uani 1 1 d . . . . .
H62 H 0.303271 0.312052 0.085422 0.027 Uiso 1 1 calc R U . . .
C41 C -0.3097(4) 0.6114(4) 0.24043(11) 0.0301(7) Uani 1 1 d . . . . .
H41 H -0.386359 0.605923 0.262067 0.036 Uiso 1 1 calc R U . . .
C55 C 0.0490(4) 0.4643(3) -0.12322(10) 0.0268(7) Uani 1 1 d . . . . .
H55 H 0.092777 0.375352 -0.117284 0.032 Uiso 1 1 calc R U . . .
C43 C -0.0517(4) 0.6399(3) 0.22293(10) 0.0268(7) Uani 1 1 d . . . . .
H43 H 0.047691 0.656496 0.232804 0.032 Uiso 1 1 calc R U . . .
C57 C -0.0769(4) 0.6214(4) -0.17444(10) 0.0296(7) Uani 1 1 d . . . . .
H57 H -0.121148 0.639310 -0.203190 0.036 Uiso 1 1 calc R U . . .
C58 C -0.0772(4) 0.7240(3) -0.14127(10) 0.0272(7) Uani 1 1 d . . . . .
H58 H -0.119729 0.813200 -0.147578 0.033 Uiso 1 1 calc R U . . .
C71 C 0.6246(4) 0.4981(4) -0.01968(10) 0.0274(7) Uani 1 1 d . . . . .
H71A H 0.731676 0.508792 -0.014270 0.041 Uiso 1 1 calc R U . . .
H71B H 0.578216 0.590998 -0.021807 0.041 Uiso 1 1 calc R U . . .
H71C H 0.607448 0.446947 -0.047992 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5244(4) 0.4876(3) 0.66970(11) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.529696 0.557045 0.692678 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0489(3) 0.5753(3) 0.47984(9) 0.0196(6) Uani 1 1 d . . . . .
C32 C 0.3209(4) 0.3541(3) 0.24574(11) 0.0312(7) Uani 1 1 d . . . . .
H32 H 0.343125 0.340189 0.214795 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9249(3) 0.3071(3) 0.41101(10) 0.0254(6) Uani 1 1 d . . . . .
H34A H 0.956988 0.226134 0.393213 0.038 Uiso 1 1 calc R U . . .
H34B H 0.934380 0.285083 0.443254 0.038 Uiso 1 1 calc R U . . .
H34C H 0.987301 0.388255 0.403993 0.038 Uiso 1 1 calc R U . . .
C42 C -0.1645(4) 0.6362(4) 0.25409(11) 0.0314(7) Uani 1 1 d . . . . .
H42 H -0.142086 0.650837 0.285184 0.038 Uiso 1 1 calc R U . . .
C56 C -0.0118(4) 0.4931(3) -0.16542(10) 0.0303(7) Uani 1 1 d . . . . .
H56 H -0.008614 0.423779 -0.188442 0.036 Uiso 1 1 calc R U . . .
C39 C -0.2295(4) 0.6003(4) 0.16362(11) 0.0327(8) Uani 1 1 d . . . . .
H39 H -0.253439 0.591008 0.132411 0.039 Uiso 1 1 calc R U . . .
C37 C 1.1259(4) 0.4944(4) 0.51661(11) 0.0272(7) Uani 1 1 d . . . . .
H37A H 1.148405 0.399655 0.505822 0.041 Uiso 1 1 calc R U . . .
H37B H 1.061178 0.488452 0.542878 0.041 Uiso 1 1 calc R U . . .
H37C H 1.218550 0.542108 0.525228 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8997(5) 0.9830(4) 0.32128(11) 0.0377(9) Uani 1 1 d . . . . .
H5 H 0.821855 1.047794 0.315028 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1762(4) 0.3768(4) 0.25842(12) 0.0336(8) Uani 1 1 d . . . . .
H31 H 0.098929 0.380046 0.236245 0.040 Uiso 1 1 calc R U . . .
C40 C -0.3420(4) 0.5948(5) 0.19516(12) 0.0377(8) Uani 1 1 d . . . . .
H40 H -0.441817 0.579433 0.185455 0.045 Uiso 1 1 calc R U . . .
C66 C 0.6764(4) 0.2275(4) 0.16004(11) 0.0355(8) Uani 1 1 d . . . . .
H66 H 0.744760 0.299429 0.152426 0.043 Uiso 1 1 calc R U . . .
C2 C 1.1262(4) 0.7915(4) 0.33918(11) 0.0332(8) Uani 1 1 d . . . . .
H2 H 1.203989 0.726231 0.344946 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1441(4) 0.3947(5) 0.30350(13) 0.0394(9) Uani 1 1 d . . . . .
H30 H 0.044187 0.409500 0.312326 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2561(4) 0.3914(4) 0.33582(11) 0.0332(8) Uani 1 1 d . . . . .
H29 H 0.232277 0.402597 0.366763 0.040 Uiso 1 1 calc R U . . .
C70 C 0.4554(5) 0.0953(4) 0.14315(11) 0.0353(8) Uani 1 1 d . . . . .
H70 H 0.371470 0.076233 0.124296 0.042 Uiso 1 1 calc R U . . .
C69 C 0.4798(5) 0.0168(4) 0.18243(13) 0.0466(10) Uani 1 1 d . . . . .
H69 H 0.412029 -0.055287 0.190374 0.056 Uiso 1 1 calc R U . . .
C4 C 1.0182(5) 0.9728(4) 0.29257(12) 0.0423(10) Uani 1 1 d . . . . .
H4 H 1.022614 1.031570 0.266715 0.051 Uiso 1 1 calc R U . . .
C3 C 1.1304(5) 0.8778(5) 0.30117(12) 0.0439(10) Uani 1 1 d . . . . .
H3 H 1.211329 0.870978 0.281031 0.053 Uiso 1 1 calc R U . . .
C67 C 0.6993(4) 0.1500(5) 0.19899(12) 0.0431(10) Uani 1 1 d . . . . .
H67 H 0.781700 0.169827 0.218367 0.052 Uiso 1 1 calc R U . . .
C68 C 0.6017(5) 0.0437(5) 0.20954(13) 0.0499(11) Uani 1 1 d . . . . .
H68 H 0.618900 -0.011380 0.235837 0.060 Uiso 1 1 calc 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
S27 C23 1.723(3) . ?
S27 C26 1.732(3) . ?
S11 C10 1.721(3) . ?
S11 C7 1.735(3) . ?
S48 C47 1.725(3) . ?
S48 C44 1.733(3) . ?
S64 C60 1.720(3) . ?
S64 C63 1.737(3) . ?
O36 C16 1.404(3) . ?
O36 H36 0.8400 . ?
O35 C13 1.228(3) . ?
O72 C50 1.227(3) . ?
O73 C53 1.403(3) . ?
O73 H73 0.8400 . ?
N12 C13 1.366(4) . ?
N12 C17 1.422(3) . ?
N12 C16 1.469(4) . ?
N49 C50 1.363(4) . ?
N49 C54 1.425(4) . ?
N49 C53 1.466(4) . ?
C45 C44 1.366(4) . ?
C45 C46 1.430(4) . ?
C45 H45 0.9500 . ?
C16 C15 1.518(4) . ?
C16 H16 1.0000 . ?
C15 C14 1.345(4) . ?
C15 C9 1.464(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.398(4) . ?
C46 C47 1.374(4) . ?
C46 C51 1.466(4) . ?
C24 C23 1.371(4) . ?
C24 C25 1.429(4) . ?
C24 C14 1.466(4) . ?
C61 C60 1.369(4) . ?
C61 C62 1.429(4) . ?
C61 C52 1.462(4) . ?
C52 C51 1.343(4) . ?
C52 C53 1.518(4) . ?
C53 H53 1.0000 . ?
C26 C25 1.365(4) . ?
C26 C28 1.469(4) . ?
C14 C13 1.485(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.400(4) . ?
C1 C7 1.474(4) . ?
C7 C8 1.356(4) . ?
C9 C10 1.372(4) . ?
C9 C8 1.430(4) . ?
C63 C62 1.358(4) . ?
C63 C65 1.473(4) . ?
C28 C29 1.393(5) . ?
C28 C33 1.398(4) . ?
C50 C51 1.493(4) . ?
C47 C74 1.496(4) . ?
C22 C21 1.384(4) . ?
C22 H22 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C23 C34 1.501(4) . ?
C33 C32 1.385(4) . ?
C33 H33 0.9500 . ?
C8 H8 0.9500 . ?
C25 H25 0.9500 . ?
C38 C39 1.387(5) . ?
C38 C43 1.395(4) . ?
C38 C44 1.474(4) . ?
C59 C58 1.387(4) . ?
C59 C54 1.399(4) . ?
C59 H59 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C65 C70 1.387(5) . ?
C65 C66 1.399(5) . ?
C54 C55 1.382(4) . ?
C60 C71 1.500(4) . ?
C20 C21 1.384(4) . ?
C20 C19 1.384(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C6 C5 1.390(4) . ?
C6 H6 0.9500 . ?
C62 H62 0.9500 . ?
C41 C40 1.377(5) . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C55 C56 1.384(4) . ?
C55 H55 0.9500 . ?
C43 C42 1.382(5) . ?
C43 H43 0.9500 . ?
C57 C56 1.381(5) . ?
C57 C58 1.386(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C19 H19 0.9500 . ?
C10 C37 1.496(4) . ?
C32 C31 1.377(5) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 H42 0.9500 . ?
C56 H56 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C5 C4 1.377(6) . ?
C5 H5 0.9500 . ?
C31 C30 1.381(5) . ?
C31 H31 0.9500 . ?
C40 H40 0.9500 . ?
C66 C67 1.382(5) . ?
C66 H66 0.9500 . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C30 C29 1.380(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C70 C69 1.398(5) . ?
C70 H70 0.9500 . ?
C69 C68 1.374(7) . ?
C69 H69 0.9500 . ?
C4 C3 1.377(6) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C67 C68 1.380(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?

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
C23 S27 C26 93.14(14) . . ?
C10 S11 C7 92.82(14) . . ?
C47 S48 C44 93.26(14) . . ?
C60 S64 C63 92.50(15) . . ?
C16 O36 H36 109.5 . . ?
C53 O73 H73 109.5 . . ?
C13 N12 C17 125.2(2) . . ?
C13 N12 C16 111.5(2) . . ?
C17 N12 C16 121.7(2) . . ?
C50 N49 C54 125.0(2) . . ?
C50 N49 C53 111.5(2) . . ?
C54 N49 C53 122.5(2) . . ?
C44 C45 C46 113.6(3) . . ?
C44 C45 H45 123.2 . . ?
C46 C45 H45 123.2 . . ?
O36 C16 N12 114.0(2) . . ?
O36 C16 C15 112.0(2) . . ?
N12 C16 C15 102.3(2) . . ?
O36 C16 H16 109.4 . . ?
N12 C16 H16 109.4 . . ?
C15 C16 H16 109.4 . . ?
C14 C15 C9 126.9(3) . . ?
C14 C15 C16 109.9(2) . . ?
C9 C15 C16 122.8(2) . . ?
C18 C17 C22 119.8(3) . . ?
C18 C17 N12 119.1(3) . . ?
C22 C17 N12 121.0(2) . . ?
C47 C46 C45 113.0(3) . . ?
C47 C46 C51 124.7(3) . . ?
C45 C46 C51 122.3(3) . . ?
C23 C24 C25 112.8(3) . . ?
C23 C24 C14 124.7(3) . . ?
C25 C24 C14 122.5(3) . . ?
C60 C61 C62 111.9(3) . . ?
C60 C61 C52 125.6(3) . . ?
C62 C61 C52 122.2(3) . . ?
C51 C52 C61 127.1(3) . . ?
C51 C52 C53 109.7(3) . . ?
C61 C52 C53 122.9(3) . . ?
O73 C53 N49 114.4(2) . . ?
O73 C53 C52 112.4(2) . . ?
N49 C53 C52 102.7(2) . . ?
O73 C53 H53 109.0 . . ?
N49 C53 H53 109.0 . . ?
C52 C53 H53 109.0 . . ?
C25 C26 C28 128.9(3) . . ?
C25 C26 S27 109.9(2) . . ?
C28 C26 S27 121.2(2) . . ?
C15 C14 C24 128.5(3) . . ?
C15 C14 C13 108.9(2) . . ?
C24 C14 C13 122.6(3) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 C7 119.6(3) . . ?
C2 C1 C7 121.5(3) . . ?
C8 C7 C1 127.7(3) . . ?
C8 C7 S11 110.1(2) . . ?
C1 C7 S11 122.1(2) . . ?
O35 C13 N12 125.7(3) . . ?
O35 C13 C14 127.0(3) . . ?
N12 C13 C14 107.3(2) . . ?
C10 C9 C8 112.5(3) . . ?
C10 C9 C15 125.8(3) . . ?
C8 C9 C15 121.6(3) . . ?
C62 C63 C65 129.1(3) . . ?
C62 C63 S64 110.0(2) . . ?
C65 C63 S64 120.9(2) . . ?
C29 C28 C33 118.1(3) . . ?
C29 C28 C26 120.6(3) . . ?
C33 C28 C26 121.3(3) . . ?
O72 C50 N49 125.9(3) . . ?
O72 C50 C51 126.9(3) . . ?
N49 C50 C51 107.1(2) . . ?
C46 C47 C74 130.0(3) . . ?
C46 C47 S48 110.2(2) . . ?
C74 C47 S48 119.8(2) . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C24 C23 C34 130.1(3) . . ?
C24 C23 S27 110.5(2) . . ?
C34 C23 S27 119.4(2) . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C7 C8 C9 113.9(3) . . ?
C7 C8 H8 123.1 . . ?
C9 C8 H8 123.1 . . ?
C26 C25 C24 113.7(3) . . ?
C26 C25 H25 123.1 . . ?
C24 C25 H25 123.1 . . ?
C39 C38 C43 118.3(3) . . ?
C39 C38 C44 120.2(3) . . ?
C43 C38 C44 121.5(3) . . ?
C58 C59 C54 119.5(3) . . ?
C58 C59 H59 120.2 . . ?
C54 C59 H59 120.2 . . ?
C47 C74 H74A 109.5 . . ?
C47 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C47 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C65 C66 119.0(3) . . ?
C70 C65 C63 119.9(3) . . ?
C66 C65 C63 121.1(3) . . ?
C52 C51 C46 129.7(3) . . ?
C52 C51 C50 108.9(2) . . ?
C46 C51 C50 121.4(3) . . ?
C45 C44 C38 128.2(3) . . ?
C45 C44 S48 109.9(2) . . ?
C38 C44 S48 121.9(2) . . ?
C55 C54 C59 119.9(3) . . ?
C55 C54 N49 119.4(3) . . ?
C59 C54 N49 120.6(3) . . ?
C61 C60 C71 129.6(3) . . ?
C61 C60 S64 111.4(2) . . ?
C71 C60 S64 118.8(2) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C63 C62 C61 114.2(3) . . ?
C63 C62 H62 122.9 . . ?
C61 C62 H62 122.9 . . ?
C40 C41 C42 119.4(3) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C42 C43 C38 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C56 C57 C58 119.5(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C71 H71A 109.5 . . ?
C60 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C60 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C9 C10 C37 129.5(3) . . ?
C9 C10 S11 110.7(2) . . ?
C37 C10 S11 119.5(2) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C10 C37 H37A 109.5 . . ?
C10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C67 C66 C65 120.7(4) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C65 C70 C69 120.0(4) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C68 C69 C70 120.0(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C68 C67 C66 119.6(4) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C69 C68 C67 120.7(4) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?

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
C13 N12 C16 O36 121.6(3) . . . . ?
C17 N12 C16 O36 -72.2(3) . . . . ?
C13 N12 C16 C15 0.5(3) . . . . ?
C17 N12 C16 C15 166.7(2) . . . . ?
O36 C16 C15 C14 -121.3(3) . . . . ?
N12 C16 C15 C14 1.2(3) . . . . ?
O36 C16 C15 C9 52.1(3) . . . . ?
N12 C16 C15 C9 174.6(2) . . . . ?
C13 N12 C17 C18 -154.7(3) . . . . ?
C16 N12 C17 C18 41.0(4) . . . . ?
C13 N12 C17 C22 28.2(4) . . . . ?
C16 N12 C17 C22 -136.1(3) . . . . ?
C44 C45 C46 C47 -1.8(4) . . . . ?
C44 C45 C46 C51 176.4(3) . . . . ?
C60 C61 C52 C51 -129.5(3) . . . . ?
C62 C61 C52 C51 44.7(4) . . . . ?
C60 C61 C52 C53 57.3(4) . . . . ?
C62 C61 C52 C53 -128.4(3) . . . . ?
C50 N49 C53 O73 121.8(3) . . . . ?
C54 N49 C53 O73 -68.9(3) . . . . ?
C50 N49 C53 C52 -0.2(3) . . . . ?
C54 N49 C53 C52 169.0(2) . . . . ?
C51 C52 C53 O73 -121.9(3) . . . . ?
C61 C52 C53 O73 52.3(4) . . . . ?
C51 C52 C53 N49 1.5(3) . . . . ?
C61 C52 C53 N49 175.7(3) . . . . ?
C23 S27 C26 C25 0.2(2) . . . . ?
C23 S27 C26 C28 -179.0(2) . . . . ?
C9 C15 C14 C24 3.1(5) . . . . ?
C16 C15 C14 C24 176.1(3) . . . . ?
C9 C15 C14 C13 -175.3(3) . . . . ?
C16 C15 C14 C13 -2.3(3) . . . . ?
C23 C24 C14 C15 45.9(5) . . . . ?
C25 C24 C14 C15 -130.2(3) . . . . ?
C23 C24 C14 C13 -135.9(3) . . . . ?
C25 C24 C14 C13 48.0(4) . . . . ?
C6 C1 C7 C8 31.2(5) . . . . ?
C2 C1 C7 C8 -147.9(3) . . . . ?
C6 C1 C7 S11 -144.9(3) . . . . ?
C2 C1 C7 S11 36.0(4) . . . . ?
C10 S11 C7 C8 -0.1(2) . . . . ?
C10 S11 C7 C1 176.6(3) . . . . ?
C17 N12 C13 O35 12.3(5) . . . . ?
C16 N12 C13 O35 177.9(3) . . . . ?
C17 N12 C13 C14 -167.4(2) . . . . ?
C16 N12 C13 C14 -1.8(3) . . . . ?
C15 C14 C13 O35 -177.1(3) . . . . ?
C24 C14 C13 O35 4.3(5) . . . . ?
C15 C14 C13 N12 2.6(3) . . . . ?
C24 C14 C13 N12 -176.0(2) . . . . ?
C14 C15 C9 C10 -128.3(3) . . . . ?
C16 C15 C9 C10 59.5(4) . . . . ?
C14 C15 C9 C8 46.2(4) . . . . ?
C16 C15 C9 C8 -126.0(3) . . . . ?
C60 S64 C63 C62 -0.1(2) . . . . ?
C60 S64 C63 C65 178.9(3) . . . . ?
C25 C26 C28 C29 -9.4(5) . . . . ?
S27 C26 C28 C29 169.6(3) . . . . ?
C25 C26 C28 C33 171.8(3) . . . . ?
S27 C26 C28 C33 -9.2(4) . . . . ?
C54 N49 C50 O72 8.8(5) . . . . ?
C53 N49 C50 O72 177.7(3) . . . . ?
C54 N49 C50 C51 -169.9(3) . . . . ?
C53 N49 C50 C51 -1.0(3) . . . . ?
C45 C46 C47 C74 -177.3(3) . . . . ?
C51 C46 C47 C74 4.5(5) . . . . ?
C45 C46 C47 S48 2.0(3) . . . . ?
C51 C46 C47 S48 -176.2(2) . . . . ?
C44 S48 C47 C46 -1.3(2) . . . . ?
C44 S48 C47 C74 178.1(3) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
N12 C17 C22 C21 177.1(3) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
N12 C17 C18 C19 -176.6(3) . . . . ?
C25 C24 C23 C34 -178.1(3) . . . . ?
C14 C24 C23 C34 5.5(5) . . . . ?
C25 C24 C23 S27 1.8(3) . . . . ?
C14 C24 C23 S27 -174.6(2) . . . . ?
C26 S27 C23 C24 -1.2(2) . . . . ?
C26 S27 C23 C34 178.7(2) . . . . ?
C29 C28 C33 C32 1.4(5) . . . . ?
C26 C28 C33 C32 -179.8(3) . . . . ?
C1 C7 C8 C9 -176.7(3) . . . . ?
S11 C7 C8 C9 -0.3(3) . . . . ?
C10 C9 C8 C7 0.6(4) . . . . ?
C15 C9 C8 C7 -174.6(3) . . . . ?
C28 C26 C25 C24 179.9(3) . . . . ?
S27 C26 C25 C24 0.8(3) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C14 C24 C25 C26 174.8(3) . . . . ?
C62 C63 C65 C70 37.2(5) . . . . ?
S64 C63 C65 C70 -141.6(3) . . . . ?
C62 C63 C65 C66 -142.4(3) . . . . ?
S64 C63 C65 C66 38.8(4) . . . . ?
C61 C52 C51 C46 2.8(5) . . . . ?
C53 C52 C51 C46 176.7(3) . . . . ?
C61 C52 C51 C50 -176.0(3) . . . . ?
C53 C52 C51 C50 -2.1(3) . . . . ?
C47 C46 C51 C52 45.2(5) . . . . ?
C45 C46 C51 C52 -132.8(3) . . . . ?
C47 C46 C51 C50 -136.2(3) . . . . ?
C45 C46 C51 C50 45.9(4) . . . . ?
O72 C50 C51 C52 -176.7(3) . . . . ?
N49 C50 C51 C52 2.0(3) . . . . ?
O72 C50 C51 C46 4.4(5) . . . . ?
N49 C50 C51 C46 -176.9(3) . . . . ?
C46 C45 C44 C38 179.5(3) . . . . ?
C46 C45 C44 S48 0.7(3) . . . . ?
C39 C38 C44 C45 -10.1(5) . . . . ?
C43 C38 C44 C45 170.6(3) . . . . ?
C39 C38 C44 S48 168.6(3) . . . . ?
C43 C38 C44 S48 -10.8(4) . . . . ?
C47 S48 C44 C45 0.3(2) . . . . ?
C47 S48 C44 C38 -178.5(3) . . . . ?
C58 C59 C54 C55 1.9(5) . . . . ?
C58 C59 C54 N49 179.9(3) . . . . ?
C50 N49 C54 C55 -153.1(3) . . . . ?
C53 N49 C54 C55 39.1(4) . . . . ?
C50 N49 C54 C59 28.9(4) . . . . ?
C53 N49 C54 C59 -138.8(3) . . . . ?
C62 C61 C60 C71 -175.0(3) . . . . ?
C52 C61 C60 C71 -0.2(5) . . . . ?
C62 C61 C60 S64 -0.9(3) . . . . ?
C52 C61 C60 S64 173.9(2) . . . . ?
C63 S64 C60 C61 0.6(2) . . . . ?
C63 S64 C60 C71 175.4(2) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C17 C22 C21 C20 -0.6(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C7 C1 C6 C5 -179.0(3) . . . . ?
C65 C63 C62 C61 -179.3(3) . . . . ?
S64 C63 C62 C61 -0.4(3) . . . . ?
C60 C61 C62 C63 0.8(4) . . . . ?
C52 C61 C62 C63 -174.2(3) . . . . ?
C59 C54 C55 C56 -1.4(5) . . . . ?
N49 C54 C55 C56 -179.4(3) . . . . ?
C39 C38 C43 C42 2.3(5) . . . . ?
C44 C38 C43 C42 -178.4(3) . . . . ?
C56 C57 C58 C59 -1.5(5) . . . . ?
C54 C59 C58 C57 -0.4(5) . . . . ?
C21 C20 C19 C18 0.0(6) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C8 C9 C10 C37 -174.5(3) . . . . ?
C15 C9 C10 C37 0.4(5) . . . . ?
C8 C9 C10 S11 -0.6(3) . . . . ?
C15 C9 C10 S11 174.3(2) . . . . ?
C7 S11 C10 C9 0.4(2) . . . . ?
C7 S11 C10 C37 175.0(2) . . . . ?
C28 C33 C32 C31 0.0(5) . . . . ?
C40 C41 C42 C43 -2.1(5) . . . . ?
C38 C43 C42 C41 0.3(5) . . . . ?
C58 C57 C56 C55 2.0(5) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C43 C38 C39 C40 -3.2(5) . . . . ?
C44 C38 C39 C40 177.4(3) . . . . ?
C1 C6 C5 C4 -0.7(5) . . . . ?
C33 C32 C31 C30 -1.0(5) . . . . ?
C42 C41 C40 C39 1.1(6) . . . . ?
C38 C39 C40 C41 1.5(6) . . . . ?
C70 C65 C66 C67 -0.4(5) . . . . ?
C63 C65 C66 C67 179.2(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C7 C1 C2 C3 179.3(3) . . . . ?
C32 C31 C30 C29 0.6(6) . . . . ?
C31 C30 C29 C28 0.8(6) . . . . ?
C33 C28 C29 C30 -1.8(5) . . . . ?
C26 C28 C29 C30 179.3(3) . . . . ?
C66 C65 C70 C69 -0.1(5) . . . . ?
C63 C65 C70 C69 -179.6(3) . . . . ?
C65 C70 C69 C68 -0.4(6) . . . . ?
C6 C5 C4 C3 0.8(6) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C65 C66 C67 C68 1.3(6) . . . . ?
C70 C69 C68 C67 1.4(6) . . . . ?
C66 C67 C68 C69 -1.8(6) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_c-2a
_database_code_depnum_ccdc_archive 'CCDC 2216110'
loop_
_audit_author_name
_audit_author_address
'Meilan Zhang'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22 B F4 N O S2'
_chemical_formula_sum            'C27 H22 B F4 N O S2'
_chemical_formula_weight         527.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   10.4480(3)
_cell_length_b                   10.8152(3)
_cell_length_c                   11.7444(4)
_cell_angle_alpha                102.132(3)
_cell_angle_beta                 100.573(3)
_cell_angle_gamma                97.621(2)
_cell_volume                     1255.02(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11484
_cell_measurement_theta_min      3.4250
_cell_measurement_theta_max      48.7090

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18257
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         48.643
_diffrn_reflns_theta_full        48.643
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3670
_reflns_number_gt                3344
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0416P)²+0.6856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3670
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.13488(5) 0.85315(5) 0.10148(4) 0.02900(15) Uani 1 1 d . . . . .
S5 S 0.23813(6) 0.93466(5) 0.42447(4) 0.03902(18) Uani 1 1 d . . . . .
O28 O 0.22025(14) 0.33335(13) 0.04503(12) 0.0337(4) Uani 1 1 d . . . . .
N11 N 0.29370(15) 0.36478(15) 0.25101(14) 0.0266(4) Uani 1 1 d . . . . .
C22 C 0.30090(18) 0.93845(18) 0.66587(16) 0.0238(4) Uani 1 1 d . . . . .
C27 C 0.33959(18) 0.88216(19) 0.76129(17) 0.0253(4) Uani 1 1 d . . . . .
H27 H 0.355215 0.796291 0.745628 0.030 Uiso 1 1 calc R U . . .
C13 C 0.22515(18) 0.53629(18) 0.18818(16) 0.0245(4) Uani 1 1 d . . . . .
C26 C 0.35500(19) 0.95082(19) 0.87753(17) 0.0287(5) Uani 1 1 d . . . . .
H26 H 0.382197 0.912522 0.941610 0.034 Uiso 1 1 calc R U . . .
C23 C 0.27756(19) 1.06521(18) 0.69134(17) 0.0268(4) Uani 1 1 d . . . . .
H23 H 0.251511 1.104606 0.627789 0.032 Uiso 1 1 calc R U . . .
C9 C 0.26807(18) 0.56788(18) 0.31676(16) 0.0236(4) Uani 1 1 d . . . . .
C10 C 0.30829(19) 0.45867(18) 0.34845(17) 0.0259(4) Uani 1 1 d . . . . .
H10 H 0.341072 0.452664 0.427716 0.031 Uiso 1 1 calc R U . . .
C16 C 0.06971(18) 0.74310(19) -0.14340(17) 0.0268(4) Uani 1 1 d . . . . .
C6 C 0.2842(2) 0.86478(18) 0.54338(17) 0.0276(5) Uani 1 1 d . . . . .
C7 C 0.2989(2) 0.73860(18) 0.50745(17) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.325116 0.688723 0.562367 0.034 Uiso 1 1 calc R U . . .
C0AA C 0.11376(19) 0.72422(19) -0.02376(17) 0.0270(5) Uani 1 1 d . . . . .
C29 C 0.3355(2) 0.24043(19) 0.24713(18) 0.0330(5) Uani 1 1 d . . . . .
H29A H 0.418393 0.241147 0.219274 0.049 Uiso 1 1 calc R U . . .
H29B H 0.266976 0.172395 0.192317 0.049 Uiso 1 1 calc R U . . .
H29C H 0.349141 0.224410 0.327198 0.049 Uiso 1 1 calc R U . . .
C24 C 0.29206(19) 1.13304(19) 0.80761(18) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.275613 1.218614 0.823870 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1424(2) 0.6139(2) 0.00520(17) 0.0332(5) Uani 1 1 d . . . . .
H15 H 0.136697 0.536767 -0.053308 0.040 Uiso 1 1 calc R U . . .
C12 C 0.24142(19) 0.40381(19) 0.14420(17) 0.0266(4) Uani 1 1 d . . . . .
C25 C 0.3307(2) 1.0763(2) 0.90105(18) 0.0320(5) Uani 1 1 d . . . . .
H25 H 0.340630 1.123106 0.981161 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0263(2) 0.8562(2) -0.16053(18) 0.0321(5) Uani 1 1 d . . . . .
H21 H 0.026941 0.922908 -0.093222 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2724(2) 0.69018(19) 0.38462(18) 0.0326(5) Uani 1 1 d . . . . .
C17 C 0.0702(2) 0.6473(2) -0.24432(17) 0.0325(5) Uani 1 1 d . . . . .
H17 H 0.102410 0.571104 -0.235080 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1812(2) 0.62294(19) 0.12860(18) 0.0330(5) Uani 1 1 d . . . . .
C20 C -0.0177(2) 0.8721(2) -0.27426(18) 0.0361(5) Uani 1 1 d . . . . .
H20 H -0.045534 0.949934 -0.284447 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0235(2) 0.6637(2) -0.35791(18) 0.0391(6) Uani 1 1 d . . . . .
H18 H 0.022474 0.597778 -0.425938 0.047 Uiso 1 1 calc R U . . .
C19 C -0.0213(2) 0.7753(2) -0.37278(19) 0.0382(5) Uani 1 1 d . . . . .
H19 H -0.054486 0.785114 -0.450653 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0166(7) 0.7188(8) 0.2430(4) 0.0275(12) Uani 0.71 1 d . . P A 1
H31A H -0.001133 0.798571 0.289752 0.041 Uiso 0.71 1 calc R U P A 1
H31B H 0.020835 0.655245 0.291377 0.041 Uiso 0.71 1 calc R U P A 1
H31C H -0.054541 0.685259 0.171489 0.041 Uiso 0.71 1 calc R U P A 1
C30 C 0.4009(5) 0.8290(5) 0.2773(4) 0.0331(10) Uani 0.733 1 d . . P A 1
H30A H 0.398980 0.902654 0.241052 0.050 Uiso 0.733 1 calc R U P A 1
H30B H 0.414125 0.754704 0.219496 0.050 Uiso 0.733 1 calc R U P A 1
H30C H 0.473713 0.850338 0.347918 0.050 Uiso 0.733 1 calc R U P A 1
F36 F 0.5542(3) 0.6062(2) 0.2541(2) 0.0466(7) Uani 0.5 1 d . . P . .
C1AA C 0.1506(4) 0.7463(3) 0.2055(3) 0.0243(7) Uani 0.71 1 d . . P A 1
C4 C 0.2678(3) 0.7962(3) 0.3146(2) 0.0287(6) Uani 0.733 1 d . . P A 1
F4 F 0.7695(3) 0.6144(3) 0.3299(4) 0.0651(9) Uani 0.5 1 d . . P . .
F1 F 0.6404(9) 0.6902(6) 0.4501(5) 0.0506(13) Uani 0.5 1 d . . P . .
F2 F 0.6119(4) 0.4759(3) 0.3728(3) 0.0412(8) Uani 0.5 1 d . . P . .
B3 B 0.6665(5) 0.5765(5) 0.3470(3) 0.0824(15) Uani 1 1 d . . . . .
F1AA F 0.7955(2) 0.5351(2) 0.41685(19) 0.0340(5) Uani 0.5 1 d . . P . .
F0AA F 0.7230(3) 0.5898(3) 0.2431(3) 0.0462(8) Uani 0.5 1 d . . P . .
F3 F 0.5893(3) 0.4465(3) 0.3046(3) 0.0504(9) Uani 0.5 1 d . . P . .
F2AA F 0.6360(9) 0.6555(7) 0.4048(6) 0.071(2) Uani 0.5 1 d . . P . .
C1AB C 0.2300(8) 0.7700(7) 0.2015(6) 0.0177(17) Uani 0.267 1 d . . P A 2
C31A C 0.3766(13) 0.8261(14) 0.2235(10) 0.031(3) Uani 0.267 1 d . . P A 2
H31D H 0.403243 0.818705 0.146874 0.047 Uiso 0.267 1 calc R U P A 2
H31E H 0.428574 0.778830 0.271763 0.047 Uiso 0.267 1 calc R U P A 2
H31F H 0.392297 0.916870 0.265889 0.047 Uiso 0.267 1 calc R U P A 2
C30A C 0.0261(18) 0.7226(18) 0.2906(10) 0.027(3) Uani 0.29 1 d . . P A 2
H30D H 0.000905 0.712560 0.364909 0.040 Uiso 0.29 1 calc R U P A 2
H30E H 0.002223 0.639806 0.231674 0.040 Uiso 0.29 1 calc R U P A 2
H30F H -0.020403 0.785642 0.259582 0.040 Uiso 0.29 1 calc R U P A 2
C4A C 0.1755(8) 0.7693(6) 0.3149(6) 0.0222(15) Uani 0.29 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C0AA 1.7589(19) . ?
S2 C1AA 1.851(3) . ?
S2 C1AB 1.852(7) . ?
S5 C6 1.7455(19) . ?
S5 C4 1.860(3) . ?
S5 C4A 1.922(7) . ?
O28 C12 1.214(2) . ?
N11 C10 1.331(2) . ?
N11 C12 1.443(2) . ?
N11 C29 1.462(2) . ?
C22 C23 1.404(3) . ?
C22 C27 1.406(3) . ?
C22 C6 1.457(3) . ?
C27 C26 1.379(3) . ?
C27 H27 0.9500 . ?
C13 C14 1.360(3) . ?
C13 C9 1.446(3) . ?
C13 C12 1.461(3) . ?
C26 C25 1.393(3) . ?
C26 H26 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C9 C8 1.384(3) . ?
C9 C10 1.403(3) . ?
C10 H10 0.9500 . ?
C16 C21 1.400(3) . ?
C16 C17 1.402(3) . ?
C16 C0AA 1.461(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C0AA C15 1.363(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C15 C14 1.410(3) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C21 C20 1.384(3) . ?
C21 H21 0.9500 . ?
C8 C4 1.546(3) . ?
C8 C4A 1.628(7) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C14 C1AA 1.553(3) . ?
C14 C1AB 1.605(7) . ?
C20 C19 1.379(3) . ?
C20 H20 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C31 C1AA 1.554(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 C4 1.552(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F36 B3 1.565(6) . ?
F36 F2AA 1.753(7) . ?
C1AA C4 1.546(4) . ?
F4 F0AA 1.008(4) . ?
F4 B3 1.167(5) . ?
F4 F1AA 1.476(4) . ?
F1 F2AA 0.574(7) . ?
F1 B3 1.624(6) . ?
F2 F3 0.776(3) . ?
F2 B3 1.281(5) . ?
B3 F2AA 1.096(8) . ?
B3 F3 1.460(5) . ?
B3 F0AA 1.474(5) . ?
B3 F1AA 1.612(6) . ?
C1AB C31A 1.524(16) . ?
C1AB C4A 1.543(11) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C30A C4A 1.53(2) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C0AA S2 C1AA 92.31(11) . . ?
C0AA S2 C1AB 92.7(2) . . ?
C6 S5 C4 92.20(11) . . ?
C6 S5 C4A 91.9(2) . . ?
C10 N11 C12 111.67(16) . . ?
C10 N11 C29 125.87(16) . . ?
C12 N11 C29 122.23(15) . . ?
C23 C22 C27 118.70(17) . . ?
C23 C22 C6 121.34(17) . . ?
C27 C22 C6 119.96(17) . . ?
C26 C27 C22 120.42(18) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C14 C13 C9 121.90(17) . . ?
C14 C13 C12 130.79(18) . . ?
C9 C13 C12 107.31(16) . . ?
C27 C26 C25 120.07(19) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C23 C22 120.66(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C8 C9 C10 131.37(18) . . ?
C8 C9 C13 121.31(17) . . ?
C10 C9 C13 107.17(16) . . ?
N11 C10 C9 109.92(17) . . ?
N11 C10 H10 125.0 . . ?
C9 C10 H10 125.0 . . ?
C21 C16 C17 118.34(18) . . ?
C21 C16 C0AA 121.34(17) . . ?
C17 C16 C0AA 120.33(18) . . ?
C7 C6 C22 126.52(18) . . ?
C7 C6 S5 113.25(14) . . ?
C22 C6 S5 120.22(14) . . ?
C6 C7 C8 114.70(18) . . ?
C6 C7 H7 122.6 . . ?
C8 C7 H7 122.6 . . ?
C15 C0AA C16 127.10(18) . . ?
C15 C0AA S2 113.18(15) . . ?
C16 C0AA S2 119.73(15) . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C24 C25 120.01(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C0AA C15 C14 114.92(18) . . ?
C0AA C15 H15 122.5 . . ?
C14 C15 H15 122.5 . . ?
O28 C12 N11 122.91(17) . . ?
O28 C12 C13 133.15(18) . . ?
N11 C12 C13 103.93(15) . . ?
C24 C25 C26 120.15(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C20 C21 C16 120.88(19) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C9 C8 C7 131.04(19) . . ?
C9 C8 C4 115.21(18) . . ?
C7 C8 C4 113.04(18) . . ?
C9 C8 C4A 112.0(3) . . ?
C7 C8 C4A 111.7(3) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C13 C14 C15 130.67(18) . . ?
C13 C14 C1AA 116.39(19) . . ?
C15 C14 C1AA 112.43(18) . . ?
C13 C14 C1AB 114.2(3) . . ?
C15 C14 C1AB 111.0(3) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C1AA C31 H31A 109.5 . . ?
C1AA C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C1AA C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
B3 F36 F2AA 38.0(3) . . ?
C4 C1AA C14 107.0(2) . . ?
C4 C1AA C31 112.1(3) . . ?
C14 C1AA C31 111.3(4) . . ?
C4 C1AA S2 114.3(2) . . ?
C14 C1AA S2 103.01(18) . . ?
C31 C1AA S2 108.8(3) . . ?
C8 C4 C1AA 106.9(2) . . ?
C8 C4 C30 111.1(3) . . ?
C1AA C4 C30 112.1(3) . . ?
C8 C4 S5 102.87(17) . . ?
C1AA C4 S5 112.4(2) . . ?
C30 C4 S5 111.1(3) . . ?
F0AA F4 B3 85.0(4) . . ?
F0AA F4 F1AA 131.0(4) . . ?
B3 F4 F1AA 74.1(3) . . ?
F2AA F1 B3 18.5(13) . . ?
F3 F2 B3 86.8(5) . . ?
F2AA B3 F4 108.4(6) . . ?
F2AA B3 F2 103.7(6) . . ?
F4 B3 F2 136.7(6) . . ?
F2AA B3 F3 123.7(7) . . ?
F4 B3 F3 127.9(6) . . ?
F2 B3 F3 32.05(17) . . ?
F2AA B3 F0AA 123.9(6) . . ?
F4 B3 F0AA 42.9(2) . . ?
F2 B3 F0AA 130.1(5) . . ?
F3 B3 F0AA 101.2(3) . . ?
F2AA B3 F36 80.3(6) . . ?
F4 B3 F36 109.7(3) . . ?
F2 B3 F36 103.7(3) . . ?
F3 B3 F36 82.5(3) . . ?
F0AA B3 F36 73.6(2) . . ?
F2AA B3 F1AA 110.9(4) . . ?
F4 B3 F1AA 61.8(4) . . ?
F2 B3 F1AA 80.1(3) . . ?
F3 B3 F1AA 95.4(4) . . ?
F0AA B3 F1AA 94.5(4) . . ?
F36 B3 F1AA 167.2(4) . . ?
F2AA B3 F1 9.6(7) . . ?
F4 B3 F1 105.2(5) . . ?
F2 B3 F1 101.7(4) . . ?
F3 B3 F1 125.9(5) . . ?
F0AA B3 F1 127.8(4) . . ?
F36 B3 F1 89.9(4) . . ?
F1AA B3 F1 101.4(4) . . ?
F4 F1AA B3 44.15(17) . . ?
F4 F0AA B3 52.1(3) . . ?
F2 F3 B3 61.1(4) . . ?
F1 F2AA B3 152(2) . . ?
F1 F2AA F36 146.5(18) . . ?
B3 F2AA F36 61.6(4) . . ?
C31A C1AB C4A 115.3(7) . . ?
C31A C1AB C14 117.9(8) . . ?
C4A C1AB C14 101.2(6) . . ?
C31A C1AB S2 108.7(6) . . ?
C4A C1AB S2 112.0(5) . . ?
C14 C1AB S2 100.9(4) . . ?
C1AB C31A H31D 109.5 . . ?
C1AB C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C1AB C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C4A C30A H30D 109.5 . . ?
C4A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C4A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C30A C4A C1AB 114.2(7) . . ?
C30A C4A C8 118.0(8) . . ?
C1AB C4A C8 102.3(5) . . ?
C30A C4A S5 114.8(8) . . ?
C1AB C4A S5 108.5(5) . . ?
C8 C4A S5 97.2(4) . . ?

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
C23 C22 C27 C26 -0.4(3) . . . . ?
C6 C22 C27 C26 -179.66(18) . . . . ?
C22 C27 C26 C25 0.8(3) . . . . ?
C27 C22 C23 C24 -0.1(3) . . . . ?
C6 C22 C23 C24 179.12(18) . . . . ?
C14 C13 C9 C8 -3.2(3) . . . . ?
C12 C13 C9 C8 175.97(18) . . . . ?
C14 C13 C9 C10 -179.22(19) . . . . ?
C12 C13 C9 C10 0.0(2) . . . . ?
C12 N11 C10 C9 -0.1(2) . . . . ?
C29 N11 C10 C9 174.46(18) . . . . ?
C8 C9 C10 N11 -175.4(2) . . . . ?
C13 C9 C10 N11 0.1(2) . . . . ?
C23 C22 C6 C7 -177.18(19) . . . . ?
C27 C22 C6 C7 2.0(3) . . . . ?
C23 C22 C6 S5 1.5(3) . . . . ?
C27 C22 C6 S5 -179.23(15) . . . . ?
C4 S5 C6 C7 -10.10(19) . . . . ?
C4A S5 C6 C7 19.6(3) . . . . ?
C4 S5 C6 C22 171.01(19) . . . . ?
C4A S5 C6 C22 -159.3(3) . . . . ?
C22 C6 C7 C8 177.74(19) . . . . ?
S5 C6 C7 C8 -1.1(2) . . . . ?
C21 C16 C0AA C15 171.2(2) . . . . ?
C17 C16 C0AA C15 -8.8(3) . . . . ?
C21 C16 C0AA S2 -9.0(3) . . . . ?
C17 C16 C0AA S2 171.03(15) . . . . ?
C1AA S2 C0AA C15 -11.9(2) . . . . ?
C1AB S2 C0AA C15 14.6(3) . . . . ?
C1AA S2 C0AA C16 168.22(19) . . . . ?
C1AB S2 C0AA C16 -165.3(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C16 C0AA C15 C14 -179.21(19) . . . . ?
S2 C0AA C15 C14 0.9(2) . . . . ?
C10 N11 C12 O28 179.95(18) . . . . ?
C29 N11 C12 O28 5.2(3) . . . . ?
C10 N11 C12 C13 0.1(2) . . . . ?
C29 N11 C12 C13 -174.72(17) . . . . ?
C14 C13 C12 O28 -0.8(4) . . . . ?
C9 C13 C12 O28 -179.9(2) . . . . ?
C14 C13 C12 N11 179.1(2) . . . . ?
C9 C13 C12 N11 0.0(2) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C27 C26 C25 C24 -0.6(3) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
C0AA C16 C21 C20 -178.72(19) . . . . ?
C10 C9 C8 C7 -11.3(4) . . . . ?
C13 C9 C8 C7 173.8(2) . . . . ?
C10 C9 C8 C4 158.3(2) . . . . ?
C13 C9 C8 C4 -16.6(3) . . . . ?
C10 C9 C8 C4A -163.0(3) . . . . ?
C13 C9 C8 C4A 22.1(4) . . . . ?
C6 C7 C8 C9 -175.2(2) . . . . ?
C6 C7 C8 C4 15.1(3) . . . . ?
C6 C7 C8 C4A -23.4(4) . . . . ?
C21 C16 C17 C18 -2.4(3) . . . . ?
C0AA C16 C17 C18 177.59(18) . . . . ?
C9 C13 C14 C15 176.1(2) . . . . ?
C12 C13 C14 C15 -2.9(4) . . . . ?
C9 C13 C14 C1AA -12.8(3) . . . . ?
C12 C13 C14 C1AA 168.3(2) . . . . ?
C9 C13 C14 C1AB 21.6(4) . . . . ?
C12 C13 C14 C1AB -157.3(4) . . . . ?
C0AA C15 C14 C13 -174.8(2) . . . . ?
C0AA C15 C14 C1AA 13.8(3) . . . . ?
C0AA C15 C14 C1AB -19.7(4) . . . . ?
C16 C21 C20 C19 1.0(3) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C21 C20 C19 C18 -2.3(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C13 C14 C1AA C4 45.9(3) . . . . ?
C15 C14 C1AA C4 -141.4(2) . . . . ?
C13 C14 C1AA C31 -76.8(3) . . . . ?
C15 C14 C1AA C31 95.9(3) . . . . ?
C13 C14 C1AA S2 166.75(18) . . . . ?
C15 C14 C1AA S2 -20.5(3) . . . . ?
C0AA S2 C1AA C4 133.2(2) . . . . ?
C0AA S2 C1AA C14 17.5(2) . . . . ?
C0AA S2 C1AA C31 -100.7(3) . . . . ?
C9 C8 C4 C1AA 49.6(3) . . . . ?
C7 C8 C4 C1AA -139.0(2) . . . . ?
C9 C8 C4 C30 -73.0(3) . . . . ?
C7 C8 C4 C30 98.4(3) . . . . ?
C9 C8 C4 S5 168.06(17) . . . . ?
C7 C8 C4 S5 -20.5(3) . . . . ?
C14 C1AA C4 C8 -61.8(3) . . . . ?
C31 C1AA C4 C8 60.4(4) . . . . ?
S2 C1AA C4 C8 -175.21(18) . . . . ?
C14 C1AA C4 C30 60.1(3) . . . . ?
C31 C1AA C4 C30 -177.6(4) . . . . ?
S2 C1AA C4 C30 -53.3(3) . . . . ?
C14 C1AA C4 S5 -173.97(18) . . . . ?
C31 C1AA C4 S5 -51.7(4) . . . . ?
S2 C1AA C4 S5 72.7(3) . . . . ?
C6 S5 C4 C8 16.42(19) . . . . ?
C6 S5 C4 C1AA 131.1(2) . . . . ?
C6 S5 C4 C30 -102.5(2) . . . . ?
F0AA F4 B3 F2AA -120.4(6) . . . . ?
F1AA F4 B3 F2AA 104.4(5) . . . . ?
F0AA F4 B3 F2 103.8(6) . . . . ?
F1AA F4 B3 F2 -31.3(5) . . . . ?
F0AA F4 B3 F3 61.6(5) . . . . ?
F1AA F4 B3 F3 -73.6(5) . . . . ?
F1AA F4 B3 F0AA -135.2(3) . . . . ?
F0AA F4 B3 F36 -34.4(4) . . . . ?
F1AA F4 B3 F36 -169.6(4) . . . . ?
F0AA F4 B3 F1AA 135.2(3) . . . . ?
F0AA F4 B3 F1 -129.9(4) . . . . ?
F1AA F4 B3 F1 95.0(4) . . . . ?
F3 F2 B3 F2AA 133.3(7) . . . . ?
F3 F2 B3 F4 -89.7(7) . . . . ?
F3 F2 B3 F0AA -29.8(8) . . . . ?
F3 F2 B3 F36 50.1(6) . . . . ?
F3 F2 B3 F1AA -117.4(5) . . . . ?
F3 F2 B3 F1 142.9(6) . . . . ?
F2AA F36 B3 F4 -106.2(6) . . . . ?
F2AA F36 B3 F2 101.9(6) . . . . ?
F2AA F36 B3 F3 126.2(6) . . . . ?
F2AA F36 B3 F0AA -129.8(5) . . . . ?
F2AA F36 B3 F1AA -152.2(15) . . . . ?
F2AA F36 B3 F1 -0.1(7) . . . . ?
F2AA F1 B3 F4 111(4) . . . . ?
F2AA F1 B3 F2 -104(4) . . . . ?
F2AA F1 B3 F3 -80(4) . . . . ?
F2AA F1 B3 F0AA 69(4) . . . . ?
F2AA F1 B3 F36 0(4) . . . . ?
F2AA F1 B3 F1AA 174(4) . . . . ?
F0AA F4 F1AA B3 -68.4(5) . . . . ?
F2AA B3 F1AA F4 -100.2(6) . . . . ?
F2 B3 F1AA F4 158.8(5) . . . . ?
F3 B3 F1AA F4 130.5(5) . . . . ?
F0AA B3 F1AA F4 28.8(2) . . . . ?
F36 B3 F1AA F4 50.3(13) . . . . ?
F1 B3 F1AA F4 -101.2(5) . . . . ?
F1AA F4 F0AA B3 63.9(5) . . . . ?
F2AA B3 F0AA F4 80.5(7) . . . . ?
F2 B3 F0AA F4 -119.4(8) . . . . ?
F3 B3 F0AA F4 -135.0(6) . . . . ?
F36 B3 F0AA F4 146.3(4) . . . . ?
F1AA B3 F0AA F4 -38.5(3) . . . . ?
F1 B3 F0AA F4 69.7(6) . . . . ?
F2AA B3 F3 F2 -58.2(7) . . . . ?
F4 B3 F3 F2 119.6(7) . . . . ?
F0AA B3 F3 F2 157.2(6) . . . . ?
F36 B3 F3 F2 -131.3(6) . . . . ?
F1AA B3 F3 F2 61.5(5) . . . . ?
F1 B3 F3 F2 -46.8(7) . . . . ?
B3 F1 F2AA F36 -179(7) . . . . ?
F4 B3 F2AA F1 -72(4) . . . . ?
F2 B3 F2AA F1 78(4) . . . . ?
F3 B3 F2AA F1 106(4) . . . . ?
F0AA B3 F2AA F1 -117(4) . . . . ?
F36 B3 F2AA F1 -180(4) . . . . ?
F1AA B3 F2AA F1 -6(4) . . . . ?
F4 B3 F2AA F36 107.7(4) . . . . ?
F2 B3 F2AA F36 -101.9(4) . . . . ?
F3 B3 F2AA F36 -74.2(5) . . . . ?
F0AA B3 F2AA F36 62.6(5) . . . . ?
F1AA B3 F2AA F36 173.6(3) . . . . ?
F1 B3 F2AA F36 180(4) . . . . ?
B3 F36 F2AA F1 180(4) . . . . ?
C13 C14 C1AB C31A 68.7(7) . . . . ?
C15 C14 C1AB C31A -90.8(6) . . . . ?
C13 C14 C1AB C4A -57.9(6) . . . . ?
C15 C14 C1AB C4A 142.6(4) . . . . ?
C13 C14 C1AB S2 -173.2(2) . . . . ?
C15 C14 C1AB S2 27.3(5) . . . . ?
C0AA S2 C1AB C31A 102.2(7) . . . . ?
C0AA S2 C1AB C4A -129.3(5) . . . . ?
C0AA S2 C1AB C14 -22.4(4) . . . . ?
C31A C1AB C4A C30A 175.3(11) . . . . ?
C14 C1AB C4A C30A -56.3(10) . . . . ?
S2 C1AB C4A C30A 50.4(10) . . . . ?
C31A C1AB C4A C8 -56.0(9) . . . . ?
C14 C1AB C4A C8 72.3(5) . . . . ?
S2 C1AB C4A C8 179.0(4) . . . . ?
C31A C1AB C4A S5 46.0(9) . . . . ?
C14 C1AB C4A S5 174.3(3) . . . . ?
S2 C1AB C4A S5 -79.0(6) . . . . ?
C9 C8 C4A C30A 67.3(8) . . . . ?
C7 C8 C4A C30A -90.1(8) . . . . ?
C9 C8 C4A C1AB -58.8(6) . . . . ?
C7 C8 C4A C1AB 143.8(4) . . . . ?
C9 C8 C4A S5 -169.6(2) . . . . ?
C7 C8 C4A S5 33.0(4) . . . . ?

_refine_diff_density_max         0.184
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.043



