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

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

data_exp_371
_database_code_depnum_ccdc_archive 'CCDC 2047911'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        mxt-1
_chemical_formula_moiety         'C29 H27 N3 O2 S2'
_chemical_formula_sum            'C29 H27 N3 O2 S2'
_chemical_formula_weight         513.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1649(3)
_cell_length_b                   11.9976(4)
_cell_length_c                   23.8507(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2622.55(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.1620
_cell_measurement_theta_min      3.6930
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.459
_diffrn_reflns_theta_max         67.459
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  73.00   0.50    0.80    --   41.20 -43.00  90.00  166
  2  ω     30.00  61.00   0.50    0.80    --   41.20 -65.00  60.00   62
  3  ω     40.00  69.00   0.50    0.80    --   41.20 -82.00 120.00   58
  4  ω    -48.00  -9.00   0.50    0.80    --   41.20 -82.00 -60.00   78
  5  ω    -22.00   8.00   0.50    0.80    --   41.20 -65.00   0.00   60
  6  ω    -10.00  24.00   0.50    0.80    --   41.20 -82.00  60.00   68
  7  ω     19.00  67.00   0.50    0.80    --   41.20 -82.00-180.00   96
  8  ω      9.00  67.00   0.50    0.80    --   41.20 -82.00  90.00  116
  9  ω    -32.00  -2.00   0.50    0.80    --   41.20 -77.00 -60.00   60
 10  ω     32.00  68.00   0.50    0.80    --   41.20 -82.00 -60.00   72
 11  ω     31.00  65.00   0.50    0.80    --   41.20 -65.00   0.00   68
 12  ω     27.00  68.00   0.50    0.80    --   41.20 -82.00  60.00   82
 13  ω     35.00  62.00   0.50    0.80    --   41.20 -82.00 -90.00   54
 14  ω    -24.00  31.00   0.50    0.80    --   41.20 -82.00 -90.00  110
 15  ω     51.00  94.00   0.50    0.80    --   41.20  54.00 -30.00   86
 16  ω     10.00  44.00   0.50    0.80    --   41.20  54.00 -30.00   68
 17  ω    -39.00 -13.00   0.50    0.80    --   41.20 -82.00-180.00   52
 18  ω     19.00 131.00   0.50    0.80    --   41.20  65.00 -30.00  224
 19  ω     28.00 131.00   0.50    0.80    --   41.20  82.00-150.00  206
 20  ω     42.00  67.00   0.50    0.80    --   41.20 -77.00 -60.00   50
 21  ω    -46.00 -15.00   0.50    0.80    --   41.20 -82.00  60.00   62
 22  ω    -28.00  -2.00   0.50    0.80    --   41.20 -65.00  60.00   52
 23  ω     63.00 157.00   0.50    1.00    --   93.40  50.00 150.00  188
 24  ω     60.00 164.00   0.50    1.00    --   93.40  50.00-150.00  208
 25  ω     81.00 167.00   0.50    1.00    --   93.40  50.00 120.00  172
 26  ω     52.00  95.00   0.50    1.00    --   93.40 -82.00 -30.00   86
 27  ω      5.00 109.00   0.50    1.00    --   93.40 -82.00 -90.00  208
 28  ω      9.00 120.00   0.50    1.00    --   93.40 -82.00  90.00  222
 29  ω     44.00 107.00   0.50    1.00    --   93.40 -82.00 150.00  126
 30  ω      4.00  70.00   0.50    1.00    --   93.40 -82.00 -60.00  132
 31  ω     43.00 120.00   0.50    1.00    --   93.40 -42.00-120.00  154
 32  ω     60.00 177.00   0.50    1.00    --   93.40  50.00-180.00  234
 33  ω    112.00 179.00   0.50    1.00    --   93.40  50.00  90.00  134
 34  ω     46.00  92.00   0.50    1.00    --   93.40 -82.00  60.00   92
 35  ω     60.00  89.00   0.50    1.00    --   93.40  50.00  90.00   58
 36  ω     12.00  83.00   0.50    1.00    --   93.40 -82.00  30.00  142
 37  ω     52.00  94.00   0.50    1.00    --   93.40 -82.00-180.00   84
 38  ω     26.00  88.00   0.50    1.00    --   93.40 -82.00-120.00  124
 39  ω     41.00 105.00   0.50    1.00    --   93.40 -82.00   0.00  128
 40  ω      4.00  76.00   0.50    1.00    --   93.40 -68.00  90.00  144
 41  ω     28.00 102.00   0.50    1.00    --   93.40 -82.00-150.00  148
 42  ω     83.00 108.00   0.50    1.00    --   93.40 -82.00 -60.00   50
 43  ω     65.00 132.00   0.50    1.00    --   93.40  33.00 -90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0461643000
_diffrn_orient_matrix_UB_12      0.1011944000
_diffrn_orient_matrix_UB_13      -0.0355939000
_diffrn_orient_matrix_UB_21      -0.1490941000
_diffrn_orient_matrix_UB_22      0.0017622000
_diffrn_orient_matrix_UB_23      0.0298251000
_diffrn_orient_matrix_UB_31      0.0623754000
_diffrn_orient_matrix_UB_32      0.0790443000
_diffrn_orient_matrix_UB_33      0.0448943000
_diffrn_oxdiff_digest_frames     
;
015640ea537893e4df8bbb6ca8f7778a7d0002746a0
;
_diffrn_oxdiff_digest_hkl        
;
0170e755c84d334073b70b3675f1c78d0ecccc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2747
_reflns_number_total             4693
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.056
_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)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C008 \\sim C009 \\sim C00A \\sim C00B \\sim C00C \\sim C00D \\sim C00E \\sim
C00F \\sim C00G \\sim C00H \\sim C00I \\sim C00J \\sim C00K \\sim C00L \\sim
C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim C00S \\sim
C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C00Z \\sim
C010: within 2.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
3.a Ternary CH refined with riding coordinates:
 C008(H008)
3.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X)
3.c Idealised Me refined as rotating group:
 C00Y(H00A,H00C,H00D), C00Z(H00G,H00H,H00O), C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.7854(2) 0.47410(16) 0.53689(8) 0.0627(6) Uani 1 1 d . . . . .
S02 S 0.3754(2) 0.50951(17) 0.67631(10) 0.0660(6) Uani 1 1 d . . . . .
N003 N 0.8050(6) 0.3378(5) 0.6789(2) 0.0526(14) Uani 1 1 d . . . . .
O004 O 0.3330(7) 0.5424(5) 0.7322(3) 0.088(2) Uani 1 1 d . . . . .
O005 O 0.2904(7) 0.5575(5) 0.6310(3) 0.0910(19) Uani 1 1 d . . . . .
N006 N 0.5440(6) 0.5253(5) 0.6717(2) 0.0582(15) Uani 1 1 d . . . . .
N007 N 1.0469(8) 0.3466(6) 0.8257(3) 0.0690(18) Uani 1 1 d . . . . .
C008 C 0.7137(9) 0.3304(6) 0.6274(3) 0.0569(11) Uani 1 1 d . U . . .
H008 H 0.616089 0.308374 0.640051 0.068 Uiso 1 1 calc R . . . .
C009 C 0.9722(9) 0.3416(6) 0.7774(3) 0.0606(13) Uani 1 1 d . U . . .
C00A C 0.7646(8) 0.2390(6) 0.5890(3) 0.0606(12) Uani 1 1 d . U . . .
C00B C 0.9094(8) 0.4155(6) 0.6864(3) 0.0586(13) Uani 1 1 d . U . . .
H00B H 0.926228 0.467254 0.658135 0.070 Uiso 1 1 calc R . . . .
C00C C 0.6955(8) 0.4421(6) 0.5996(3) 0.0570(12) Uani 1 1 d . U . . .
C00D C 0.6217(9) 0.6236(6) 0.5834(3) 0.0610(12) Uani 1 1 d . U . . .
C00E C 0.7857(9) 0.2590(6) 0.7196(3) 0.0586(13) Uani 1 1 d . U . . .
H00E H 0.716015 0.203595 0.714352 0.070 Uiso 1 1 calc R . . . .
C00F C 0.8652(9) 0.2594(6) 0.7673(3) 0.0617(15) Uani 1 1 d . U . . .
H00F H 0.849082 0.204301 0.794050 0.074 Uiso 1 1 calc R . . . .
C00G C 0.6118(8) 0.5265(6) 0.6193(3) 0.0571(12) Uani 1 1 d . U . . .
C00H C 0.7080(9) 0.6068(6) 0.5369(3) 0.0619(12) Uani 1 1 d . U . . .
C00I C 0.5600(9) 0.7286(6) 0.5918(3) 0.0659(13) Uani 1 1 d . U . . .
H00I H 0.502398 0.742366 0.623168 0.079 Uiso 1 1 calc R . . . .
C00J C 0.7319(9) 0.6906(7) 0.4969(4) 0.0676(14) Uani 1 1 d . U . . .
H00J H 0.789599 0.677555 0.465543 0.081 Uiso 1 1 calc R . . . .
C00K C 0.6650(9) 0.1816(6) 0.5566(3) 0.0637(13) Uani 1 1 d . U . . .
H00K H 0.566188 0.198232 0.559850 0.076 Uiso 1 1 calc R . . . .
C00L C 0.9905(9) 0.4208(7) 0.7337(3) 0.0622(15) Uani 1 1 d . U . . .
H00L H 1.059365 0.477145 0.737728 0.075 Uiso 1 1 calc R . . . .
C00M C 0.3019(10) 0.3117(7) 0.6243(4) 0.0725(15) Uani 1 1 d . U . . .
H00M H 0.277355 0.354321 0.593121 0.087 Uiso 1 1 calc R . . . .
C00N C 0.9129(9) 0.2138(6) 0.5818(3) 0.0671(13) Uani 1 1 d . U . . .
H00N H 0.983558 0.251750 0.602197 0.080 Uiso 1 1 calc R . . . .
C00O C 0.3440(9) 0.3647(7) 0.6739(4) 0.0689(15) Uani 1 1 d . U . . .
C00P C 0.5857(9) 0.8132(7) 0.5524(3) 0.0698(15) Uani 1 1 d . U . . .
H00P H 0.546778 0.883888 0.558072 0.084 Uiso 1 1 calc R . . . .
C00Q C 0.8547(9) 0.0750(7) 0.5128(3) 0.0686(14) Uani 1 1 d . U . . .
H00Q H 0.884411 0.020573 0.487498 0.082 Uiso 1 1 calc R . . . .
C00R C 0.6681(9) 0.7920(7) 0.5055(4) 0.0708(15) Uani 1 1 d . U . . .
H00R H 0.680635 0.847994 0.479019 0.085 Uiso 1 1 calc R . . . .
C00S C 0.9531(10) 0.1314(6) 0.5437(3) 0.0717(15) Uani 1 1 d . U . . .
H00S H 1.051594 0.114541 0.539530 0.086 Uiso 1 1 calc R . . . .
C00T C 0.7093(10) 0.0999(6) 0.5194(3) 0.0690(14) Uani 1 1 d . U . . .
H00T H 0.639915 0.061215 0.498644 0.083 Uiso 1 1 calc R . . . .
C00U C 0.3751(10) 0.2986(7) 0.7198(4) 0.0737(15) Uani 1 1 d . U . . .
H00U H 0.400849 0.331781 0.753603 0.088 Uiso 1 1 calc R . . . .
C00V C 0.3310(10) 0.1311(7) 0.6667(4) 0.0766(15) Uani 1 1 d . U . . .
C00W C 0.3682(10) 0.1820(7) 0.7160(4) 0.0774(15) Uani 1 1 d . U . . .
H00W H 0.389137 0.138818 0.747322 0.093 Uiso 1 1 calc R . . . .
C00X C 0.2964(11) 0.1973(7) 0.6210(4) 0.0774(15) Uani 1 1 d . U . . .
H00X H 0.268817 0.163800 0.587504 0.093 Uiso 1 1 calc R . . . .
C00Y C 1.1474(11) 0.4363(8) 0.8374(4) 0.089(2) Uani 1 1 d . U . . .
H00A H 1.204491 0.451578 0.804535 0.134 Uiso 1 1 calc GR . . . .
H00C H 1.210763 0.415023 0.867593 0.134 Uiso 1 1 calc GR . . . .
H00D H 1.093725 0.501796 0.847784 0.134 Uiso 1 1 calc GR . . . .
C00Z C 1.0258(12) 0.2631(9) 0.8693(4) 0.093(3) Uani 1 1 d . U . . .
H00G H 0.933887 0.275583 0.887531 0.139 Uiso 1 1 calc GR . . . .
H00H H 1.103182 0.268578 0.896239 0.139 Uiso 1 1 calc GR . . . .
H00O H 1.026374 0.190190 0.852716 0.139 Uiso 1 1 calc GR . . . .
C010 C 0.3307(11) 0.0061(8) 0.6620(4) 0.101(2) Uani 1 1 d . U . . .
H01A H 0.373101 -0.015551 0.626865 0.151 Uiso 1 1 calc GR . . . .
H01B H 0.232176 -0.020831 0.664023 0.151 Uiso 1 1 calc GR . . . .
H01C H 0.386597 -0.025197 0.692209 0.151 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00C 1.751(8) . ?
S001 C00H 1.743(8) . ?
S02 O004 1.443(6) . ?
S02 O005 1.452(6) . ?
S02 N006 1.560(6) . ?
S02 C00O 1.762(8) . ?
N003 C008 1.490(9) . ?
N003 C00B 1.348(9) . ?
N003 C00E 1.367(9) . ?
N006 C00G 1.396(9) . ?
N007 C009 1.342(9) . ?
N007 C00Y 1.443(11) . ?
N007 C00Z 1.456(10) . ?
C008 C00A 1.503(10) . ?
C008 C00C 1.504(10) . ?
C009 C00F 1.412(11) . ?
C009 C00L 1.419(10) . ?
C00A C00K 1.380(10) . ?
C00A C00N 1.403(11) . ?
C00B C00L 1.353(10) . ?
C00C C00G 1.355(10) . ?
C00D C00G 1.448(10) . ?
C00D C00H 1.378(10) . ?
C00D C00I 1.396(10) . ?
C00E C00F 1.350(10) . ?
C00H C00J 1.402(10) . ?
C00I C00P 1.403(10) . ?
C00J C00R 1.365(10) . ?
C00K C00T 1.384(10) . ?
C00M C00O 1.398(11) . ?
C00M C00X 1.376(11) . ?
C00N C00S 1.392(10) . ?
C00O C00U 1.380(11) . ?
C00P C00R 1.373(11) . ?
C00Q C00S 1.348(11) . ?
C00Q C00T 1.374(11) . ?
C00U C00W 1.404(11) . ?
C00V C00W 1.368(11) . ?
C00V C00X 1.385(12) . ?
C00V C010 1.504(12) . ?

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
C00H S001 C00C 90.5(4) . . ?
O004 S02 O005 115.7(4) . . ?
O004 S02 N006 107.4(4) . . ?
O004 S02 C00O 104.8(4) . . ?
O005 S02 N006 115.5(4) . . ?
O005 S02 C00O 106.2(4) . . ?
N006 S02 C00O 106.2(4) . . ?
C00B N003 C008 123.4(6) . . ?
C00B N003 C00E 118.4(6) . . ?
C00E N003 C008 118.1(6) . . ?
C00G N006 S02 120.3(5) . . ?
C009 N007 C00Y 121.7(7) . . ?
C009 N007 C00Z 120.9(7) . . ?
C00Y N007 C00Z 117.4(7) . . ?
N003 C008 C00A 111.8(6) . . ?
N003 C008 C00C 111.9(6) . . ?
C00A C008 C00C 114.5(6) . . ?
N007 C009 C00F 122.1(7) . . ?
N007 C009 C00L 122.7(7) . . ?
C00F C009 C00L 115.1(7) . . ?
C00K C00A C008 120.0(7) . . ?
C00K C00A C00N 117.7(7) . . ?
C00N C00A C008 122.2(7) . . ?
N003 C00B C00L 122.2(7) . . ?
C008 C00C S001 121.3(5) . . ?
C00G C00C S001 113.5(6) . . ?
C00G C00C C008 125.2(7) . . ?
C00H C00D C00G 113.3(7) . . ?
C00H C00D C00I 118.7(7) . . ?
C00I C00D C00G 128.0(7) . . ?
C00F C00E N003 121.7(7) . . ?
C00E C00F C009 121.4(7) . . ?
N006 C00G C00D 124.4(6) . . ?
C00C C00G N006 123.7(7) . . ?
C00C C00G C00D 111.2(7) . . ?
C00D C00H S001 111.5(6) . . ?
C00D C00H C00J 122.2(7) . . ?
C00J C00H S001 126.3(7) . . ?
C00D C00I C00P 119.3(8) . . ?
C00R C00J C00H 118.0(8) . . ?
C00A C00K C00T 121.2(8) . . ?
C00B C00L C009 121.0(7) . . ?
C00X C00M C00O 120.8(9) . . ?
C00S C00N C00A 119.4(8) . . ?
C00M C00O S02 121.4(7) . . ?
C00U C00O S02 120.5(7) . . ?
C00U C00O C00M 117.8(8) . . ?
C00R C00P C00I 120.3(8) . . ?
C00S C00Q C00T 118.5(8) . . ?
C00J C00R C00P 121.5(8) . . ?
C00Q C00S C00N 122.4(8) . . ?
C00Q C00T C00K 120.8(8) . . ?
C00O C00U C00W 120.8(9) . . ?
C00W C00V C00X 118.4(8) . . ?
C00W C00V C010 120.6(9) . . ?
C00X C00V C010 120.9(9) . . ?
C00V C00W C00U 120.8(9) . . ?
C00M C00X C00V 121.3(9) . . ?

_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 3.735
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# 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_exp_530_sq
_database_code_depnum_ccdc_archive 'CCDC 2047917'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        dsss
_chemical_formula_moiety         'C33 H26 F3 N3 O4 S'
_chemical_formula_sum            'C33 H25 F3 N3 O4 S'
_chemical_formula_weight         616.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.5671(5)
_cell_length_b                   12.1324(4)
_cell_length_c                   13.2703(5)
_cell_angle_alpha                89.021(3)
_cell_angle_beta                 79.487(4)
_cell_angle_gamma                89.424(3)
_cell_volume                     1672.46(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3484
_cell_measurement_temperature    293
_cell_measurement_theta_max      62.9120
_cell_measurement_theta_min      3.3720
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14693
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  42.00   0.50    1.00    --   40.90 -82.00  30.00   56
  2  ω      0.00 129.00   0.50    1.00    --   40.90  32.00-120.00  258
  3  ω     27.00  68.00   0.50    1.00    --   40.90 -82.00 -60.00   82
  4  ω     25.00 130.00   0.50    1.00    --   40.90  77.00 120.00  210
  5  ω    -16.00  10.00   0.50    1.00    --   40.90 -82.00  30.00   52
  6  ω     35.00  65.00   0.50    1.00    --   40.90 -82.00  60.00   60
  7  ω    -31.00  -6.00   0.50    1.00    --   40.90 -82.00-120.00   50
  8  ω     31.00  66.00   0.50    1.00    --   40.90 -82.00 142.50   70
  9  ω      6.00  68.00   0.50    1.00    --   40.90 -82.00-180.00  124
 10  ω     -5.00  21.00   0.50    1.00    --   40.90 -82.00 -90.00   52
 11  ω     55.00  80.00   0.50    1.00    --   40.90  54.00 -90.00   50
 12  ω    -30.00  28.00   0.50    1.00    --   40.90 -77.00 150.00  116
 13  ω    -42.00  56.00   0.50    1.00    --   40.90 -77.00  30.00  196
 14  ω     25.00  50.00   0.50    1.00    --   40.90 -54.00  60.00   50
 15  ω    -23.00   9.00   0.50    1.00    --   40.90 -54.00  60.00   64
 16  ω      9.00  67.00   0.50    1.00    --   40.90 -82.00-120.00  116
 17  ω    -49.00  22.00   0.50    1.00    --   40.90 -65.00 -60.00  142
 18  ω     32.00  61.00   0.50    1.00    --   40.90 -65.00 -60.00   58
 19  ω     10.00  40.00   0.50    1.00    --   93.40 -82.00 150.00   60
 20  ω      4.00 182.00   0.50    1.00    --   93.40   0.00  30.00  356
 21  ω    158.00 183.00   0.50    1.00    --   93.40  33.00  60.00   50
 22  ω     63.00  95.00   0.50    1.00    --   93.40 -82.00  30.00   64
 23  ω      4.00  60.00   0.50    1.00    --   93.40 -82.00  30.00  112
 24  ω     65.00 121.00   0.50    1.00    --   93.40 -82.00  90.00  112
 25  ω    107.00 133.00   0.50    1.00    --   93.40  33.00  60.00   52
 26  ω      7.00  67.00   0.50    1.00    --   93.40 -33.00  60.00  120
 27  ω     41.00  98.00   0.50    1.00    --   93.40 -82.00 -60.00  114
 28  ω     72.00  98.00   0.50    1.00    --   93.40 -82.00 -30.00   52
 29  ω      4.00 119.00   0.50    1.00    --   93.40 -59.00-180.00  230
 30  ω     62.00  87.00   0.50    1.00    --   93.40 -82.00 150.00   50
 31  ω     61.00 121.00   0.50    1.00    --   93.40 -82.00-150.00  120
 32  ω     67.00 102.00   0.50    1.00    --   93.40  33.00  60.00   70
 33  ω      4.00 123.00   0.50    1.00    --   93.40 -33.00-180.00  238
 34  ω    154.00 179.00   0.50    1.00    --   93.40  33.00  30.00   50
 35  ω     56.00  96.00   0.50    1.00    --   93.40  33.00  30.00   80
 36  ω      5.00 121.00   0.50    1.00    --   93.40 -59.00  60.00  232
 37  ω     65.00 110.00   0.50    1.00    --   93.40 -82.00 -90.00   90
 38  ω     13.00  98.00   0.50    1.00    --   93.40 -82.00   0.00  170
 39  ω     40.00  93.00   0.50    1.00    --   93.40 -82.00-180.00  106
 40  ω     17.00  63.00   0.50    1.00    --   93.40 -82.00 -30.00   92
 41  ω     74.00 100.00   0.50    1.00    --   93.40 -33.00  60.00   52
 42  ω     12.00  91.00   0.50    1.00    --   93.40 -82.00  60.00  158
 43  ω     65.00  90.00   0.50    1.00    --   93.40 -82.00 163.47   50
 44  ω     11.00  37.00   0.50    1.00    --   93.40 -82.00 163.47   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401023000
_diffrn_orient_matrix_UB_12      -0.0065427000
_diffrn_orient_matrix_UB_13      -0.1173422000
_diffrn_orient_matrix_UB_21      -0.1427472000
_diffrn_orient_matrix_UB_22      -0.0021759000
_diffrn_orient_matrix_UB_23      -0.0105200000
_diffrn_orient_matrix_UB_31      -0.0014268000
_diffrn_orient_matrix_UB_32      0.1268135000
_diffrn_orient_matrix_UB_33      -0.0080697000
_diffrn_oxdiff_digest_frames     
;
01146e5ae3fa07bf1817d19908476f0a6b000272803
;
_diffrn_oxdiff_digest_hkl        
;
0163ca641e067cb36066a8a2bc95b6c32ca419
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2496
_reflns_number_total             5695
_reflns_odcompleteness_completeness 96.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1240
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3211
_refine_ls_wR_factor_ref         0.3916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N008-H008
 0.85 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008
4.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00G(H00G)
4.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C017(H017), C018(H018), C019(H019)
4.c Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   mixed
_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
S01 S 0.6896(2) 0.44906(13) 0.66705(14) 0.0838(6) Uani 1 1 d . U . . .
O004 O 0.4910(4) 0.1955(3) 0.9446(3) 0.0682(10) Uani 1 1 d . U . . .
F005 F 0.2242(4) 0.0258(4) 0.7163(4) 0.1095(14) Uani 1 1 d . U . . .
F006 F 0.4135(5) -0.0070(4) 0.6338(3) 0.1040(14) Uani 1 1 d . U . . .
F007 F 0.3228(5) -0.1199(3) 0.7502(4) 0.1116(14) Uani 1 1 d . U . . .
N008 N 0.5181(5) 0.0007(4) 0.8179(4) 0.0690(12) Uani 1 1 d D U . . .
O009 O 0.6813(5) 0.0388(4) 0.9679(4) 0.0880(14) Uani 1 1 d . U . . .
O00A O 0.5902(6) 0.5315(4) 0.6679(4) 0.1060(17) Uani 1 1 d . U . . .
N00B N 0.6161(5) 0.3348(4) 0.7123(4) 0.0731(12) Uani 1 1 d . U . . .
N00C N 0.8290(6) 0.0849(4) 0.8271(4) 0.0756(12) Uani 1 1 d . U . . .
C00D C 0.4132(6) 0.1727(5) 0.7859(5) 0.0681(12) Uani 1 1 d . U . . .
H00D H 0.437988 0.183516 0.711573 0.082 Uiso 1 1 calc R . . . .
O00E O 0.8000(6) 0.4728(4) 0.7138(4) 0.1069(17) Uani 1 1 d . U . . .
C00F C 0.5467(7) 0.2839(5) 0.9797(5) 0.0677(12) Uani 1 1 d . U . . .
C00G C 0.3924(7) 0.0469(5) 0.8087(5) 0.0700(12) Uani 1 1 d . U . . .
H00G H 0.333467 0.037238 0.874329 0.084 Uiso 1 1 calc R . . . .
C00H C 0.5289(6) 0.1964(4) 0.8341(5) 0.0636(11) Uani 1 1 d . U . . .
C00I C 0.6139(6) 0.0906(5) 0.8051(5) 0.0651(11) Uani 1 1 d . U . . .
C00J C 0.6138(6) 0.3534(5) 0.9035(5) 0.0681(12) Uani 1 1 d . U . . .
C00K C 0.7038(7) 0.0986(5) 0.7036(5) 0.0697(12) Uani 1 1 d . U . . .
C00L C 0.5939(6) 0.3054(4) 0.8080(5) 0.0664(12) Uani 1 1 d . U . . .
C00M C 0.7458(8) 0.4112(5) 0.5419(5) 0.0796(13) Uani 1 1 d . U . . .
C00N C 0.6702(7) 0.4473(5) 0.9311(5) 0.0751(14) Uani 1 1 d . U . . .
H00N H 0.715298 0.495111 0.882158 0.090 Uiso 1 1 calc R . . . .
C00O C 0.7078(7) 0.0686(5) 0.8800(5) 0.0693(13) Uani 1 1 d . U . . .
C00P C 0.5354(7) 0.3046(5) 1.0824(5) 0.0774(14) Uani 1 1 d . U . . .
H00P H 0.491706 0.256989 1.132211 0.093 Uiso 1 1 calc R . . . .
C00Q C 0.2901(7) 0.2403(5) 0.8229(5) 0.0760(13) Uani 1 1 d . U . . .
C00R C 0.6832(7) 0.1089(5) 0.6039(5) 0.0758(14) Uani 1 1 d . U . . .
H00R H 0.600480 0.110505 0.589183 0.091 Uiso 1 1 calc R . . . .
C00S C 0.8289(7) 0.0986(5) 0.7213(5) 0.0747(13) Uani 1 1 d . U . . .
C00T C 0.3400(8) -0.0124(5) 0.7278(6) 0.0805(14) Uani 1 1 d . U . . .
C00U C 0.7914(7) 0.1167(5) 0.5262(6) 0.0811(15) Uani 1 1 d . U . . .
H00U H 0.779033 0.122181 0.458701 0.097 Uiso 1 1 calc R . . . .
C00V C 0.2212(7) 0.2330(6) 0.9247(6) 0.0880(15) Uani 1 1 d . U . . .
H00V H 0.249606 0.186594 0.972527 0.106 Uiso 1 1 calc R . . . .
C00W C 0.8402(8) 0.3563(6) 0.3375(6) 0.0881(16) Uani 1 1 d . U . . .
C00X C 0.8768(8) 0.4014(5) 0.5064(5) 0.0840(15) Uani 1 1 d . U . . .
H00X H 0.934082 0.412955 0.550660 0.101 Uiso 1 1 calc R . . . .
C00Y C 0.5922(8) 0.3995(6) 1.1080(6) 0.0830(15) Uani 1 1 d . U . . .
H00Y H 0.585793 0.416974 1.176746 0.100 Uiso 1 1 calc R . . . .
C00Z C 0.6567(7) 0.4676(6) 1.0355(5) 0.0824(15) Uani 1 1 d . U . . .
H00Z H 0.693754 0.530668 1.055979 0.099 Uiso 1 1 calc R . . . .
C010 C 0.9227(8) 0.3746(5) 0.4059(6) 0.0889(16) Uani 1 1 d . U . . .
H010 H 1.011052 0.368686 0.383246 0.107 Uiso 1 1 calc R . . . .
C011 C 0.2456(8) 0.3098(6) 0.7526(6) 0.0897(15) Uani 1 1 d . U . . .
H011 H 0.290490 0.317097 0.685757 0.108 Uiso 1 1 calc R . . . .
C012 C 0.9114(8) 0.1168(5) 0.5440(6) 0.0849(16) Uani 1 1 d . U . . .
H012 H 0.980059 0.122793 0.489331 0.102 Uiso 1 1 calc R . . . .
C013 C 0.9352(7) 0.1079(5) 0.6442(6) 0.0840(15) Uani 1 1 d . U . . .
H013 H 1.018369 0.108319 0.658056 0.101 Uiso 1 1 calc R . . . .
C014 C 0.6626(8) 0.3937(6) 0.4746(6) 0.0889(16) Uani 1 1 d . U . . .
H014 H 0.574203 0.400133 0.497086 0.107 Uiso 1 1 calc R . . . .
C015 C 0.7099(8) 0.3669(6) 0.3753(6) 0.0885(16) Uani 1 1 d . U . . .
H015 H 0.652295 0.355294 0.331343 0.106 Uiso 1 1 calc R . . . .
C016 C 0.8906(8) 0.3234(7) 0.2282(6) 0.105(2) Uani 1 1 d . U . . .
H01A H 0.979972 0.342199 0.209930 0.158 Uiso 1 1 calc GR . . . .
H01B H 0.842864 0.361726 0.183277 0.158 Uiso 1 1 calc GR . . . .
H01C H 0.881002 0.245343 0.221867 0.158 Uiso 1 1 calc GR . . . .
C017 C 0.1120(8) 0.2953(6) 0.9516(7) 0.1029(17) Uani 1 1 d . U . . .
H017 H 0.068615 0.292550 1.019146 0.123 Uiso 1 1 calc R . . . .
C018 C 0.0653(9) 0.3605(7) 0.8836(7) 0.1075(17) Uani 1 1 d . U . . .
H018 H -0.011246 0.399229 0.904114 0.129 Uiso 1 1 calc R . . . .
C019 C 0.1286(8) 0.3699(6) 0.7862(7) 0.1009(17) Uani 1 1 d . U . . .
H019 H 0.096009 0.416001 0.740171 0.121 Uiso 1 1 calc R . . . .
C01A C 0.9435(8) 0.0632(7) 0.8708(6) 0.102(2) Uani 1 1 d . U . . .
H01D H 0.922787 0.069925 0.943920 0.153 Uiso 1 1 calc GR . . . .
H01E H 1.008946 0.115398 0.843297 0.153 Uiso 1 1 calc GR . . . .
H01F H 0.974377 -0.010125 0.853942 0.153 Uiso 1 1 calc GR . . . .
H008 H 0.534(13) -0.068(2) 0.810(11) 0.28(7) Uiso 1 1 d 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
S01 O00A 1.441(5) . ?
S01 N00B 1.646(6) . ?
S01 O00E 1.452(6) . ?
S01 C00M 1.727(7) . ?
O004 C00F 1.357(7) . ?
O004 C00H 1.448(7) . ?
F005 C00T 1.338(8) . ?
F006 C00T 1.345(8) . ?
F007 C00T 1.340(8) . ?
N008 C00G 1.461(8) . ?
N008 C00I 1.483(8) . ?
O009 C00O 1.199(7) . ?
N00B C00L 1.294(7) . ?
N00C C00O 1.358(9) . ?
N00C C00S 1.411(8) . ?
N00C C01A 1.454(8) . ?
C00D C00G 1.561(8) . ?
C00D C00H 1.511(8) . ?
C00D C00Q 1.537(8) . ?
C00F C00J 1.399(9) . ?
C00F C00P 1.374(8) . ?
C00G C00T 1.492(9) . ?
C00H C00I 1.572(7) . ?
C00H C00L 1.502(9) . ?
C00I C00K 1.502(9) . ?
C00I C00O 1.546(9) . ?
C00J C00L 1.455(8) . ?
C00J C00N 1.377(9) . ?
C00K C00R 1.382(8) . ?
C00K C00S 1.385(9) . ?
C00M C00X 1.383(10) . ?
C00M C014 1.383(10) . ?
C00N C00Z 1.392(9) . ?
C00P C00Y 1.380(10) . ?
C00Q C00V 1.415(10) . ?
C00Q C011 1.388(9) . ?
C00R C00U 1.395(10) . ?
C00S C013 1.379(10) . ?
C00U C012 1.332(9) . ?
C00V C017 1.368(9) . ?
C00W C010 1.390(10) . ?
C00W C015 1.382(10) . ?
C00W C016 1.511(10) . ?
C00X C010 1.377(9) . ?
C00Y C00Z 1.348(10) . ?
C011 C019 1.433(10) . ?
C012 C013 1.400(10) . ?
C014 C015 1.366(9) . ?
C017 C018 1.347(11) . ?
C018 C019 1.347(11) . ?

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
O00A S01 N00B 106.3(3) . . ?
O00A S01 O00E 119.4(3) . . ?
O00A S01 C00M 108.8(3) . . ?
N00B S01 C00M 99.9(3) . . ?
O00E S01 N00B 112.7(3) . . ?
O00E S01 C00M 107.9(4) . . ?
C00F O004 C00H 107.2(5) . . ?
C00G N008 C00I 109.0(5) . . ?
C00L N00B S01 124.5(5) . . ?
C00O N00C C00S 110.9(6) . . ?
C00O N00C C01A 123.0(6) . . ?
C00S N00C C01A 124.4(6) . . ?
C00H C00D C00G 102.4(4) . . ?
C00H C00D C00Q 117.3(5) . . ?
C00Q C00D C00G 112.0(6) . . ?
O004 C00F C00J 115.0(5) . . ?
O004 C00F C00P 122.4(6) . . ?
C00P C00F C00J 122.6(6) . . ?
N008 C00G C00D 106.4(5) . . ?
N008 C00G C00T 109.7(5) . . ?
C00T C00G C00D 113.8(5) . . ?
O004 C00H C00D 109.5(5) . . ?
O004 C00H C00I 107.1(4) . . ?
O004 C00H C00L 105.0(4) . . ?
C00D C00H C00I 101.5(5) . . ?
C00L C00H C00D 117.0(5) . . ?
C00L C00H C00I 116.4(5) . . ?
N008 C00I C00H 103.2(5) . . ?
N008 C00I C00K 116.8(5) . . ?
N008 C00I C00O 108.4(5) . . ?
C00K C00I C00H 114.5(5) . . ?
C00K C00I C00O 102.1(5) . . ?
C00O C00I C00H 112.0(5) . . ?
C00F C00J C00L 104.3(6) . . ?
C00N C00J C00F 119.6(6) . . ?
C00N C00J C00L 135.9(7) . . ?
C00R C00K C00I 132.7(7) . . ?
C00R C00K C00S 118.9(7) . . ?
C00S C00K C00I 108.4(6) . . ?
N00B C00L C00H 116.7(5) . . ?
N00B C00L C00J 135.9(6) . . ?
C00J C00L C00H 107.4(5) . . ?
C00X C00M S01 119.9(6) . . ?
C00X C00M C014 118.7(7) . . ?
C014 C00M S01 121.4(6) . . ?
C00J C00N C00Z 117.1(7) . . ?
O009 C00O N00C 125.1(6) . . ?
O009 C00O C00I 127.3(7) . . ?
N00C C00O C00I 107.5(6) . . ?
C00F C00P C00Y 116.7(7) . . ?
C00V C00Q C00D 122.4(6) . . ?
C011 C00Q C00D 118.1(7) . . ?
C011 C00Q C00V 119.5(6) . . ?
C00K C00R C00U 117.4(7) . . ?
C00K C00S N00C 110.0(6) . . ?
C013 C00S N00C 126.7(7) . . ?
C013 C00S C00K 123.3(7) . . ?
F005 C00T F006 105.4(6) . . ?
F005 C00T F007 105.1(6) . . ?
F005 C00T C00G 112.5(5) . . ?
F006 C00T C00G 114.9(7) . . ?
F007 C00T F006 105.9(5) . . ?
F007 C00T C00G 112.2(6) . . ?
C012 C00U C00R 123.3(7) . . ?
C017 C00V C00Q 119.0(7) . . ?
C010 C00W C016 121.5(8) . . ?
C015 C00W C010 116.7(7) . . ?
C015 C00W C016 121.8(8) . . ?
C010 C00X C00M 120.3(7) . . ?
C00Z C00Y C00P 121.4(7) . . ?
C00Y C00Z C00N 122.7(7) . . ?
C00X C010 C00W 121.6(8) . . ?
C00Q C011 C019 118.1(8) . . ?
C00U C012 C013 120.6(7) . . ?
C00S C013 C012 116.5(7) . . ?
C015 C014 C00M 120.1(8) . . ?
C014 C015 C00W 122.5(8) . . ?
C018 C017 C00V 122.3(9) . . ?
C017 C018 C019 120.4(8) . . ?
C018 C019 C011 120.7(7) . . ?

_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 3.548
_oxdiff_exptl_absorpt_empirical_full_min 0.302
####################################################################### 
# 
# 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_xzh127cc_pl
_database_code_depnum_ccdc_archive 'CCDC 2047912'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_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        zgt
_chemical_formula_moiety         'C33 H26 F3 N3 O3 S2'
_chemical_formula_sum            'C33 H26 F3 N3 O3 S2'
_chemical_formula_weight         633.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.85(6)
_cell_length_b                   9.365(15)
_cell_length_c                   16.24(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.12(2)
_cell_angle_gamma                90
_cell_volume                     6188(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1147 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.7160. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1713
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24102
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2340
_reflns_number_total             5404
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C10(H10), C25(H25)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C29(H29), C32(H32),
  C33(H33)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.08626(3) 0.95515(13) 0.43920(7) 0.0538(4) Uani 1 1 d . . . . .
S2 S 0.18391(3) 0.66436(13) 0.39120(7) 0.0566(4) Uani 1 1 d . . . . .
F1 F 0.04810(7) 0.8461(4) 0.1621(2) 0.1157(13) Uani 1 1 d . . . . .
F2 F 0.06931(8) 0.6628(4) 0.2256(2) 0.1081(11) Uani 1 1 d . . . . .
F3 F 0.03476(7) 0.7935(4) 0.2832(2) 0.1139(13) Uani 1 1 d . . . . .
O1 O 0.17263(7) 0.7966(4) 0.15438(18) 0.0637(9) Uani 1 1 d . . . . .
O2 O 0.11559(7) 0.9797(3) 0.49339(18) 0.0654(9) Uani 1 1 d . . . . .
O3 O 0.06873(7) 1.0742(3) 0.39997(19) 0.0679(10) Uani 1 1 d . . . . .
N1 N 0.17618(8) 1.0398(4) 0.1320(2) 0.0515(10) Uani 1 1 d . . . . .
N2 N 0.11454(7) 0.8788(4) 0.22192(19) 0.0519(10) Uani 1 1 d . . . . .
H2 H 0.106609 0.900360 0.170650 0.062 Uiso 1 1 d R . . . .
N3 N 0.09628(7) 0.8484(4) 0.3614(2) 0.0457(9) Uani 1 1 d . . . . .
C1 C 0.19812(12) 1.0375(6) 0.0659(3) 0.0866(18) Uani 1 1 d . . . . .
H1A H 0.202389 0.940420 0.051267 0.130 Uiso 1 1 calc GR . . . .
H1B H 0.218436 1.083678 0.084488 0.130 Uiso 1 1 calc GR . . . .
H1C H 0.187985 1.087013 0.018541 0.130 Uiso 1 1 calc GR . . . .
C2 C 0.16083(9) 1.1631(5) 0.1609(2) 0.0484(11) Uani 1 1 d . . . . .
C3 C 0.16399(11) 1.3030(6) 0.1352(3) 0.0621(13) Uani 1 1 d . . . . .
H3 H 0.177259 1.326184 0.093493 0.075 Uiso 1 1 calc R . . . .
C4 C 0.14662(12) 1.4079(6) 0.1739(3) 0.0670(14) Uani 1 1 d . . . . .
H4 H 0.148228 1.502450 0.157271 0.080 Uiso 1 1 calc R . . . .
C5 C 0.12708(11) 1.3746(6) 0.2363(3) 0.0632(13) Uani 1 1 d . . . . .
H5 H 0.115920 1.446820 0.261351 0.076 Uiso 1 1 calc R . . . .
C6 C 0.12393(10) 1.2332(5) 0.2621(3) 0.0553(12) Uani 1 1 d . . . . .
H6 H 0.110961 1.211107 0.304578 0.066 Uiso 1 1 calc R . . . .
C7 C 0.14057(9) 1.1254(5) 0.2230(2) 0.0432(11) Uani 1 1 d . . . . .
C8 C 0.14423(9) 0.9670(5) 0.2387(2) 0.0443(11) Uani 1 1 d . . . . .
C9 C 0.16610(10) 0.9201(6) 0.1703(3) 0.0488(12) Uani 1 1 d . . . . .
C10 C 0.16226(9) 0.9407(4) 0.3285(2) 0.0417(11) Uani 1 1 d . . . . .
H10 H 0.151945 1.008015 0.364447 0.050 Uiso 1 1 calc R . . . .
C11 C 0.19844(10) 0.9864(5) 0.3327(2) 0.0476(11) Uani 1 1 d . . . . .
C12 C 0.20729(12) 1.1181(6) 0.3661(3) 0.0677(14) Uani 1 1 d . . . . .
H12 H 0.191436 1.176895 0.385972 0.081 Uiso 1 1 calc R . . . .
C13 C 0.24013(15) 1.1633(7) 0.3700(4) 0.0892(18) Uani 1 1 d . . . . .
H13 H 0.245920 1.252222 0.392208 0.107 Uiso 1 1 calc R . . . .
C14 C 0.26387(14) 1.0767(9) 0.3410(4) 0.100(2) Uani 1 1 d . . . . .
H14 H 0.285683 1.106320 0.344631 0.120 Uiso 1 1 calc R . . . .
C15 C 0.25521(12) 0.9479(8) 0.3072(3) 0.092(2) Uani 1 1 d . . . . .
H15 H 0.271152 0.890055 0.286833 0.110 Uiso 1 1 calc R . . . .
C16 C 0.22290(9) 0.9018(6) 0.3028(3) 0.0606(13) Uani 1 1 d . . . . .
H16 H 0.217405 0.813315 0.279549 0.073 Uiso 1 1 calc R . . . .
C17 C 0.15493(9) 0.7959(4) 0.3617(2) 0.0421(10) Uani 1 1 d . . . . .
C18 C 0.15383(10) 0.5545(5) 0.4274(3) 0.0504(12) Uani 1 1 d . . . . .
C19 C 0.15861(14) 0.4204(6) 0.4650(3) 0.0688(14) Uani 1 1 d . . . . .
H19 H 0.179603 0.382111 0.474699 0.083 Uiso 1 1 calc R . . . .
C20 C 0.13161(17) 0.3465(6) 0.4873(3) 0.0779(16) Uani 1 1 d . . . . .
H20 H 0.134461 0.257789 0.512591 0.094 Uiso 1 1 calc R . . . .
C21 C 0.10002(15) 0.4031(6) 0.4723(3) 0.0745(15) Uani 1 1 d . . . . .
H21 H 0.082072 0.350350 0.486553 0.089 Uiso 1 1 calc R . . . .
C22 C 0.09504(12) 0.5357(5) 0.4368(3) 0.0610(13) Uani 1 1 d . . . . .
H22 H 0.073928 0.572799 0.427350 0.073 Uiso 1 1 calc R . . . .
C23 C 0.12239(10) 0.6145(5) 0.4151(2) 0.0490(11) Uani 1 1 d . . . . .
C24 C 0.12419(9) 0.7547(5) 0.3780(2) 0.0423(10) Uani 1 1 d . . . . .
C25 C 0.08754(9) 0.8939(5) 0.2738(3) 0.0522(12) Uani 1 1 d . . . . .
H25 H 0.080084 0.993374 0.272785 0.063 Uiso 1 1 calc R . . . .
C26 C 0.05971(12) 0.7978(7) 0.2368(3) 0.0735(16) Uani 1 1 d . . . . .
C27 C 0.05877(9) 0.8569(5) 0.4945(3) 0.0514(12) Uani 1 1 d . . . . .
C28 C 0.07044(11) 0.7836(6) 0.5655(3) 0.0697(15) Uani 1 1 d . . . . .
H28 H 0.092560 0.788539 0.584591 0.084 Uiso 1 1 calc R . . . .
C29 C 0.04865(12) 0.7023(6) 0.6080(3) 0.0853(18) Uani 1 1 d . . . . .
H29 H 0.056646 0.651582 0.654750 0.102 Uiso 1 1 calc R . . . .
C30 C 0.01566(12) 0.6956(7) 0.5822(3) 0.0815(17) Uani 1 1 d . . . . .
C31 C -0.00791(14) 0.6053(9) 0.6282(4) 0.140(3) Uani 1 1 d . . . . .
H31A H -0.017397 0.663194 0.668660 0.211 Uiso 1 1 calc GR . . . .
H31B H 0.003887 0.527257 0.655271 0.211 Uiso 1 1 calc GR . . . .
H31C H -0.025032 0.568636 0.589621 0.211 Uiso 1 1 calc GR . . . .
C32 C 0.00449(11) 0.7729(6) 0.5128(3) 0.0826(18) Uani 1 1 d . . . . .
H32 H -0.017789 0.771094 0.495028 0.099 Uiso 1 1 calc R . . . .
C33 C 0.02558(10) 0.8530(6) 0.4692(3) 0.0698(15) Uani 1 1 d . . . . .
H33 H 0.017400 0.904232 0.422758 0.084 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.440(3) . ?
S1 O3 1.442(4) . ?
S1 N3 1.689(4) . ?
S1 C27 1.759(4) . ?
S2 C17 1.746(4) . ?
S2 C18 1.745(5) . ?
F1 C26 1.341(6) . ?
F2 C26 1.341(6) . ?
F3 C26 1.322(5) . ?
O1 C9 1.220(5) . ?
N1 C1 1.458(5) . ?
N1 C2 1.414(5) . ?
N1 C9 1.363(6) . ?
N2 H2 0.8892 . ?
N2 C8 1.472(5) . ?
N2 C25 1.453(5) . ?
N3 C24 1.445(5) . ?
N3 C25 1.498(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.384(6) . ?
C2 C7 1.406(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(6) . ?
C7 C8 1.510(6) . ?
C8 C9 1.550(5) . ?
C8 C10 1.593(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.534(6) . ?
C10 C17 1.499(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.396(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C24 1.362(5) . ?
C18 C19 1.402(6) . ?
C18 C23 1.400(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.410(6) . ?
C23 C24 1.449(6) . ?
C25 H25 0.9800 . ?
C25 C26 1.530(6) . ?
C27 C28 1.389(6) . ?
C27 C33 1.382(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(7) . ?
C30 C31 1.526(7) . ?
C30 C32 1.382(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C33 H33 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
O2 S1 O3 120.0(2) . . ?
O2 S1 N3 107.91(19) . . ?
O2 S1 C27 107.8(2) . . ?
O3 S1 N3 105.7(2) . . ?
O3 S1 C27 108.4(2) . . ?
N3 S1 C27 106.3(2) . . ?
C18 S2 C17 91.6(2) . . ?
C2 N1 C1 125.2(4) . . ?
C9 N1 C1 123.6(4) . . ?
C9 N1 C2 111.1(3) . . ?
C8 N2 H2 105.7 . . ?
C25 N2 H2 106.8 . . ?
C25 N2 C8 119.6(3) . . ?
C24 N3 S1 117.4(3) . . ?
C24 N3 C25 117.8(3) . . ?
C25 N3 S1 119.3(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 128.1(4) . . ?
C3 C2 C7 122.1(4) . . ?
C7 C2 N1 109.9(4) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.8(4) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C8 108.2(4) . . ?
C6 C7 C2 119.0(4) . . ?
C6 C7 C8 132.6(4) . . ?
N2 C8 C7 116.9(3) . . ?
N2 C8 C9 103.1(3) . . ?
N2 C8 C10 112.9(3) . . ?
C7 C8 C9 102.3(3) . . ?
C7 C8 C10 109.7(3) . . ?
C9 C8 C10 111.3(3) . . ?
O1 C9 N1 127.1(4) . . ?
O1 C9 C8 124.8(4) . . ?
N1 C9 C8 108.1(4) . . ?
C8 C10 H10 104.9 . . ?
C11 C10 C8 111.2(3) . . ?
C11 C10 H10 104.9 . . ?
C17 C10 C8 112.2(3) . . ?
C17 C10 H10 104.9 . . ?
C17 C10 C11 117.3(3) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 C16 118.2(4) . . ?
C16 C11 C10 122.9(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C10 C17 S2 125.8(3) . . ?
C24 C17 S2 111.1(3) . . ?
C24 C17 C10 122.9(4) . . ?
C19 C18 S2 126.9(4) . . ?
C23 C18 S2 112.3(4) . . ?
C23 C18 C19 120.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(5) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 119.4(4) . . ?
C18 C23 C24 110.1(4) . . ?
C22 C23 C24 130.5(4) . . ?
N3 C24 C23 124.0(3) . . ?
C17 C24 N3 121.1(4) . . ?
C17 C24 C23 114.8(4) . . ?
N2 C25 N3 113.2(3) . . ?
N2 C25 H25 109.5 . . ?
N2 C25 C26 106.9(4) . . ?
N3 C25 H25 109.5 . . ?
N3 C25 C26 108.2(4) . . ?
C26 C25 H25 109.5 . . ?
F1 C26 F2 106.2(5) . . ?
F1 C26 C25 110.3(5) . . ?
F2 C26 C25 113.1(4) . . ?
F3 C26 F1 107.4(4) . . ?
F3 C26 F2 107.4(5) . . ?
F3 C26 C25 112.2(4) . . ?
C28 C27 S1 119.6(3) . . ?
C33 C27 S1 121.1(4) . . ?
C33 C27 C28 119.3(4) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 C32 117.9(5) . . ?
C32 C30 C31 120.8(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 119.1 . . ?
C30 C32 C33 121.7(5) . . ?
C33 C32 H32 119.1 . . ?
C27 C33 C32 120.0(5) . . ?
C27 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 C24 C17 -92.2(4) . . . . ?
S1 N3 C24 C23 85.6(4) . . . . ?
S1 N3 C25 N2 132.8(3) . . . . ?
S1 N3 C25 C26 -108.9(4) . . . . ?
S1 C27 C28 C29 -178.2(4) . . . . ?
S1 C27 C33 C32 178.9(4) . . . . ?
S2 C17 C24 N3 177.9(3) . . . . ?
S2 C17 C24 C23 -0.1(5) . . . . ?
S2 C18 C19 C20 -177.8(4) . . . . ?
S2 C18 C23 C22 176.6(3) . . . . ?
S2 C18 C23 C24 -2.1(4) . . . . ?
O2 S1 N3 C24 26.3(3) . . . . ?
O2 S1 N3 C25 -127.0(3) . . . . ?
O2 S1 C27 C28 -18.5(5) . . . . ?
O2 S1 C27 C33 160.5(4) . . . . ?
O3 S1 N3 C24 155.8(3) . . . . ?
O3 S1 N3 C25 2.5(3) . . . . ?
O3 S1 C27 C28 -149.8(4) . . . . ?
O3 S1 C27 C33 29.2(5) . . . . ?
N1 C2 C3 C4 -179.1(4) . . . . ?
N1 C2 C7 C6 177.8(4) . . . . ?
N1 C2 C7 C8 2.9(5) . . . . ?
N2 C8 C9 O1 -50.5(5) . . . . ?
N2 C8 C9 N1 129.1(4) . . . . ?
N2 C8 C10 C11 158.4(3) . . . . ?
N2 C8 C10 C17 24.7(4) . . . . ?
N2 C25 C26 F1 -65.8(5) . . . . ?
N2 C25 C26 F2 53.0(5) . . . . ?
N2 C25 C26 F3 174.5(4) . . . . ?
N3 S1 C27 C28 97.0(4) . . . . ?
N3 S1 C27 C33 -84.0(4) . . . . ?
N3 C25 C26 F1 171.9(4) . . . . ?
N3 C25 C26 F2 -69.3(5) . . . . ?
N3 C25 C26 F3 52.3(6) . . . . ?
C1 N1 C2 C3 -2.0(7) . . . . ?
C1 N1 C2 C7 178.1(4) . . . . ?
C1 N1 C9 O1 -2.5(7) . . . . ?
C1 N1 C9 C8 177.9(4) . . . . ?
C2 N1 C9 O1 173.5(4) . . . . ?
C2 N1 C9 C8 -6.2(5) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C7 C8 N2 -117.8(4) . . . . ?
C2 C7 C8 C9 -6.1(4) . . . . ?
C2 C7 C8 C10 112.1(4) . . . . ?
C3 C2 C7 C6 -2.2(6) . . . . ?
C3 C2 C7 C8 -177.1(4) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 C2 2.1(6) . . . . ?
C5 C6 C7 C8 175.5(4) . . . . ?
C6 C7 C8 N2 68.3(6) . . . . ?
C6 C7 C8 C9 180.0(4) . . . . ?
C6 C7 C8 C10 -61.8(6) . . . . ?
C7 C2 C3 C4 0.8(7) . . . . ?
C7 C8 C9 O1 -172.2(4) . . . . ?
C7 C8 C9 N1 7.4(4) . . . . ?
C7 C8 C10 C11 -69.4(4) . . . . ?
C7 C8 C10 C17 156.9(3) . . . . ?
C8 N2 C25 N3 -65.3(5) . . . . ?
C8 N2 C25 C26 175.6(4) . . . . ?
C8 C10 C11 C12 99.1(5) . . . . ?
C8 C10 C11 C16 -79.7(5) . . . . ?
C8 C10 C17 S2 121.0(3) . . . . ?
C8 C10 C17 C24 -63.9(5) . . . . ?
C9 N1 C2 C3 -177.9(4) . . . . ?
C9 N1 C2 C7 2.2(5) . . . . ?
C9 C8 C10 C11 43.0(5) . . . . ?
C9 C8 C10 C17 -90.7(4) . . . . ?
C10 C8 C9 O1 70.7(5) . . . . ?
C10 C8 C9 N1 -109.7(4) . . . . ?
C10 C11 C12 C13 -179.4(4) . . . . ?
C10 C11 C16 C15 179.5(4) . . . . ?
C10 C17 C24 N3 2.1(6) . . . . ?
C10 C17 C24 C23 -175.9(4) . . . . ?
C11 C10 C17 S2 -9.7(5) . . . . ?
C11 C10 C17 C24 165.5(4) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C11 C16 C15 0.7(7) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C11 0.1(8) . . . . ?
C16 C11 C12 C13 -0.6(7) . . . . ?
C17 S2 C18 C19 -178.3(4) . . . . ?
C17 S2 C18 C23 1.7(3) . . . . ?
C17 C10 C11 C12 -129.8(4) . . . . ?
C17 C10 C11 C16 51.4(6) . . . . ?
C18 S2 C17 C10 174.8(4) . . . . ?
C18 S2 C17 C24 -0.9(3) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C18 C23 C24 N3 -176.5(3) . . . . ?
C18 C23 C24 C17 1.4(5) . . . . ?
C19 C18 C23 C22 -3.4(6) . . . . ?
C19 C18 C23 C24 178.0(4) . . . . ?
C19 C20 C21 C22 -1.6(8) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C18 2.1(6) . . . . ?
C21 C22 C23 C24 -179.6(4) . . . . ?
C22 C23 C24 N3 5.1(7) . . . . ?
C22 C23 C24 C17 -177.0(4) . . . . ?
C23 C18 C19 C20 2.1(7) . . . . ?
C24 N3 C25 N2 -20.3(5) . . . . ?
C24 N3 C25 C26 98.0(4) . . . . ?
C25 N2 C8 C7 -68.1(5) . . . . ?
C25 N2 C8 C9 -179.3(4) . . . . ?
C25 N2 C8 C10 60.5(5) . . . . ?
C25 N3 C24 C17 61.5(5) . . . . ?
C25 N3 C24 C23 -120.7(4) . . . . ?
C27 S1 N3 C24 -89.1(3) . . . . ?
C27 S1 N3 C25 117.6(3) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C27 C33 C32 -2.1(8) . . . . ?
C28 C29 C30 C31 179.3(6) . . . . ?
C28 C29 C30 C32 -0.5(9) . . . . ?
C29 C30 C32 C33 1.2(9) . . . . ?
C30 C32 C33 C27 0.1(9) . . . . ?
C31 C30 C32 C33 -178.6(6) . . . . ?
C33 C27 C28 C29 2.8(8) . . . . ?

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

data_exp_152_pl
_database_code_depnum_ccdc_archive 'CCDC 2047913'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_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        11
_chemical_formula_moiety         'C33 H25 Br F3 N3 O3 S2'
_chemical_formula_sum            'C33 H25 Br F3 N3 O3 S2'
_chemical_formula_weight         712.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9808(3)
_cell_length_b                   12.3492(4)
_cell_length_c                   26.8447(7)
_cell_angle_alpha                83.386(2)
_cell_angle_beta                 83.439(2)
_cell_angle_gamma                69.273(3)
_cell_volume                     3064.36(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    3.609
_exptl_absorpt_correction_T_max  0.6547
_exptl_absorpt_correction_T_min  0.9998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31185
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7524
_reflns_number_total             10506
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         10506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.043
_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)+(0.0883P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2), N47(H47)
2.b Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C48(H48), C55(H55)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C40(H40), C41(H41), C43(H43),
  C44(H44), C57(H57), C58(H58), C59(H59), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C85(H85), C86(H86),
  C88(H88), C89(H89)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C66(H66A,H66B,H66C), C90(H90A,H90B,
 H90C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br19 Br 0.58204(5) 0.19178(5) 0.41403(2) 0.06914(18) Uani 1 1 d . . . . .
S8 S 1.18465(10) 0.27613(10) 0.36039(4) 0.0566(3) Uani 1 1 d . . . . .
S32 S 0.69835(10) 0.43854(9) 0.44907(4) 0.0477(2) Uani 1 1 d . . . . .
F36 F 0.7179(3) 0.5679(2) 0.29363(11) 0.0706(7) Uani 1 1 d . . . . .
F37 F 0.5316(3) 0.5232(3) 0.28850(10) 0.0700(7) Uani 1 1 d . . . . .
F38 F 0.5419(3) 0.6114(2) 0.35056(10) 0.0679(7) Uani 1 1 d . . . . .
O1 O 0.5526(3) 0.4483(3) 0.44602(11) 0.0596(8) Uani 1 1 d . . . . .
O2 O 0.7910(4) 0.3447(3) 0.47886(11) 0.0653(8) Uani 1 1 d . . . . .
O20 O 1.0381(3) 0.2393(3) 0.25978(12) 0.0655(8) Uani 1 1 d . . . . .
N2 N 0.7759(3) 0.3366(3) 0.31330(12) 0.0464(7) Uani 1 1 d . . . . .
H2 H 0.726432 0.341615 0.288389 0.056 Uiso 1 1 d R . . . .
N4 N 0.7687(3) 0.4350(3) 0.38947(11) 0.0411(7) Uani 1 1 d . . . . .
N18 N 0.9557(4) 0.0882(3) 0.26137(13) 0.0561(9) Uani 1 1 d . . . . .
C1 C 0.8595(4) 0.2142(4) 0.32634(14) 0.0451(9) Uani 1 1 d . . . . .
C3 C 0.6892(4) 0.4141(3) 0.35009(14) 0.0440(8) Uani 1 1 d . . . . .
H3 H 0.614300 0.384745 0.366247 0.053 Uiso 1 1 calc R . . . .
C5 C 0.9214(4) 0.4031(3) 0.38012(14) 0.0428(8) Uani 1 1 d . . . . .
C6 C 0.9974(4) 0.4833(4) 0.37284(15) 0.0483(9) Uani 1 1 d . . . . .
C7 C 1.1448(4) 0.4246(4) 0.36152(18) 0.0571(11) Uani 1 1 d . . . . .
C9 C 1.0056(4) 0.2907(3) 0.37384(14) 0.0448(9) Uani 1 1 d . . . . .
C10 C 0.9431(4) 0.1958(3) 0.37529(14) 0.0432(8) Uani 1 1 d . . . . .
H10 H 0.868769 0.210380 0.403391 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8515(4) 0.0513(4) 0.29002(16) 0.0525(10) Uani 1 1 d . . . . .
C12 C 0.8182(6) -0.0451(5) 0.2838(2) 0.0738(14) Uani 1 1 d . . . . .
H12 H 0.865331 -0.093757 0.258462 0.089 Uiso 1 1 calc R . . . .
C13 C 0.7116(7) -0.0666(5) 0.3168(2) 0.0875(17) Uani 1 1 d . . . . .
H13 H 0.686634 -0.130997 0.313429 0.105 Uiso 1 1 calc R . . . .
C14 C 0.6420(6) 0.0044(5) 0.3543(2) 0.0729(14) Uani 1 1 d . . . . .
H14 H 0.569787 -0.011285 0.375647 0.087 Uiso 1 1 calc R . . . .
C15 C 0.6796(4) 0.1003(4) 0.36044(17) 0.0547(10) Uani 1 1 d . . . . .
C16 C 0.7852(4) 0.1258(4) 0.32811(15) 0.0502(9) Uani 1 1 d . . . . .
C17 C 0.9644(4) 0.1836(4) 0.27880(16) 0.0515(10) Uani 1 1 d . . . . .
C21 C 1.0360(6) 0.0391(5) 0.2161(2) 0.0802(15) Uani 1 1 d . . . . .
H21A H 1.088499 0.087499 0.200350 0.120 Uiso 1 1 calc GR . . . .
H21B H 0.970893 0.034766 0.193313 0.120 Uiso 1 1 calc GR . . . .
H21C H 1.101994 -0.037371 0.224448 0.120 Uiso 1 1 calc GR . . . .
C22 C 1.0437(4) 0.0723(3) 0.38643(15) 0.0467(9) Uani 1 1 d . . . . .
C23 C 1.1715(5) 0.0201(4) 0.35836(18) 0.0619(11) Uani 1 1 d . . . . .
H23 H 1.198735 0.060886 0.330104 0.074 Uiso 1 1 calc R . . . .
C24 C 1.2601(5) -0.0937(5) 0.3721(2) 0.0755(14) Uani 1 1 d . . . . .
H24 H 1.346279 -0.127780 0.353350 0.091 Uiso 1 1 calc R . . . .
C25 C 1.2193(6) -0.1541(5) 0.4133(2) 0.0769(15) Uani 1 1 d . . . . .
H25 H 1.278442 -0.229270 0.422630 0.092 Uiso 1 1 calc R . . . .
C26 C 1.0926(5) -0.1053(4) 0.4410(2) 0.0715(13) Uani 1 1 d . . . . .
H26 H 1.064279 -0.147867 0.468370 0.086 Uiso 1 1 calc R . . . .
C27 C 1.0065(5) 0.0074(4) 0.42809(17) 0.0560(10) Uani 1 1 d . . . . .
H27 H 0.921752 0.040870 0.447710 0.067 Uiso 1 1 calc R . . . .
C28 C 1.2415(5) 0.4831(5) 0.3515(2) 0.0799(16) Uani 1 1 d . . . . .
H28 H 1.339179 0.442780 0.345084 0.096 Uiso 1 1 calc R . . . .
C29 C 1.1903(6) 0.6013(5) 0.3512(3) 0.0911(19) Uani 1 1 d . . . . .
H29 H 1.252977 0.642354 0.343110 0.109 Uiso 1 1 calc R . . . .
C30 C 1.0433(5) 0.6617(5) 0.3632(2) 0.0789(15) Uani 1 1 d . . . . .
H30 H 1.011217 0.741856 0.364337 0.095 Uiso 1 1 calc R . . . .
C31 C 0.9476(5) 0.6053(4) 0.37297(18) 0.0583(11) Uani 1 1 d . . . . .
H31 H 0.850420 0.646582 0.379690 0.070 Uiso 1 1 calc R . . . .
C35 C 0.6194(4) 0.5297(4) 0.32050(15) 0.0515(10) Uani 1 1 d . . . . .
C39 C 0.7038(4) 0.5679(4) 0.46809(14) 0.0480(9) Uani 1 1 d . . . . .
C40 C 0.8109(4) 0.5671(4) 0.49623(16) 0.0574(11) Uani 1 1 d . . . . .
H40 H 0.878446 0.496951 0.507177 0.069 Uiso 1 1 calc R . . . .
C41 C 0.8181(5) 0.6696(4) 0.50816(18) 0.0633(12) Uani 1 1 d . . . . .
H41 H 0.892685 0.668078 0.526370 0.076 Uiso 1 1 calc R . . . .
C42 C 0.7161(5) 0.7763(4) 0.49361(17) 0.0560(10) Uani 1 1 d . . . . .
C43 C 0.6060(5) 0.7744(4) 0.46703(17) 0.0575(10) Uani 1 1 d . . . . .
H43 H 0.535627 0.844214 0.457395 0.069 Uiso 1 1 calc R . . . .
C44 C 0.5982(4) 0.6727(4) 0.45459(16) 0.0545(10) Uani 1 1 d . . . . .
H44 H 0.522443 0.673607 0.437143 0.065 Uiso 1 1 calc R . . . .
C45 C 0.7236(6) 0.8883(5) 0.5066(2) 0.0775(14) Uani 1 1 d . . . . .
H45A H 0.699701 0.944934 0.478411 0.116 Uiso 1 1 calc GR . . . .
H45B H 0.819082 0.876404 0.514904 0.116 Uiso 1 1 calc GR . . . .
H45C H 0.656675 0.915499 0.534989 0.116 Uiso 1 1 calc GR . . . .
Br64 Br 0.69264(5) 0.46502(5) 0.15837(2) 0.07524(19) Uani 1 1 d . . . . .
S53 S 0.14010(11) 0.88007(11) 0.07810(4) 0.0599(3) Uani 1 1 d . . . . .
S77 S 0.65839(10) 0.77303(10) 0.10369(4) 0.0516(3) Uani 1 1 d . . . . .
F81 F 0.4990(3) 0.7848(2) 0.27580(10) 0.0735(7) Uani 1 1 d . . . . .
F82 F 0.3838(4) 0.9275(2) 0.22754(12) 0.0833(9) Uani 1 1 d . . . . .
F83 F 0.6117(4) 0.8631(3) 0.21981(12) 0.0945(10) Uani 1 1 d . . . . .
O65 O 0.0809(3) 0.7609(3) 0.19692(12) 0.0637(8) Uani 1 1 d . . . . .
O78 O 0.7668(3) 0.7016(3) 0.13587(13) 0.0656(8) Uani 1 1 d . . . . .
O79 O 0.6386(3) 0.7304(3) 0.05910(12) 0.0661(8) Uani 1 1 d . . . . .
N47 N 0.3698(3) 0.7179(3) 0.20410(12) 0.0493(8) Uani 1 1 d . . . . .
H47 H 0.364315 0.697248 0.235768 0.059 Uiso 1 1 d R . . . .
N49 N 0.5045(3) 0.8075(3) 0.13992(12) 0.0456(7) Uani 1 1 d . . . . .
N63 N 0.1509(4) 0.5631(3) 0.21118(14) 0.0581(9) Uani 1 1 d . . . . .
C46 C 0.3315(4) 0.6396(4) 0.17653(15) 0.0462(9) Uani 1 1 d . . . . .
C48 C 0.4973(4) 0.7483(3) 0.19098(14) 0.0452(9) Uani 1 1 d . . . . .
H48 H 0.582432 0.677945 0.194052 0.054 Uiso 1 1 calc R . . . .
C50 C 0.3715(4) 0.8619(4) 0.11660(14) 0.0461(9) Uani 1 1 d . . . . .
C51 C 0.3030(4) 0.9847(4) 0.10575(16) 0.0529(10) Uani 1 1 d . . . . .
C52 C 0.1755(5) 1.0058(4) 0.08278(18) 0.0605(11) Uani 1 1 d . . . . .
C54 C 0.2971(4) 0.7959(3) 0.10501(14) 0.0449(8) Uani 1 1 d . . . . .
C55 C 0.3451(4) 0.6665(4) 0.11760(14) 0.0445(9) Uani 1 1 d . . . . .
H55 H 0.448267 0.637189 0.107513 0.053 Uiso 1 1 calc R . . . .
C56 C 0.2823(5) 0.4691(4) 0.20888(16) 0.0564(10) Uani 1 1 d . . . . .
C57 C 0.3010(7) 0.3543(5) 0.2231(2) 0.0815(15) Uani 1 1 d . . . . .
H57 H 0.223362 0.330657 0.234549 0.098 Uiso 1 1 calc R . . . .
C58 C 0.4416(7) 0.2745(5) 0.2196(2) 0.0913(17) Uani 1 1 d . . . . .
H58 H 0.458668 0.196670 0.230087 0.110 Uiso 1 1 calc R . . . .
C59 C 0.5544(6) 0.3099(5) 0.2010(2) 0.0797(15) Uani 1 1 d . . . . .
H59 H 0.646998 0.255766 0.198605 0.096 Uiso 1 1 calc R . . . .
C60 C 0.5316(5) 0.4262(4) 0.18573(17) 0.0566(10) Uani 1 1 d . . . . .
C61 C 0.3945(5) 0.5084(4) 0.19048(15) 0.0516(10) Uani 1 1 d . . . . .
C62 C 0.1706(4) 0.6643(4) 0.19570(16) 0.0531(10) Uani 1 1 d . . . . .
C66 C 0.0116(5) 0.5536(5) 0.2293(2) 0.0793(15) Uani 1 1 d . . . . .
H66A H 0.014445 0.521961 0.263695 0.119 Uiso 1 1 calc GR . . . .
H66B H -0.009694 0.503291 0.209093 0.119 Uiso 1 1 calc GR . . . .
H66C H -0.061451 0.629099 0.226959 0.119 Uiso 1 1 calc GR . . . .
C67 C 0.2785(4) 0.6027(4) 0.08819(14) 0.0462(9) Uani 1 1 d . . . . .
C68 C 0.1315(4) 0.6256(4) 0.08901(17) 0.0597(11) Uani 1 1 d . . . . .
H68 H 0.068240 0.680971 0.109320 0.072 Uiso 1 1 calc R . . . .
C69 C 0.0787(5) 0.5671(5) 0.0600(2) 0.0703(13) Uani 1 1 d . . . . .
H69 H -0.019911 0.583435 0.060842 0.084 Uiso 1 1 calc R . . . .
C70 C 0.1696(5) 0.4854(5) 0.03011(19) 0.0685(13) Uani 1 1 d . . . . .
H70 H 0.133016 0.446999 0.010351 0.082 Uiso 1 1 calc R . . . .
C71 C 0.3159(5) 0.4599(4) 0.02920(18) 0.0641(12) Uani 1 1 d . . . . .
H71 H 0.378228 0.403235 0.009294 0.077 Uiso 1 1 calc R . . . .
C72 C 0.3696(4) 0.5185(4) 0.05779(16) 0.0532(10) Uani 1 1 d . . . . .
H72 H 0.468411 0.501451 0.056738 0.064 Uiso 1 1 calc R . . . .
C73 C 0.3396(5) 1.0786(4) 0.1150(2) 0.0660(12) Uani 1 1 d . . . . .
H73 H 0.422696 1.066579 0.130586 0.079 Uiso 1 1 calc R . . . .
C74 C 0.2519(6) 1.1898(5) 0.1008(3) 0.0863(17) Uani 1 1 d . . . . .
H74 H 0.276486 1.252533 0.107271 0.104 Uiso 1 1 calc R . . . .
C75 C 0.1284(6) 1.2100(5) 0.0772(3) 0.097(2) Uani 1 1 d . . . . .
H75 H 0.072025 1.285872 0.067558 0.117 Uiso 1 1 calc R . . . .
C76 C 0.0877(5) 1.1196(5) 0.0678(2) 0.0830(16) Uani 1 1 d . . . . .
H76 H 0.004513 1.133147 0.051912 0.100 Uiso 1 1 calc R . . . .
C80 C 0.4974(5) 0.8305(4) 0.22848(16) 0.0559(10) Uani 1 1 d . . . . .
C84 C 0.6857(4) 0.9059(4) 0.08713(15) 0.0504(9) Uani 1 1 d . . . . .
C85 C 0.7446(5) 0.9517(4) 0.11936(18) 0.0598(11) Uani 1 1 d . . . . .
H85 H 0.780016 0.908858 0.148802 0.072 Uiso 1 1 calc R . . . .
C86 C 0.7511(5) 1.0606(4) 0.10806(19) 0.0642(12) Uani 1 1 d . . . . .
H86 H 0.791951 1.090878 0.129979 0.077 Uiso 1 1 calc R . . . .
C87 C 0.6978(4) 1.1276(4) 0.06429(19) 0.0598(11) Uani 1 1 d . . . . .
C88 C 0.6448(5) 1.0783(5) 0.03167(19) 0.0647(12) Uani 1 1 d . . . . .
H88 H 0.611621 1.120300 0.001806 0.078 Uiso 1 1 calc R . . . .
C89 C 0.6394(5) 0.9673(4) 0.04210(17) 0.0602(11) Uani 1 1 d . . . . .
H89 H 0.605029 0.934505 0.019164 0.072 Uiso 1 1 calc R . . . .
C90 C 0.6971(6) 1.2498(5) 0.0540(2) 0.0836(16) Uani 1 1 d . . . . .
H90A H 0.740414 1.259333 0.020736 0.125 Uiso 1 1 calc GR . . . .
H90B H 0.750510 1.265350 0.078142 0.125 Uiso 1 1 calc GR . . . .
H90C H 0.599830 1.302920 0.056516 0.125 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br19 C15 1.890(5) . ?
S8 C7 1.736(5) . ?
S8 C9 1.731(4) . ?
S32 O1 1.428(3) . ?
S32 O2 1.426(3) . ?
S32 N4 1.671(3) . ?
S32 C39 1.752(4) . ?
F36 C35 1.341(5) . ?
F37 C35 1.323(4) . ?
F38 C35 1.327(5) . ?
O20 C17 1.210(5) . ?
N2 H2 0.8598 . ?
N2 C1 1.469(5) . ?
N2 C3 1.441(5) . ?
N4 C3 1.488(4) . ?
N4 C5 1.432(4) . ?
N18 C11 1.397(6) . ?
N18 C17 1.351(5) . ?
N18 C21 1.446(6) . ?
C1 C10 1.588(5) . ?
C1 C16 1.517(5) . ?
C1 C17 1.547(6) . ?
C3 H3 0.9800 . ?
C3 C35 1.522(6) . ?
C5 C6 1.431(5) . ?
C5 C9 1.363(5) . ?
C6 C7 1.406(6) . ?
C6 C31 1.410(6) . ?
C7 C28 1.384(6) . ?
C9 C10 1.505(5) . ?
C10 H10 0.9800 . ?
C10 C22 1.518(5) . ?
C11 C12 1.377(6) . ?
C11 C16 1.400(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 C16 1.387(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.385(6) . ?
C22 C27 1.393(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.365(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.409(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.354(6) . ?
C31 H31 0.9300 . ?
C39 C40 1.374(5) . ?
C39 C44 1.390(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(7) . ?
C42 C43 1.384(6) . ?
C42 C45 1.493(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.367(6) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
Br64 C60 1.883(5) . ?
S53 C52 1.730(5) . ?
S53 C54 1.729(4) . ?
S77 O78 1.434(3) . ?
S77 O79 1.422(3) . ?
S77 N49 1.667(3) . ?
S77 C84 1.757(4) . ?
F81 C80 1.329(5) . ?
F82 C80 1.326(5) . ?
F83 C80 1.327(5) . ?
O65 C62 1.213(5) . ?
N47 H47 0.8602 . ?
N47 C46 1.456(5) . ?
N47 C48 1.445(5) . ?
N49 C48 1.484(5) . ?
N49 C50 1.437(5) . ?
N63 C56 1.412(6) . ?
N63 C62 1.344(6) . ?
N63 C66 1.460(5) . ?
C46 C55 1.579(5) . ?
C46 C61 1.534(6) . ?
C46 C62 1.561(5) . ?
C48 H48 0.9800 . ?
C48 C80 1.511(6) . ?
C50 C51 1.436(6) . ?
C50 C54 1.361(5) . ?
C51 C52 1.406(6) . ?
C51 C73 1.387(7) . ?
C52 C76 1.409(7) . ?
C54 C55 1.506(6) . ?
C55 H55 0.9800 . ?
C55 C67 1.523(5) . ?
C56 C57 1.377(7) . ?
C56 C61 1.391(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.401(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.370(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(7) . ?
C60 C61 1.388(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.390(5) . ?
C67 C72 1.389(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.379(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.362(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.378(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.377(6) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.379(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.381(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.373(9) . ?
C76 H76 0.9300 . ?
C84 C85 1.370(6) . ?
C84 C89 1.385(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.367(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.398(7) . ?
C87 C88 1.369(7) . ?
C87 C90 1.500(7) . ?
C88 H88 0.9300 . ?
C88 C89 1.386(7) . ?
C89 H89 0.9300 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S8 C7 91.51(19) . . ?
O1 S32 N4 104.70(16) . . ?
O1 S32 C39 109.67(18) . . ?
O2 S32 O1 120.5(2) . . ?
O2 S32 N4 109.03(17) . . ?
O2 S32 C39 107.53(18) . . ?
N4 S32 C39 104.20(17) . . ?
C1 N2 H2 109.5 . . ?
C3 N2 H2 109.7 . . ?
C3 N2 C1 123.0(3) . . ?
C3 N4 S32 119.1(2) . . ?
C5 N4 S32 118.5(2) . . ?
C5 N4 C3 117.3(3) . . ?
C11 N18 C21 125.5(4) . . ?
C17 N18 C11 111.2(3) . . ?
C17 N18 C21 123.0(4) . . ?
N2 C1 C10 112.9(3) . . ?
N2 C1 C16 118.0(3) . . ?
N2 C1 C17 101.5(3) . . ?
C16 C1 C10 110.5(3) . . ?
C16 C1 C17 101.3(3) . . ?
C17 C1 C10 111.5(3) . . ?
N2 C3 N4 115.6(3) . . ?
N2 C3 H3 109.2 . . ?
N2 C3 C35 105.5(3) . . ?
N4 C3 H3 109.2 . . ?
N4 C3 C35 107.8(3) . . ?
C35 C3 H3 109.2 . . ?
C6 C5 N4 124.8(3) . . ?
C9 C5 N4 120.8(3) . . ?
C9 C5 C6 114.3(3) . . ?
C7 C6 C5 110.4(4) . . ?
C7 C6 C31 118.6(4) . . ?
C31 C6 C5 131.0(4) . . ?
C6 C7 S8 112.0(3) . . ?
C28 C7 S8 126.2(4) . . ?
C28 C7 C6 121.8(4) . . ?
C5 C9 S8 111.7(3) . . ?
C5 C9 C10 122.0(3) . . ?
C10 C9 S8 126.2(3) . . ?
C1 C10 H10 105.4 . . ?
C9 C10 C1 108.7(3) . . ?
C9 C10 H10 105.4 . . ?
C9 C10 C22 116.7(3) . . ?
C22 C10 C1 114.2(3) . . ?
C22 C10 H10 105.4 . . ?
N18 C11 C16 110.1(4) . . ?
C12 C11 N18 126.5(4) . . ?
C12 C11 C16 123.3(4) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.2(5) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(5) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 Br19 117.4(3) . . ?
C16 C15 Br19 122.2(3) . . ?
C16 C15 C14 120.4(4) . . ?
C11 C16 C1 108.2(3) . . ?
C15 C16 C1 134.2(4) . . ?
C15 C16 C11 117.3(4) . . ?
O20 C17 N18 126.2(4) . . ?
O20 C17 C1 124.9(4) . . ?
N18 C17 C1 108.9(4) . . ?
N18 C21 H21A 109.5 . . ?
N18 C21 H21B 109.5 . . ?
N18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C10 124.4(4) . . ?
C23 C22 C27 117.6(4) . . ?
C27 C22 C10 117.9(4) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(5) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C7 C28 H28 120.8 . . ?
C29 C28 C7 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C6 C31 H31 120.4 . . ?
C30 C31 C6 119.1(4) . . ?
C30 C31 H31 120.4 . . ?
F36 C35 C3 111.5(3) . . ?
F37 C35 F36 107.0(3) . . ?
F37 C35 F38 106.6(3) . . ?
F37 C35 C3 112.4(4) . . ?
F38 C35 F36 107.3(4) . . ?
F38 C35 C3 111.7(3) . . ?
C40 C39 S32 120.9(3) . . ?
C40 C39 C44 119.5(4) . . ?
C44 C39 S32 119.5(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.5(4) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C45 121.6(4) . . ?
C43 C42 C41 117.3(4) . . ?
C43 C42 C45 121.0(4) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.7(4) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C54 S53 C52 91.4(2) . . ?
O78 S77 N49 105.58(18) . . ?
O78 S77 C84 108.82(18) . . ?
O79 S77 O78 120.0(2) . . ?
O79 S77 N49 108.65(17) . . ?
O79 S77 C84 108.2(2) . . ?
N49 S77 C84 104.51(18) . . ?
C46 N47 H47 109.3 . . ?
C48 N47 H47 109.4 . . ?
C48 N47 C46 123.4(3) . . ?
C48 N49 S77 120.5(3) . . ?
C50 N49 S77 118.9(3) . . ?
C50 N49 C48 117.1(3) . . ?
C56 N63 C66 125.0(4) . . ?
C62 N63 C56 111.2(3) . . ?
C62 N63 C66 123.9(4) . . ?
N47 C46 C55 113.4(3) . . ?
N47 C46 C61 118.9(3) . . ?
N47 C46 C62 102.1(3) . . ?
C61 C46 C55 110.5(3) . . ?
C61 C46 C62 100.5(3) . . ?
C62 C46 C55 110.0(3) . . ?
N47 C48 N49 114.7(3) . . ?
N47 C48 H48 109.2 . . ?
N47 C48 C80 106.9(3) . . ?
N49 C48 H48 109.2 . . ?
N49 C48 C80 107.6(3) . . ?
C80 C48 H48 109.2 . . ?
C51 C50 N49 125.4(3) . . ?
C54 C50 N49 119.9(4) . . ?
C54 C50 C51 114.7(3) . . ?
C52 C51 C50 109.5(4) . . ?
C73 C51 C50 131.7(4) . . ?
C73 C51 C52 118.8(4) . . ?
C51 C52 S53 112.7(3) . . ?
C51 C52 C76 121.1(5) . . ?
C76 C52 S53 126.1(4) . . ?
C50 C54 S53 111.7(3) . . ?
C50 C54 C55 122.6(3) . . ?
C55 C54 S53 125.7(3) . . ?
C46 C55 H55 105.6 . . ?
C54 C55 C46 109.6(3) . . ?
C54 C55 H55 105.6 . . ?
C54 C55 C67 114.8(3) . . ?
C67 C55 C46 114.6(3) . . ?
C67 C55 H55 105.6 . . ?
C57 C56 N63 126.2(4) . . ?
C57 C56 C61 123.5(5) . . ?
C61 C56 N63 110.3(4) . . ?
C56 C57 H57 121.4 . . ?
C56 C57 C58 117.3(5) . . ?
C58 C57 H57 121.4 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.7(6) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(5) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 Br64 117.3(4) . . ?
C61 C60 Br64 122.5(3) . . ?
C61 C60 C59 120.2(5) . . ?
C56 C61 C46 108.5(4) . . ?
C60 C61 C46 133.8(4) . . ?
C60 C61 C56 117.6(4) . . ?
O65 C62 N63 126.9(4) . . ?
O65 C62 C46 123.9(4) . . ?
N63 C62 C46 109.2(4) . . ?
N63 C66 H66A 109.5 . . ?
N63 C66 H66B 109.5 . . ?
N63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C55 123.8(4) . . ?
C72 C67 C55 118.2(3) . . ?
C72 C67 C68 118.0(4) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(4) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.6(4) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.9(4) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 119.5 . . ?
C71 C72 C67 121.0(4) . . ?
C71 C72 H72 119.5 . . ?
C51 C73 H73 120.2 . . ?
C74 C73 C51 119.7(5) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.3(5) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.9(5) . . ?
C76 C75 H75 119.6 . . ?
C52 C76 H76 120.9 . . ?
C75 C76 C52 118.2(5) . . ?
C75 C76 H76 120.9 . . ?
F81 C80 C48 113.3(4) . . ?
F82 C80 F81 105.8(4) . . ?
F82 C80 F83 106.2(4) . . ?
F82 C80 C48 113.2(3) . . ?
F83 C80 F81 106.2(3) . . ?
F83 C80 C48 111.6(4) . . ?
C85 C84 S77 120.8(3) . . ?
C85 C84 C89 120.2(4) . . ?
C89 C84 S77 119.0(3) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.7(4) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 119.3 . . ?
C85 C86 C87 121.5(4) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 C90 120.9(4) . . ?
C88 C87 C86 117.7(4) . . ?
C88 C87 C90 121.4(5) . . ?
C87 C88 H88 119.2 . . ?
C87 C88 C89 121.6(4) . . ?
C89 C88 H88 119.2 . . ?
C84 C89 C88 119.1(4) . . ?
C84 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

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
Br19 C15 C16 C1 5.8(7) . . . . ?
Br19 C15 C16 C11 179.3(3) . . . . ?
S8 C7 C28 C29 176.3(5) . . . . ?
S8 C9 C10 C1 -105.3(3) . . . . ?
S8 C9 C10 C22 25.6(5) . . . . ?
S32 N4 C3 N2 -138.3(3) . . . . ?
S32 N4 C3 C35 104.0(3) . . . . ?
S32 N4 C5 C6 -91.7(4) . . . . ?
S32 N4 C5 C9 93.2(4) . . . . ?
S32 C39 C40 C41 176.1(4) . . . . ?
S32 C39 C44 C43 -176.6(3) . . . . ?
O1 S32 N4 C3 -14.2(3) . . . . ?
O1 S32 N4 C5 -168.1(3) . . . . ?
O1 S32 C39 C40 148.6(4) . . . . ?
O1 S32 C39 C44 -31.3(4) . . . . ?
O2 S32 N4 C3 116.1(3) . . . . ?
O2 S32 N4 C5 -37.9(3) . . . . ?
O2 S32 C39 C40 15.9(4) . . . . ?
O2 S32 C39 C44 -164.0(3) . . . . ?
N2 C1 C10 C9 -41.1(4) . . . . ?
N2 C1 C10 C22 -173.4(3) . . . . ?
N2 C1 C16 C11 114.9(4) . . . . ?
N2 C1 C16 C15 -71.1(6) . . . . ?
N2 C1 C17 O20 50.9(5) . . . . ?
N2 C1 C17 N18 -126.8(3) . . . . ?
N2 C3 C35 F36 -56.5(4) . . . . ?
N2 C3 C35 F37 63.7(4) . . . . ?
N2 C3 C35 F38 -176.6(3) . . . . ?
N4 S32 C39 C40 -99.8(4) . . . . ?
N4 S32 C39 C44 80.3(4) . . . . ?
N4 C3 C35 F36 67.6(4) . . . . ?
N4 C3 C35 F37 -172.3(3) . . . . ?
N4 C3 C35 F38 -52.5(4) . . . . ?
N4 C5 C6 C7 -176.4(4) . . . . ?
N4 C5 C6 C31 0.2(7) . . . . ?
N4 C5 C9 S8 177.4(3) . . . . ?
N4 C5 C9 C10 1.3(5) . . . . ?
N18 C11 C12 C13 179.4(5) . . . . ?
N18 C11 C16 C1 -4.1(5) . . . . ?
N18 C11 C16 C15 -179.3(4) . . . . ?
C1 N2 C3 N4 62.4(4) . . . . ?
C1 N2 C3 C35 -178.6(3) . . . . ?
C1 C10 C22 C23 71.0(5) . . . . ?
C1 C10 C22 C27 -110.1(4) . . . . ?
C3 N2 C1 C10 -43.7(4) . . . . ?
C3 N2 C1 C16 87.3(4) . . . . ?
C3 N2 C1 C17 -163.2(3) . . . . ?
C3 N4 C5 C6 113.9(4) . . . . ?
C3 N4 C5 C9 -61.2(5) . . . . ?
C5 N4 C3 N2 16.0(5) . . . . ?
C5 N4 C3 C35 -101.8(4) . . . . ?
C5 C6 C7 S8 -0.2(5) . . . . ?
C5 C6 C7 C28 178.3(5) . . . . ?
C5 C6 C31 C30 -177.6(5) . . . . ?
C5 C9 C10 C1 70.2(5) . . . . ?
C5 C9 C10 C22 -158.9(4) . . . . ?
C6 C5 C9 S8 1.8(4) . . . . ?
C6 C5 C9 C10 -174.3(3) . . . . ?
C6 C7 C28 C29 -2.0(8) . . . . ?
C7 S8 C9 C5 -1.6(3) . . . . ?
C7 S8 C9 C10 174.3(4) . . . . ?
C7 C6 C31 C30 -1.2(7) . . . . ?
C7 C28 C29 C30 2.9(10) . . . . ?
C9 S8 C7 C6 1.0(3) . . . . ?
C9 S8 C7 C28 -177.4(5) . . . . ?
C9 C5 C6 C7 -1.0(5) . . . . ?
C9 C5 C6 C31 175.6(4) . . . . ?
C9 C10 C22 C23 -57.4(5) . . . . ?
C9 C10 C22 C27 121.6(4) . . . . ?
C10 C1 C16 C11 -113.0(4) . . . . ?
C10 C1 C16 C15 60.9(6) . . . . ?
C10 C1 C17 O20 -69.5(5) . . . . ?
C10 C1 C17 N18 112.7(4) . . . . ?
C10 C22 C23 C24 178.3(4) . . . . ?
C10 C22 C27 C26 -179.7(4) . . . . ?
C11 N18 C17 O20 -174.9(4) . . . . ?
C11 N18 C17 C1 2.7(5) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C12 C11 C16 C1 174.4(4) . . . . ?
C12 C11 C16 C15 -0.8(6) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 Br19 -178.5(4) . . . . ?
C13 C14 C15 C16 1.4(8) . . . . ?
C14 C15 C16 C1 -174.1(4) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
C16 C1 C10 C9 -175.7(3) . . . . ?
C16 C1 C10 C22 52.0(4) . . . . ?
C16 C1 C17 O20 172.9(4) . . . . ?
C16 C1 C17 N18 -4.9(4) . . . . ?
C16 C11 C12 C13 1.1(8) . . . . ?
C17 N18 C11 C12 -177.6(4) . . . . ?
C17 N18 C11 C16 0.9(5) . . . . ?
C17 C1 C10 C9 72.4(4) . . . . ?
C17 C1 C10 C22 -59.9(4) . . . . ?
C17 C1 C16 C11 5.3(4) . . . . ?
C17 C1 C16 C15 179.3(5) . . . . ?
C21 N18 C11 C12 7.8(7) . . . . ?
C21 N18 C11 C16 -173.8(4) . . . . ?
C21 N18 C17 O20 -0.2(7) . . . . ?
C21 N18 C17 C1 177.5(4) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C22 C27 C26 -0.6(6) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C24 C25 C26 C27 -1.9(8) . . . . ?
C25 C26 C27 C22 1.9(7) . . . . ?
C27 C22 C23 C24 -0.7(6) . . . . ?
C28 C29 C30 C31 -3.0(10) . . . . ?
C29 C30 C31 C6 2.1(9) . . . . ?
C31 C6 C7 S8 -177.3(3) . . . . ?
C31 C6 C7 C28 1.2(7) . . . . ?
C39 S32 N4 C3 -129.4(3) . . . . ?
C39 S32 N4 C5 76.7(3) . . . . ?
C39 C40 C41 C42 1.9(7) . . . . ?
C40 C39 C44 C43 3.5(7) . . . . ?
C40 C41 C42 C43 0.7(7) . . . . ?
C40 C41 C42 C45 179.9(5) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C42 C43 C44 C39 -0.9(7) . . . . ?
C44 C39 C40 C41 -4.0(7) . . . . ?
C45 C42 C43 C44 179.6(5) . . . . ?
Br64 C60 C61 C46 1.4(7) . . . . ?
Br64 C60 C61 C56 176.9(3) . . . . ?
S53 C52 C76 C75 176.0(5) . . . . ?
S53 C54 C55 C46 -108.5(3) . . . . ?
S53 C54 C55 C67 22.3(5) . . . . ?
S77 N49 C48 N47 -138.4(3) . . . . ?
S77 N49 C48 C80 102.8(3) . . . . ?
S77 N49 C50 C51 -88.2(4) . . . . ?
S77 N49 C50 C54 94.8(4) . . . . ?
S77 C84 C85 C86 -173.2(4) . . . . ?
S77 C84 C89 C88 172.3(3) . . . . ?
O78 S77 N49 C48 -10.9(3) . . . . ?
O78 S77 N49 C50 -169.2(3) . . . . ?
O78 S77 C84 C85 -30.7(4) . . . . ?
O78 S77 C84 C89 153.0(3) . . . . ?
O79 S77 N49 C48 119.1(3) . . . . ?
O79 S77 N49 C50 -39.2(3) . . . . ?
O79 S77 C84 C85 -162.6(3) . . . . ?
O79 S77 C84 C89 21.0(4) . . . . ?
N47 C46 C55 C54 -37.7(4) . . . . ?
N47 C46 C55 C67 -168.5(3) . . . . ?
N47 C46 C61 C56 115.7(4) . . . . ?
N47 C46 C61 C60 -68.6(6) . . . . ?
N47 C46 C62 O65 49.6(5) . . . . ?
N47 C46 C62 N63 -128.9(4) . . . . ?
N47 C48 C80 F81 59.7(4) . . . . ?
N47 C48 C80 F82 -60.8(5) . . . . ?
N47 C48 C80 F83 179.5(4) . . . . ?
N49 S77 C84 C85 81.8(4) . . . . ?
N49 S77 C84 C89 -94.6(4) . . . . ?
N49 C48 C80 F81 -176.6(3) . . . . ?
N49 C48 C80 F82 62.9(4) . . . . ?
N49 C48 C80 F83 -56.8(4) . . . . ?
N49 C50 C51 C52 179.8(4) . . . . ?
N49 C50 C51 C73 -1.9(7) . . . . ?
N49 C50 C54 S53 179.2(3) . . . . ?
N49 C50 C54 C55 2.6(6) . . . . ?
N63 C56 C57 C58 -177.6(5) . . . . ?
N63 C56 C61 C46 -3.3(5) . . . . ?
N63 C56 C61 C60 -179.8(4) . . . . ?
C46 N47 C48 N49 60.9(5) . . . . ?
C46 N47 C48 C80 -180.0(3) . . . . ?
C46 C55 C67 C68 69.0(5) . . . . ?
C46 C55 C67 C72 -112.6(4) . . . . ?
C48 N47 C46 C55 -46.5(5) . . . . ?
C48 N47 C46 C61 85.9(5) . . . . ?
C48 N47 C46 C62 -164.7(4) . . . . ?
C48 N49 C50 C51 112.8(4) . . . . ?
C48 N49 C50 C54 -64.2(5) . . . . ?
C50 N49 C48 N47 20.2(5) . . . . ?
C50 N49 C48 C80 -98.6(4) . . . . ?
C50 C51 C52 S53 2.8(5) . . . . ?
C50 C51 C52 C76 -179.4(4) . . . . ?
C50 C51 C73 C74 -179.2(5) . . . . ?
C50 C54 C55 C46 67.6(4) . . . . ?
C50 C54 C55 C67 -161.6(4) . . . . ?
C51 C50 C54 S53 1.9(5) . . . . ?
C51 C50 C54 C55 -174.7(3) . . . . ?
C51 C52 C76 C75 -1.4(8) . . . . ?
C51 C73 C74 C75 -0.5(9) . . . . ?
C52 S53 C54 C50 -0.2(3) . . . . ?
C52 S53 C54 C55 176.3(4) . . . . ?
C52 C51 C73 C74 -1.0(7) . . . . ?
C54 S53 C52 C51 -1.6(4) . . . . ?
C54 S53 C52 C76 -179.2(5) . . . . ?
C54 C50 C51 C52 -3.0(5) . . . . ?
C54 C50 C51 C73 175.3(5) . . . . ?
C54 C55 C67 C68 -59.2(5) . . . . ?
C54 C55 C67 C72 119.2(4) . . . . ?
C55 C46 C61 C56 -110.7(4) . . . . ?
C55 C46 C61 C60 65.1(5) . . . . ?
C55 C46 C62 O65 -71.0(5) . . . . ?
C55 C46 C62 N63 110.5(4) . . . . ?
C55 C67 C68 C69 177.7(5) . . . . ?
C55 C67 C72 C71 -178.2(4) . . . . ?
C56 N63 C62 O65 -173.9(4) . . . . ?
C56 N63 C62 C46 4.6(5) . . . . ?
C56 C57 C58 C59 -2.3(9) . . . . ?
C57 C56 C61 C46 177.5(4) . . . . ?
C57 C56 C61 C60 0.9(7) . . . . ?
C57 C58 C59 C60 0.8(10) . . . . ?
C58 C59 C60 Br64 -177.7(5) . . . . ?
C58 C59 C60 C61 1.8(8) . . . . ?
C59 C60 C61 C46 -178.0(5) . . . . ?
C59 C60 C61 C56 -2.6(6) . . . . ?
C61 C46 C55 C54 -174.1(3) . . . . ?
C61 C46 C55 C67 55.1(4) . . . . ?
C61 C46 C62 O65 172.5(4) . . . . ?
C61 C46 C62 N63 -6.0(4) . . . . ?
C61 C56 C57 C58 1.5(8) . . . . ?
C62 N63 C56 C57 178.4(5) . . . . ?
C62 N63 C56 C61 -0.9(5) . . . . ?
C62 C46 C55 C54 75.9(4) . . . . ?
C62 C46 C55 C67 -55.0(4) . . . . ?
C62 C46 C61 C56 5.5(4) . . . . ?
C62 C46 C61 C60 -178.8(4) . . . . ?
C66 N63 C56 C57 0.0(7) . . . . ?
C66 N63 C56 C61 -179.2(4) . . . . ?
C66 N63 C62 O65 4.4(7) . . . . ?
C66 N63 C62 C46 -177.1(4) . . . . ?
C67 C68 C69 C70 0.2(8) . . . . ?
C68 C67 C72 C71 0.3(7) . . . . ?
C68 C69 C70 C71 0.8(9) . . . . ?
C69 C70 C71 C72 -1.2(8) . . . . ?
C70 C71 C72 C67 0.7(7) . . . . ?
C72 C67 C68 C69 -0.7(7) . . . . ?
C73 C51 C52 S53 -175.8(4) . . . . ?
C73 C51 C52 C76 2.0(7) . . . . ?
C73 C74 C75 C76 1.0(10) . . . . ?
C74 C75 C76 C52 -0.1(10) . . . . ?
C84 S77 N49 C48 -125.6(3) . . . . ?
C84 S77 N49 C50 76.1(3) . . . . ?
C84 C85 C86 C87 0.5(7) . . . . ?
C85 C84 C89 C88 -4.1(6) . . . . ?
C85 C86 C87 C88 -3.1(7) . . . . ?
C85 C86 C87 C90 176.0(5) . . . . ?
C86 C87 C88 C89 2.0(7) . . . . ?
C87 C88 C89 C84 1.5(7) . . . . ?
C89 C84 C85 C86 3.2(7) . . . . ?
C90 C87 C88 C89 -177.1(5) . . . . ?

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

data_exp_9
_database_code_depnum_ccdc_archive 'CCDC 2047914'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_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        1
_chemical_formula_moiety         'C33 H25 F3 N3 O3 S2'
_chemical_formula_sum            'C33 H25 F3 N3 O3 S2'
_chemical_formula_weight         632.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.6708(2)
_cell_length_b                   11.2012(2)
_cell_length_c                   13.5189(2)
_cell_angle_alpha                72.0460(10)
_cell_angle_beta                 81.0890(10)
_cell_angle_gamma                79.8810(10)
_cell_volume                     1504.48(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9790
_cell_measurement_theta_min      3.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13816
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  84.00   0.50    0.50    --   40.90  62.00   3.00   66
  2  ω     92.00 125.00   0.50    0.50    --   40.90  62.00   3.00   66
  3  ω     10.00 120.00   0.50    1.92    --   94.70 -62.00-135.00  220
  4  ω     77.00 143.00   0.50    1.92    --   94.70  62.00   3.00  132
  5  ω    -28.00   7.00   0.50    0.50    --   40.90 -77.00  60.00   70
  6  ω    -26.00  68.00   0.50    0.50    --   40.90 -82.00 -90.00  188
  7  ω    -49.00  15.00   0.50    0.50    --   40.90 -43.00 -30.00  128
  8  ω     14.00  64.00   0.50    0.50    --   40.90 -77.00  60.00  100
  9  ω     20.00  48.00   0.50    0.50    --   40.90 -65.00-150.00   56
 10  ω     19.00  44.00   0.50    0.50    --   40.90  77.00  90.00   50
 11  ω    -48.00   4.00   0.50    0.50    --   40.90 -82.00 -30.00  104
 12  ω     28.00  73.00   0.50    0.50    --   40.90 -43.00 -30.00   90
 13  ω     19.00  61.00   0.50    0.50    --   40.90 -77.00   0.00   84
 14  ω    -45.00 -12.00   0.50    0.50    --   40.90 -77.00   0.00   66
 15  ω    -41.00  15.00   0.50    0.50    --   40.90 -65.00-150.00  112
 16  ω    -48.00  25.00   0.50    0.50    --   40.90 -65.00  90.00  146
 17  ω     30.00  60.00   0.50    0.50    --   40.90 -65.00  90.00   60
 18  ω     66.00  97.00   0.50    0.50    --   40.90  77.00  90.00   62
 19  ω      4.00  30.00   0.50    0.50    --   40.90 -62.00-135.00   52
 20  ω     41.00  67.00   0.50    0.50    --   40.90 -82.00 -30.00   52
 21  ω    -47.00  17.00   0.50    0.50    --   40.90 -82.00 150.00  128
 22  ω     32.00  67.00   0.50    0.50    --   40.90 -82.00 150.00   70
 23  ω     40.00  65.00   0.50    0.50    --   40.90 -77.00 120.00   50
 24  ω     59.00 183.00   0.50    1.92    --   94.70  42.00 -30.00  248
 25  ω     85.00 158.00   0.50    1.92    --   94.70  50.00 -90.00  146
 26  ω     63.00  99.00   0.50    1.92    --   94.70 -82.00 -30.00   72
 27  ω      5.00 104.00   0.50    1.92    --   94.70 -82.00  90.00  198
 28  ω     30.00 121.00   0.50    1.92    --   94.70 -82.00 -90.00  182
 29  ω     68.00 134.00   0.50    1.92    --   94.70  59.00  30.00  132
 30  ω     56.00  82.00   0.50    1.92    --   94.70 -82.00-150.00   52
 31  ω     17.00  42.00   0.50    1.92    --   94.70 -82.00 -30.00   50
 32  ω     65.00  91.00   0.50    1.92    --   94.70  33.00 -60.00   52
 33  ω     24.00  91.00   0.50    1.92    --   94.70 -59.00 150.00  134
 34  ω      6.00  54.00   0.50    1.92    --   94.70 -82.00-150.00   96
 35  ω     41.00  73.00   0.50    1.92    --   94.70 -82.00 120.00   64
 36  ω     30.00 103.00   0.50    1.92    --   94.70 -82.00  30.00  146
 37  ω     93.00 119.00   0.50    1.92    --   94.70 -33.00 -60.00   52
 38  ω     63.00 180.00   0.50    1.92    --   94.70  42.00-120.00  234
 39  ω     65.00 100.00   0.50    1.92    --   94.70 -82.00-180.00   70
 40  ω     21.00  46.00   0.50    1.92    --   94.70 -33.00 -60.00   50
 41  ω    148.00 174.00   0.50    1.92    --   94.70  42.00 150.00   52
 42  ω     66.00 102.00   0.50    1.92    --   94.70  42.00 150.00   72
 43  ω     56.00  95.00   0.50    1.92    --   94.70 -82.00-120.00   78
 44  ω     63.00  98.00   0.50    1.92    --   94.70 -82.00   0.00   70
 45  ω     17.00  94.00   0.50    1.92    --   94.70 -82.00 150.00  154
 46  ω    119.00 184.00   0.50    1.92    --   94.70  33.00 -60.00  130
 47  ω      8.00  57.00   0.50    1.92    --   94.70 -77.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016881000
_diffrn_orient_matrix_UB_12      0.1443229000
_diffrn_orient_matrix_UB_13      -0.0353628000
_diffrn_orient_matrix_UB_21      -0.1169598000
_diffrn_orient_matrix_UB_22      0.0157467000
_diffrn_orient_matrix_UB_23      0.0797174000
_diffrn_orient_matrix_UB_31      0.0898698000
_diffrn_orient_matrix_UB_32      -0.0148281000
_diffrn_orient_matrix_UB_33      0.0831388000
_diffrn_oxdiff_digest_frames     
;
01fba5303a212e5181064fbb5828b7f4be000290363
;
_diffrn_oxdiff_digest_hkl        
;
01ebc717a833f3c04d7f5bded7aec36d49b821
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4562
_reflns_number_total             5162
_reflns_odcompleteness_completeness 96.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.082
_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)+(0.0651P)²+0.2654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C16(H16)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28773(5) 0.53917(5) -0.00729(3) 0.05315(16) Uani 1 1 d . . . . .
S2 S 0.06126(4) 0.46483(4) 0.35780(3) 0.04901(15) Uani 1 1 d . . . . .
F1 F 0.41727(17) 0.09950(16) 0.22529(15) 0.0994(5) Uani 1 1 d . . . . .
F3 F 0.44563(18) 0.02088(14) 0.38570(17) 0.1089(6) Uani 1 1 d . . . . .
F2 F 0.27478(16) 0.00113(13) 0.33175(16) 0.0959(5) Uani 1 1 d . . . . .
O1 O 0.17006(15) 0.62226(16) -0.01305(12) 0.0711(4) Uani 1 1 d . . . . .
O2 O 0.39983(15) 0.58150(16) -0.07289(11) 0.0652(4) Uani 1 1 d . . . . .
O3 O 0.29043(17) 0.18430(17) 0.56872(12) 0.0727(4) Uani 1 1 d . . . . .
N1 N 0.32159(15) 0.49836(15) 0.11294(12) 0.0488(4) Uani 1 1 d . . . . .
H1 H 0.398976 0.485184 0.108646 0.059 Uiso 1 1 d R . . . .
N2 N 0.39654(15) 0.27856(15) 0.33217(12) 0.0481(4) Uani 1 1 d . . . . .
N3 N 0.46492(17) 0.26755(16) 0.58486(13) 0.0553(4) Uani 1 1 d . . . . .
C1 C 0.1993(4) 0.0627(4) -0.0945(3) 0.1229(14) Uani 1 1 d . . . . .
H1A H 0.137454 0.021365 -0.041413 0.184 Uiso 1 1 calc GR . . . .
H1B H 0.278587 0.006724 -0.094270 0.184 Uiso 1 1 calc GR . . . .
H1C H 0.168247 0.084518 -0.161643 0.184 Uiso 1 1 calc GR . . . .
C2 C 0.2210(3) 0.1819(3) -0.07274(19) 0.0832(8) Uani 1 1 d . . . . .
C3 C 0.1293(3) 0.2856(4) -0.0864(2) 0.0873(9) Uani 1 1 d . . . . .
H3 H 0.052488 0.282447 -0.109342 0.105 Uiso 1 1 calc R . . . .
C4 C 0.1475(2) 0.3955(3) -0.06683(19) 0.0756(7) Uani 1 1 d . . . . .
H4 H 0.083772 0.465109 -0.076579 0.091 Uiso 1 1 calc R . . . .
C5 C 0.2624(2) 0.4004(2) -0.03244(14) 0.0572(5) Uani 1 1 d . . . . .
C6 C 0.3557(2) 0.2973(2) -0.01853(19) 0.0691(6) Uani 1 1 d . . . . .
H6 H 0.432611 0.300182 0.004343 0.083 Uiso 1 1 calc R . . . .
C7 C 0.3351(3) 0.1896(3) -0.0385(2) 0.0828(7) Uani 1 1 d . . . . .
H7 H 0.398935 0.120197 -0.028909 0.099 Uiso 1 1 calc R . . . .
C8 C 0.22653(16) 0.51102(16) 0.19648(13) 0.0409(4) Uani 1 1 d . . . . .
C9 C 0.18447(18) 0.63138(17) 0.21729(14) 0.0450(4) Uani 1 1 d . . . . .
C10 C 0.2223(2) 0.75037(19) 0.16437(17) 0.0607(5) Uani 1 1 d . . . . .
H10 H 0.283552 0.760345 0.106525 0.073 Uiso 1 1 calc R . . . .
C11 C 0.1668(3) 0.8521(2) 0.1999(2) 0.0759(7) Uani 1 1 d . . . . .
H11 H 0.192155 0.931235 0.165752 0.091 Uiso 1 1 calc R . . . .
C12 C 0.0742(3) 0.8401(2) 0.2849(2) 0.0752(7) Uani 1 1 d . . . . .
H12 H 0.038331 0.910910 0.306678 0.090 Uiso 1 1 calc R . . . .
C13 C 0.0347(2) 0.7243(2) 0.33777(18) 0.0626(5) Uani 1 1 d . . . . .
H13 H -0.028343 0.715876 0.394356 0.075 Uiso 1 1 calc R . . . .
C14 C 0.09234(19) 0.62017(18) 0.30359(14) 0.0476(4) Uani 1 1 d . . . . .
C15 C 0.16999(16) 0.41373(16) 0.26433(13) 0.0400(4) Uani 1 1 d . . . . .
C16 C 0.19338(17) 0.27610(16) 0.26770(13) 0.0430(4) Uani 1 1 d . . . . .
H16 H 0.230635 0.271413 0.197815 0.052 Uiso 1 1 calc R . . . .
C17 C 0.06872(18) 0.21852(16) 0.29256(15) 0.0464(4) Uani 1 1 d . . . . .
C18 C 0.0061(2) 0.2147(2) 0.21149(18) 0.0614(5) Uani 1 1 d . . . . .
H18 H 0.042762 0.243260 0.142851 0.074 Uiso 1 1 calc R . . . .
C19 C -0.1103(3) 0.1688(2) 0.2312(2) 0.0769(7) Uani 1 1 d . . . . .
H19 H -0.150982 0.166357 0.175901 0.092 Uiso 1 1 calc R . . . .
C20 C -0.1662(2) 0.1268(2) 0.3322(3) 0.0796(8) Uani 1 1 d . . . . .
H20 H -0.244434 0.096034 0.345370 0.095 Uiso 1 1 calc R . . . .
C21 C -0.1060(2) 0.1306(2) 0.4133(2) 0.0727(7) Uani 1 1 d . . . . .
H21 H -0.143515 0.102525 0.481747 0.087 Uiso 1 1 calc R . . . .
C22 C 0.0106(2) 0.1760(2) 0.39378(17) 0.0597(5) Uani 1 1 d . . . . .
H22 H 0.050700 0.177976 0.449500 0.072 Uiso 1 1 calc R . . . .
C23 C 0.29368(18) 0.20250(17) 0.34515(15) 0.0485(4) Uani 1 1 d . . . . .
C24 C 0.3578(2) 0.0818(2) 0.3212(2) 0.0684(6) Uani 1 1 d . . . . .
C25 C 0.43522(18) 0.28805(17) 0.41378(15) 0.0463(4) Uani 1 1 d . . . . .
C26 C 0.54356(17) 0.35042(18) 0.41389(15) 0.0474(4) Uani 1 1 d . . . . .
C27 C 0.62592(19) 0.4128(2) 0.33328(16) 0.0558(5) Uani 1 1 d . . . . .
H27 H 0.616139 0.422139 0.263997 0.067 Uiso 1 1 calc R . . . .
C28 C 0.7239(2) 0.4612(2) 0.35840(19) 0.0650(6) Uani 1 1 d . . . . .
H28 H 0.780919 0.503669 0.305524 0.078 Uiso 1 1 calc R . . . .
C29 C 0.7370(2) 0.4465(2) 0.46160(19) 0.0650(6) Uani 1 1 d . . . . .
H29 H 0.802348 0.481151 0.476545 0.078 Uiso 1 1 calc R . . . .
C30 C 0.6567(2) 0.3824(2) 0.54360(18) 0.0605(5) Uani 1 1 d . . . . .
H30 H 0.667739 0.371826 0.612839 0.073 Uiso 1 1 calc R . . . .
C31 C 0.55942(19) 0.33466(18) 0.51779(15) 0.0496(4) Uani 1 1 d . . . . .
C32 C 0.3840(2) 0.23738(19) 0.53076(16) 0.0528(5) Uani 1 1 d . . . . .
C33 C 0.4521(3) 0.2362(2) 0.69839(16) 0.0724(6) Uani 1 1 d . . . . .
H33A H 0.527704 0.182752 0.724342 0.109 Uiso 1 1 calc GR . . . .
H33B H 0.378900 0.192669 0.727031 0.109 Uiso 1 1 calc GR . . . .
H33C H 0.441143 0.312661 0.718708 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4227(16) . ?
S1 O2 1.4330(15) . ?
S1 N1 1.6270(16) . ?
S1 C5 1.763(2) . ?
S2 C14 1.7367(19) . ?
S2 C15 1.7405(17) . ?
F1 C24 1.325(3) . ?
F3 C24 1.329(3) . ?
F2 C24 1.335(3) . ?
O3 C32 1.214(3) . ?
N1 H1 0.8092 . ?
N1 C8 1.421(2) . ?
N2 C23 1.462(2) . ?
N2 C25 1.276(2) . ?
N3 C31 1.402(3) . ?
N3 C32 1.359(3) . ?
N3 C33 1.455(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(4) . ?
C2 C3 1.366(5) . ?
C2 C7 1.393(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(3) . ?
C5 C6 1.371(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.442(3) . ?
C8 C15 1.355(2) . ?
C9 C10 1.401(3) . ?
C9 C14 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(3) . ?
C15 C16 1.505(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.526(3) . ?
C16 C23 1.558(3) . ?
C17 C18 1.384(3) . ?
C17 C22 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.509(3) . ?
C25 C26 1.452(3) . ?
C25 C32 1.552(3) . ?
C26 C27 1.377(3) . ?
C26 C31 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.65(10) . . ?
O1 S1 N1 107.31(9) . . ?
O1 S1 C5 107.97(11) . . ?
O2 S1 N1 106.90(9) . . ?
O2 S1 C5 107.47(10) . . ?
N1 S1 C5 106.91(9) . . ?
C14 S2 C15 92.06(8) . . ?
S1 N1 H1 104.7 . . ?
C8 N1 S1 121.71(12) . . ?
C8 N1 H1 132.6 . . ?
C25 N2 C23 118.59(16) . . ?
C31 N3 C33 124.68(18) . . ?
C32 N3 C31 111.68(16) . . ?
C32 N3 C33 123.63(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 117.8(3) . . ?
C7 C2 C1 121.2(3) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 S1 119.9(2) . . ?
C6 C5 S1 120.23(17) . . ?
C6 C5 C4 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
N1 C8 C9 121.53(15) . . ?
C15 C8 N1 124.26(16) . . ?
C15 C8 C9 114.19(15) . . ?
C10 C9 C8 129.70(18) . . ?
C14 C9 C8 111.22(16) . . ?
C14 C9 C10 119.09(18) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.8(2) . . ?
C14 C13 H13 121.1 . . ?
C9 C14 S2 111.37(14) . . ?
C9 C14 C13 122.00(19) . . ?
C13 C14 S2 126.62(17) . . ?
C8 C15 S2 111.15(13) . . ?
C8 C15 C16 128.40(16) . . ?
C16 C15 S2 120.43(12) . . ?
C15 C16 H16 107.4 . . ?
C15 C16 C17 111.58(14) . . ?
C15 C16 C23 109.91(14) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C23 112.84(15) . . ?
C23 C16 H16 107.4 . . ?
C18 C17 C16 119.46(18) . . ?
C18 C17 C22 117.88(19) . . ?
C22 C17 C16 122.55(18) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
N2 C23 C16 109.45(14) . . ?
N2 C23 C24 105.47(16) . . ?
C24 C23 C16 111.40(16) . . ?
F1 C24 F3 106.2(2) . . ?
F1 C24 F2 106.3(2) . . ?
F1 C24 C23 113.9(2) . . ?
F3 C24 F2 106.5(2) . . ?
F3 C24 C23 111.2(2) . . ?
F2 C24 C23 112.2(2) . . ?
N2 C25 C26 124.91(17) . . ?
N2 C25 C32 130.02(18) . . ?
C26 C25 C32 105.05(16) . . ?
C27 C26 C25 131.39(18) . . ?
C27 C26 C31 120.95(18) . . ?
C31 C26 C25 107.63(17) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.09(19) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(2) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 121.6 . . ?
C31 C30 C29 116.80(19) . . ?
C31 C30 H30 121.6 . . ?
C26 C31 N3 110.17(17) . . ?
C30 C31 N3 128.45(18) . . ?
C30 C31 C26 121.38(19) . . ?
O3 C32 N3 125.7(2) . . ?
O3 C32 C25 128.9(2) . . ?
N3 C32 C25 105.40(17) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
S1 N1 C8 C9 -79.6(2) . . . . ?
S1 N1 C8 C15 101.99(19) . . . . ?
S1 C5 C6 C7 -179.90(19) . . . . ?
S2 C15 C16 C17 42.16(19) . . . . ?
S2 C15 C16 C23 -83.80(17) . . . . ?
O1 S1 N1 C8 19.23(18) . . . . ?
O1 S1 C5 C4 8.7(2) . . . . ?
O1 S1 C5 C6 -171.52(17) . . . . ?
O2 S1 N1 C8 148.74(15) . . . . ?
O2 S1 C5 C4 -121.67(18) . . . . ?
O2 S1 C5 C6 58.1(2) . . . . ?
N1 S1 C5 C4 123.86(17) . . . . ?
N1 S1 C5 C6 -56.3(2) . . . . ?
N1 C8 C9 C10 1.1(3) . . . . ?
N1 C8 C9 C14 -179.16(15) . . . . ?
N1 C8 C15 S2 178.59(13) . . . . ?
N1 C8 C15 C16 0.3(3) . . . . ?
N2 C23 C24 F1 -60.2(2) . . . . ?
N2 C23 C24 F3 59.7(3) . . . . ?
N2 C23 C24 F2 178.94(19) . . . . ?
N2 C25 C26 C27 1.1(3) . . . . ?
N2 C25 C26 C31 -176.75(17) . . . . ?
N2 C25 C32 O3 -5.1(3) . . . . ?
N2 C25 C32 N3 176.43(18) . . . . ?
C1 C2 C3 C4 -180.0(3) . . . . ?
C1 C2 C7 C6 -180.0(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C3 C4 C5 S1 179.92(18) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 S1 N1 C8 -96.40(16) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C8 C9 C14 S2 0.87(19) . . . . ?
C8 C9 C14 C13 -178.49(18) . . . . ?
C8 C15 C16 C17 -139.68(18) . . . . ?
C8 C15 C16 C23 94.4(2) . . . . ?
C9 C8 C15 S2 0.11(19) . . . . ?
C9 C8 C15 C16 -178.18(16) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C9 C14 S2 -179.37(15) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 S2 178.99(18) . . . . ?
C12 C13 C14 C9 -1.8(3) . . . . ?
C14 S2 C15 C8 0.33(14) . . . . ?
C14 S2 C15 C16 178.78(14) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C15 S2 C14 C9 -0.70(14) . . . . ?
C15 S2 C14 C13 178.63(19) . . . . ?
C15 C8 C9 C10 179.63(19) . . . . ?
C15 C8 C9 C14 -0.6(2) . . . . ?
C15 C16 C17 C18 94.3(2) . . . . ?
C15 C16 C17 C22 -81.9(2) . . . . ?
C15 C16 C23 N2 -41.5(2) . . . . ?
C15 C16 C23 C24 -157.78(17) . . . . ?
C16 C17 C18 C19 -176.79(19) . . . . ?
C16 C17 C22 C21 176.44(19) . . . . ?
C16 C23 C24 F1 58.4(3) . . . . ?
C16 C23 C24 F3 178.37(19) . . . . ?
C16 C23 C24 F2 -62.4(3) . . . . ?
C17 C16 C23 N2 -166.77(15) . . . . ?
C17 C16 C23 C24 77.0(2) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
C23 N2 C25 C26 174.21(16) . . . . ?
C23 N2 C25 C32 -4.6(3) . . . . ?
C23 C16 C17 C18 -141.41(18) . . . . ?
C23 C16 C17 C22 42.5(2) . . . . ?
C25 N2 C23 C16 134.66(17) . . . . ?
C25 N2 C23 C24 -105.4(2) . . . . ?
C25 C26 C27 C28 -178.6(2) . . . . ?
C25 C26 C31 N3 -1.3(2) . . . . ?
C25 C26 C31 C30 179.08(18) . . . . ?
C26 C25 C32 O3 175.9(2) . . . . ?
C26 C25 C32 N3 -2.6(2) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C26 C31 N3 -179.42(18) . . . . ?
C27 C26 C31 C30 1.0(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
C29 C30 C31 N3 -179.4(2) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
C31 N3 C32 O3 -176.7(2) . . . . ?
C31 N3 C32 C25 1.9(2) . . . . ?
C31 C26 C27 C28 -1.0(3) . . . . ?
C32 N3 C31 C26 -0.5(2) . . . . ?
C32 N3 C31 C30 179.1(2) . . . . ?
C32 C25 C26 C27 -179.8(2) . . . . ?
C32 C25 C26 C31 2.31(19) . . . . ?
C33 N3 C31 C26 -179.01(19) . . . . ?
C33 N3 C31 C30 0.6(3) . . . . ?
C33 N3 C32 O3 1.9(3) . . . . ?
C33 N3 C32 C25 -179.56(18) . . . . ?

_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.614
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2047916'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-24
_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        1111
_chemical_formula_moiety         'C32 H24 F3 N3 O3 S2'
_chemical_formula_sum            'C32 H24 F3 N3 O3 S2'
_chemical_formula_weight         619.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.5032(3)
_cell_length_b                   9.51180(10)
_cell_length_c                   29.3944(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3570(10)
_cell_angle_gamma                90
_cell_volume                     5985.90(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18109
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.2240
_cell_measurement_theta_min      3.0150
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26349
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.716
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  67.00   0.50    1.00    --   40.70 -82.00 -90.00   60
  2  ω     22.00  88.00   0.50    1.00    --   40.70  54.00 -30.00  132
  3  ω     36.00  61.00   0.50    1.00    --   40.70 -65.00-150.00   50
  4  ω     27.00 129.00   0.50    1.00    --   40.70  65.00-150.00  204
  5  ω     68.00 119.00   0.50    1.00    --   40.70  77.00  30.00  102
  6  ω     -3.00  23.00   0.50    1.00    --   40.70 -82.00 -90.00   52
  7  ω     27.00  66.00   0.50    1.00    --   40.70 -82.00-150.00   78
  8  ω    -38.00  -7.00   0.50    1.00    --   40.70 -77.00-180.00   62
  9  ω    -39.00 -13.00   0.50    1.00    --   40.70 -82.00-150.00   52
 10  ω     40.00  66.00   0.50    1.00    --   40.70 -77.00 -60.00   52
 11  ω     27.00  68.00   0.50    1.00    --   40.70 -43.00  30.00   82
 12  ω    -49.00 -10.00   0.50    1.00    --   40.70 -43.00  30.00   78
 13  ω     22.00  48.00   0.50    1.00    --   40.70  77.00  30.00   52
 14  ω    -47.00   1.00   0.50    1.00    --   40.70 -82.00 120.00   96
 15  ω     32.00  67.00   0.50    1.00    --   40.70 -82.00 120.00   70
 16  ω     92.00 129.00   0.50    1.00    --   40.70  54.00 -30.00   74
 17  ω    -18.00  56.00   0.50    1.00    --   40.70 -65.00  30.00  148
 18  ω     38.00  64.00   0.50    1.00    --   40.70 -77.00-180.00   52
 19  ω    -46.00  18.00   0.50    1.00    --   40.70 -82.00-180.00  128
 20  ω     13.00  65.00   0.50    1.00    --   40.70 -82.00  60.00  104
 21  ω    -48.00   3.00   0.50    1.00    --   40.70 -77.00 -60.00  102
 22  ω    109.00 183.00   0.50    3.00    --   93.40  33.00-120.00  148
 23  ω     86.00 116.00   0.50    3.00    --   93.40 -33.00   0.00   60
 24  ω     17.00  71.00   0.50    3.00    --   93.40 -82.00 -90.00  108
 25  ω     61.00  96.00   0.50    3.00    --   93.40  33.00-120.00   70
 26  ω      9.00  96.00   0.50    3.00    --   93.40 -82.00   0.00  174
 27  ω     75.00 101.00   0.50    3.00    --   93.40 -82.00 -90.00   52
 28  ω     20.00 104.00   0.50    3.00    --   93.40 -82.00 120.00  168
 29  ω     46.00  76.00   0.50    3.00    --   93.40 -82.00-180.00   60
 30  ω     51.00  77.00   0.50    3.00    --   93.40 -33.00   0.00   52
 31  ω    111.00 181.00   0.50    3.00    --   93.40  33.00 -60.00  140
 32  ω    126.00 156.00   0.50    3.00    --   93.40  42.00-150.00   60
 33  ω     61.00  90.00   0.50    3.00    --   93.40  42.00-150.00   58
 34  ω     17.00  95.00   0.50    3.00    --   93.40 -82.00 -30.00  156
 35  ω     50.00  84.00   0.50    3.00    --   93.40 -82.00 -60.00   68
 36  ω      4.00  32.00   0.50    3.00    --   93.40 -33.00   0.00   56
 37  ω     71.00  97.00   0.50    3.00    --   93.40 -82.00  90.00   52
 38  ω      6.00  59.00   0.50    3.00    --   93.40 -82.00  90.00  106
 39  ω     60.00 148.00   0.50    3.00    --   93.40  50.00 -30.00  176
 40  ω      6.00  35.00   0.50    3.00    --   93.40 -59.00-150.00   58
 41  ω     43.00  93.00   0.50    3.00    --   93.40 -82.00-120.00  100
 42  ω     60.00 146.00   0.50    3.00    --   93.40  50.00 -90.00  172
 43  ω      9.00  35.00   0.50    3.00    --   93.40 -82.00 -60.00   52
 44  ω     55.00  89.00   0.50    3.00    --   93.40 -82.00  30.00   68
 45  ω      4.00  50.00   0.50    3.00    --   93.40 -82.00  30.00   92
 46  ω      4.00  99.00   0.50    3.00    --   93.40 -82.00  60.00  190
 47  ω      8.00  94.00   0.50    3.00    --   93.40 -82.00 150.00  172
 48  ω     63.00 172.00   0.50    3.00    --   93.40  42.00   0.00  218
 49  ω     10.00  98.00   0.50    3.00    --   93.40 -82.00-158.79  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0396737000
_diffrn_orient_matrix_UB_12      -0.0268500000
_diffrn_orient_matrix_UB_13      0.0401252000
_diffrn_orient_matrix_UB_21      -0.0435138000
_diffrn_orient_matrix_UB_22      -0.0964779000
_diffrn_orient_matrix_UB_23      -0.0306791000
_diffrn_orient_matrix_UB_31      0.0413377000
_diffrn_orient_matrix_UB_32      -0.1273649000
_diffrn_orient_matrix_UB_33      0.0147923000
_diffrn_oxdiff_digest_frames     
;
01a502cc5e192224b78edf2c4e3ed9ba7800027491c
;
_diffrn_oxdiff_digest_hkl        
;
01280d8dedeceb3dc48fdc2ceb6c802b9b5f69
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4843
_reflns_number_total             5362
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_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         0.643
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.070
_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)+(0.1063P)²+3.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N17(H17)
2.b Ternary CH refined with riding coordinates:
 C10(H10), C11(H11)
2.c Aromatic/amide H refined with riding coordinates:
 N29(H29), C36(H36), C4(H4), C32(H32), C35(H35), C33(H33), C24(H24), C5(H5),
 C39(H39), C6(H6), C7(H7), C43(H43), C42(H42), C25(H25), C41(H41), C40(H40),
 C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_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
S18 S 0.39821(2) 0.80134(6) 0.59297(2) 0.04622(18) Uani 1 1 d . . . . .
S9 S 0.28991(3) 0.32176(6) 0.57738(2) 0.05006(18) Uani 1 1 d . . . . .
O20 O 0.43316(8) 0.88792(18) 0.62644(7) 0.0614(5) Uani 1 1 d . . . . .
O19 O 0.42032(9) 0.7795(2) 0.54956(7) 0.0627(5) Uani 1 1 d . . . . .
N17 N 0.39439(8) 0.64942(19) 0.61819(6) 0.0417(4) Uani 1 1 d . . . . .
H17 H 0.380717 0.660586 0.644533 0.050 Uiso 1 1 d R . . . .
F13 F 0.28468(9) 0.5401(3) 0.76680(5) 0.0959(7) Uani 1 1 d . . . . .
N16 N 0.35735(8) 0.4992(2) 0.69618(6) 0.0457(4) Uani 1 1 d . . . . .
F15 F 0.27879(12) 0.7125(2) 0.72104(8) 0.1028(7) Uani 1 1 d . . . . .
O30 O 0.32148(10) 0.1853(2) 0.68388(7) 0.0695(5) Uani 1 1 d . . . . .
F14 F 0.20153(8) 0.5726(3) 0.72259(6) 0.1062(8) Uani 1 1 d . . . . .
C2 C 0.36552(9) 0.5285(2) 0.59642(7) 0.0387(4) Uani 1 1 d . . . . .
C3 C 0.39819(10) 0.4357(2) 0.56821(7) 0.0413(5) Uani 1 1 d . . . . .
C31 C 0.32188(10) 0.8702(2) 0.58417(7) 0.0446(5) Uani 1 1 d . . . . .
C10 C 0.26720(9) 0.5373(2) 0.63963(7) 0.0416(5) Uani 1 1 d . . . . .
H10 H 0.272537 0.639625 0.639477 0.050 Uiso 1 1 calc R . . . .
C1 C 0.30848(9) 0.4793(2) 0.60559(7) 0.0407(4) Uani 1 1 d . . . . .
N29 N 0.42629(12) 0.1704(2) 0.67479(10) 0.0714(7) Uani 1 1 d . . . . .
H29 H 0.428209 0.082861 0.667765 0.086 Uiso 1 1 calc R . . . .
C22 C 0.39154(10) 0.3919(2) 0.69166(7) 0.0446(5) Uani 1 1 d . . . . .
C11 C 0.28943(10) 0.4863(3) 0.68940(7) 0.0482(5) Uani 1 1 d . . . . .
H11 H 0.277040 0.388266 0.693407 0.058 Uiso 1 1 calc R . . . .
C38 C 0.19859(10) 0.5090(2) 0.62451(7) 0.0447(5) Uani 1 1 d . . . . .
C36 C 0.29334(10) 0.9207(2) 0.62125(7) 0.0465(5) Uani 1 1 d . . . . .
H36 H 0.314310 0.918606 0.650379 0.056 Uiso 1 1 calc R . . . .
C4 C 0.45924(10) 0.4455(3) 0.55544(8) 0.0490(5) Uani 1 1 d . . . . .
H4 H 0.484011 0.523277 0.563621 0.059 Uiso 1 1 calc R . . . .
C23 C 0.45944(11) 0.3948(3) 0.68988(7) 0.0471(5) Uani 1 1 d . . . . .
C32 C 0.29112(12) 0.8750(3) 0.54056(8) 0.0522(5) Uani 1 1 d . . . . .
H32 H 0.310369 0.841323 0.515685 0.063 Uiso 1 1 calc R . . . .
C8 C 0.36179(11) 0.3172(2) 0.55530(8) 0.0473(5) Uani 1 1 d . . . . .
C34 C 0.20139(11) 0.9784(3) 0.57128(9) 0.0531(5) Uani 1 1 d . . . . .
C35 C 0.23360(11) 0.9742(3) 0.61457(8) 0.0515(5) Uani 1 1 d . . . . .
H35 H 0.214471 1.008078 0.639463 0.062 Uiso 1 1 calc R . . . .
C33 C 0.23161(12) 0.9303(3) 0.53456(8) 0.0567(6) Uani 1 1 d . . . . .
H33 H 0.211285 0.935439 0.505263 0.068 Uiso 1 1 calc R . . . .
C21 C 0.37281(13) 0.2371(3) 0.68315(8) 0.0540(6) Uani 1 1 d . . . . .
C24 C 0.50239(11) 0.5021(3) 0.69492(8) 0.0537(6) Uani 1 1 d . . . . .
H24 H 0.489939 0.592740 0.701736 0.064 Uiso 1 1 calc R . . . .
C5 C 0.48165(12) 0.3372(3) 0.53050(9) 0.0582(6) Uani 1 1 d . . . . .
H5 H 0.522220 0.342098 0.522070 0.070 Uiso 1 1 calc R . . . .
C39 C 0.16919(12) 0.5981(3) 0.59240(9) 0.0597(6) Uani 1 1 d . . . . .
H39 H 0.190850 0.675335 0.582560 0.072 Uiso 1 1 calc R . . . .
C6 C 0.44537(14) 0.2217(3) 0.51772(9) 0.0629(7) Uani 1 1 d . . . . .
H6 H 0.461977 0.150901 0.500706 0.076 Uiso 1 1 calc R . . . .
C28 C 0.47820(13) 0.2606(3) 0.67892(9) 0.0603(6) Uani 1 1 d . . . . .
C7 C 0.38542(14) 0.2087(3) 0.52947(9) 0.0597(6) Uani 1 1 d . . . . .
H7 H 0.361213 0.130637 0.520628 0.072 Uiso 1 1 calc R . . . .
C12 C 0.26313(13) 0.5775(4) 0.72464(9) 0.0673(8) Uani 1 1 d . . . . .
C43 C 0.16519(13) 0.3957(3) 0.63872(10) 0.0629(7) Uani 1 1 d . . . . .
H43 H 0.184161 0.332443 0.659802 0.075 Uiso 1 1 calc R . . . .
C42 C 0.10333(14) 0.3757(4) 0.62164(11) 0.0738(9) Uani 1 1 d . . . . .
H42 H 0.080861 0.300637 0.632078 0.089 Uiso 1 1 calc R . . . .
C25 C 0.56457(13) 0.4732(4) 0.68969(10) 0.0689(7) Uani 1 1 d . . . . .
H25 H 0.594148 0.544677 0.693211 0.083 Uiso 1 1 calc R . . . .
C41 C 0.07529(13) 0.4650(4) 0.58975(11) 0.0770(9) Uani 1 1 d . . . . .
H41 H 0.033917 0.450801 0.578426 0.092 Uiso 1 1 calc R . . . .
C40 C 0.10838(13) 0.5756(4) 0.57447(11) 0.0759(8) Uani 1 1 d . . . . .
H40 H 0.089927 0.635415 0.552087 0.091 Uiso 1 1 calc R . . . .
C37 C 0.13633(14) 1.0349(4) 0.56476(12) 0.0803(9) Uani 1 1 d . . . . .
H37A H 0.112740 0.999716 0.588480 0.120 Uiso 1 1 calc GR . . . .
H37B H 0.116948 1.005553 0.535556 0.120 Uiso 1 1 calc GR . . . .
H37C H 0.137519 1.135710 0.566047 0.120 Uiso 1 1 calc GR . . . .
C26 C 0.58247(15) 0.3396(4) 0.67934(13) 0.0829(9) Uani 1 1 d . . . . .
H26 H 0.624400 0.321885 0.676235 0.099 Uiso 1 1 calc R . . . .
C27 C 0.54036(17) 0.2310(4) 0.67343(13) 0.0849(10) Uani 1 1 d . . . . .
H27 H 0.552980 0.141024 0.666022 0.102 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S18 O20 1.4396(18) . ?
S18 O19 1.4180(18) . ?
S18 N17 1.6297(18) . ?
S18 C31 1.764(2) . ?
S9 C1 1.741(2) . ?
S9 C8 1.732(2) . ?
N17 H17 0.8600 . ?
N17 C2 1.430(3) . ?
F13 C12 1.330(3) . ?
N16 C22 1.272(3) . ?
N16 C11 1.461(3) . ?
F15 C12 1.334(4) . ?
O30 C21 1.211(3) . ?
F14 C12 1.321(3) . ?
C2 C3 1.439(3) . ?
C2 C1 1.363(3) . ?
C3 C4 1.402(3) . ?
C3 C8 1.404(3) . ?
C31 C36 1.386(3) . ?
C31 C32 1.387(3) . ?
C10 H10 0.9800 . ?
C10 C1 1.503(3) . ?
C10 C11 1.573(3) . ?
C10 C38 1.524(3) . ?
N29 H29 0.8600 . ?
N29 C21 1.355(4) . ?
N29 C28 1.404(4) . ?
C22 C23 1.466(3) . ?
C22 C21 1.541(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.501(3) . ?
C38 C39 1.378(4) . ?
C38 C43 1.381(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C23 C24 1.375(4) . ?
C23 C28 1.386(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(4) . ?
C8 C7 1.404(3) . ?
C34 C35 1.391(3) . ?
C34 C33 1.388(4) . ?
C34 C37 1.494(4) . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(4) . ?
C28 C27 1.390(4) . ?
C7 H7 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.363(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.370(5) . ?
C40 H40 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(5) . ?
C27 H27 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
O20 S18 N17 103.98(10) . . ?
O20 S18 C31 107.89(10) . . ?
O19 S18 O20 120.08(12) . . ?
O19 S18 N17 108.34(10) . . ?
O19 S18 C31 107.95(11) . . ?
N17 S18 C31 108.07(9) . . ?
C8 S9 C1 91.55(10) . . ?
S18 N17 H17 109.6 . . ?
C2 N17 S18 123.24(14) . . ?
C2 N17 H17 109.4 . . ?
C22 N16 C11 119.9(2) . . ?
N17 C2 C3 122.46(18) . . ?
C1 C2 N17 123.28(18) . . ?
C1 C2 C3 113.61(19) . . ?
C4 C3 C2 129.3(2) . . ?
C4 C3 C8 119.6(2) . . ?
C8 C3 C2 111.00(19) . . ?
C36 C31 S18 119.21(17) . . ?
C36 C31 C32 120.5(2) . . ?
C32 C31 S18 120.31(17) . . ?
C1 C10 H10 106.5 . . ?
C1 C10 C11 111.03(17) . . ?
C1 C10 C38 110.90(17) . . ?
C11 C10 H10 106.5 . . ?
C38 C10 H10 106.5 . . ?
C38 C10 C11 114.73(17) . . ?
C2 C1 S9 111.82(15) . . ?
C2 C1 C10 127.16(19) . . ?
C10 C1 S9 120.64(15) . . ?
C21 N29 H29 123.8 . . ?
C21 N29 C28 112.3(2) . . ?
C28 N29 H29 123.8 . . ?
N16 C22 C23 125.2(2) . . ?
N16 C22 C21 129.7(2) . . ?
C23 C22 C21 104.97(19) . . ?
N16 C11 C10 108.32(17) . . ?
N16 C11 H11 110.1 . . ?
N16 C11 C12 107.1(2) . . ?
C10 C11 H11 110.1 . . ?
C12 C11 C10 111.2(2) . . ?
C12 C11 H11 110.1 . . ?
C39 C38 C10 117.4(2) . . ?
C39 C38 C43 118.0(2) . . ?
C43 C38 C10 124.5(2) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C24 C23 C22 132.2(2) . . ?
C24 C23 C28 120.1(2) . . ?
C28 C23 C22 107.7(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C3 C8 S9 111.91(16) . . ?
C3 C8 C7 121.0(2) . . ?
C7 C8 S9 127.0(2) . . ?
C35 C34 C37 120.5(2) . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 C37 121.3(2) . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C32 C33 C34 121.5(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
O30 C21 N29 127.1(2) . . ?
O30 C21 C22 127.7(2) . . ?
N29 C21 C22 105.2(2) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C23 C28 N29 109.7(2) . . ?
C23 C28 C27 121.2(3) . . ?
C27 C28 N29 129.2(3) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 H7 121.1 . . ?
F13 C12 F15 105.2(3) . . ?
F13 C12 C11 111.5(2) . . ?
F15 C12 C11 112.8(2) . . ?
F14 C12 F13 107.1(2) . . ?
F14 C12 F15 106.8(3) . . ?
F14 C12 C11 112.9(2) . . ?
C38 C43 H43 119.9 . . ?
C38 C43 C42 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C28 C27 H27 121.2 . . ?
C26 C27 C28 117.6(3) . . ?
C26 C27 H27 121.2 . . ?

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
S18 N17 C2 C3 85.1(2) . . . . ?
S18 N17 C2 C1 -104.7(2) . . . . ?
S18 C31 C36 C35 -179.77(18) . . . . ?
S18 C31 C32 C33 -179.53(18) . . . . ?
S9 C8 C7 C6 -175.8(2) . . . . ?
O20 S18 N17 C2 -177.40(16) . . . . ?
O20 S18 C31 C36 -39.1(2) . . . . ?
O20 S18 C31 C32 140.18(19) . . . . ?
O19 S18 N17 C2 -48.59(19) . . . . ?
O19 S18 C31 C36 -170.29(18) . . . . ?
O19 S18 C31 C32 9.0(2) . . . . ?
N17 S18 C31 C36 72.7(2) . . . . ?
N17 S18 C31 C32 -107.96(19) . . . . ?
N17 C2 C3 C4 -2.7(4) . . . . ?
N17 C2 C3 C8 173.28(19) . . . . ?
N17 C2 C1 S9 -174.47(16) . . . . ?
N17 C2 C1 C10 -1.6(3) . . . . ?
N16 C22 C23 C24 4.3(4) . . . . ?
N16 C22 C23 C28 -172.5(2) . . . . ?
N16 C22 C21 O30 -8.5(4) . . . . ?
N16 C22 C21 N29 171.7(2) . . . . ?
N16 C11 C12 F13 -58.1(3) . . . . ?
N16 C11 C12 F15 60.0(3) . . . . ?
N16 C11 C12 F14 -178.7(2) . . . . ?
C2 C3 C4 C5 175.5(2) . . . . ?
C2 C3 C8 S9 0.1(2) . . . . ?
C2 C3 C8 C7 -176.9(2) . . . . ?
C3 C2 C1 S9 -3.5(2) . . . . ?
C3 C2 C1 C10 169.3(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C8 C7 C6 0.7(4) . . . . ?
C31 S18 N17 C2 68.13(18) . . . . ?
C31 C36 C35 C34 0.0(4) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C10 C11 C12 F13 -176.3(2) . . . . ?
C10 C11 C12 F15 -58.1(3) . . . . ?
C10 C11 C12 F14 63.1(3) . . . . ?
C10 C38 C39 C40 175.8(3) . . . . ?
C10 C38 C43 C42 -177.5(2) . . . . ?
C1 S9 C8 C3 -1.69(18) . . . . ?
C1 S9 C8 C7 175.0(2) . . . . ?
C1 C2 C3 C4 -173.7(2) . . . . ?
C1 C2 C3 C8 2.2(3) . . . . ?
C1 C10 C11 N16 44.1(2) . . . . ?
C1 C10 C11 C12 161.5(2) . . . . ?
C1 C10 C38 C39 -80.8(3) . . . . ?
C1 C10 C38 C43 95.1(3) . . . . ?
N29 C28 C27 C26 179.9(3) . . . . ?
C22 N16 C11 C10 -98.5(2) . . . . ?
C22 N16 C11 C12 141.4(2) . . . . ?
C22 C23 C24 C25 -177.6(2) . . . . ?
C22 C23 C28 N29 -1.7(3) . . . . ?
C22 C23 C28 C27 178.1(3) . . . . ?
C11 N16 C22 C23 169.14(19) . . . . ?
C11 N16 C22 C21 -5.4(3) . . . . ?
C11 C10 C1 S9 92.2(2) . . . . ?
C11 C10 C1 C2 -80.1(3) . . . . ?
C11 C10 C38 C39 152.4(2) . . . . ?
C11 C10 C38 C43 -31.6(3) . . . . ?
C38 C10 C1 S9 -36.6(2) . . . . ?
C38 C10 C1 C2 151.1(2) . . . . ?
C38 C10 C11 N16 170.81(18) . . . . ?
C38 C10 C11 C12 -71.8(3) . . . . ?
C38 C39 C40 C41 2.1(5) . . . . ?
C38 C43 C42 C41 1.9(4) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
C4 C3 C8 S9 176.47(17) . . . . ?
C4 C3 C8 C7 -0.5(3) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C23 C22 C21 O30 176.1(2) . . . . ?
C23 C22 C21 N29 -3.7(2) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C23 C28 C27 C26 0.1(5) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C8 S9 C1 C2 2.99(17) . . . . ?
C8 S9 C1 C10 -170.40(18) . . . . ?
C8 C3 C4 C5 -0.2(3) . . . . ?
C35 C34 C33 C32 2.3(4) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C21 N29 C28 C23 -0.9(3) . . . . ?
C21 N29 C28 C27 179.3(3) . . . . ?
C21 C22 C23 C24 180.0(2) . . . . ?
C21 C22 C23 C28 3.2(2) . . . . ?
C24 C23 C28 N29 -178.9(2) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C39 C38 C43 C42 -1.6(4) . . . . ?
C28 N29 C21 O30 -176.9(3) . . . . ?
C28 N29 C21 C22 2.9(3) . . . . ?
C28 C23 C24 C25 -1.2(3) . . . . ?
C43 C38 C39 C40 -0.4(4) . . . . ?
C43 C42 C41 C40 -0.1(5) . . . . ?
C42 C41 C40 C39 -1.8(5) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C37 C34 C35 C36 179.2(3) . . . . ?
C37 C34 C33 C32 -178.5(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.127 0.250 109 41 ' '
2 0.500 -0.128 0.750 109 41 ' '
3 1.000 0.372 0.750 109 41 ' '
4 0.000 0.627 0.250 109 41 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.170
_oxdiff_exptl_absorpt_empirical_full_min 0.284
####################################################################### 
# 
# 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_exp_164_pl
_database_code_depnum_ccdc_archive 'CCDC 2047918'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_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         'C34 H28 F3 N3 O3 S'
_chemical_formula_sum            'C34 H30 F3 N3 O3 S'
_chemical_formula_weight         617.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.8546(8)
_cell_length_b                   17.5790(10)
_cell_length_c                   18.6479(9)
_cell_angle_alpha                113.319(5)
_cell_angle_beta                 106.026(6)
_cell_angle_gamma                92.826(5)
_cell_volume                     3089.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.9840
_cell_measurement_theta_min      2.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_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  0.0654
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28409
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.726
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5101
_reflns_number_total             10480
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.307
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0943P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00V(H00V), C012(H012)
3.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00P(H00C,H00F)
3.c Aromatic/amide H refined with riding coordinates:
 C019(H019), C01A(H01A), C01C(H01C), C01E(H01E), C01G(H01G), C01H(H01H),
 C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C020(H020), C023(H023), C01I(H01I),
 C01J(H01J), C01N(H01N), C01P(H01P), C01R(H01R), C01X(H01X), C01Z(H01Z),
 C021(H021), C024(H024), C025(H025), C027(H027), C028(H028), C029(H029),
 C02B(H02J), C02D(H02K), C02E(H02L), C02G(H02P)
3.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C026(H02G,H02H,H02I), C02F(H02M,
 H02N,H02O)
;
_atom_sites_solution_hydrogens   mixed
_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
S01 S 0.74423(12) 0.30189(7) 0.04921(7) 0.0704(3) Uani 1 1 d . . . . .
F3 F 1.1678(3) 0.62528(18) 0.19055(19) 0.1034(9) Uani 1 1 d . . . . .
F1 F 1.2393(3) 0.73051(18) 0.3084(2) 0.1106(10) Uani 1 1 d . . . . .
F2 F 1.2954(3) 0.6114(2) 0.2927(2) 0.1136(10) Uani 1 1 d . . . . .
O005 O 0.7367(3) 0.68242(18) 0.31682(18) 0.0797(9) Uani 1 1 d . . . . .
O00B O 0.6502(3) 0.3143(2) -0.01383(19) 0.0942(10) Uani 1 1 d . . . . .
O00C O 0.7032(3) 0.25053(18) 0.08441(18) 0.0844(9) Uani 1 1 d . . . . .
N00D N 0.9733(4) 0.6648(2) 0.2686(2) 0.0668(10) Uani 1 1 d . . . . .
N00F N 0.8253(3) 0.39614(19) 0.12020(19) 0.0617(9) Uani 1 1 d . . . . .
N00I N 0.6423(4) 0.6334(2) 0.1778(2) 0.0709(10) Uani 1 1 d . . . . .
C00L C 0.8818(4) 0.5263(2) 0.2457(2) 0.0548(10) Uani 1 1 d . . . . .
C00M C 0.8060(4) 0.5778(2) 0.1295(2) 0.0616(11) Uani 1 1 d . . . . .
C00O C 1.0808(4) 0.6243(2) 0.2946(3) 0.0630(11) Uani 1 1 d . . . . .
H00O H 1.107136 0.643592 0.354515 0.076 Uiso 1 1 calc R . . . .
C00Q C 1.0269(4) 0.5288(2) 0.2517(2) 0.0575(10) Uani 1 1 d . . . . .
H00Q H 1.029900 0.508611 0.195223 0.069 Uiso 1 1 calc R . . . .
C00S C 0.7902(4) 0.4429(2) 0.1823(2) 0.0591(10) Uani 1 1 d . . . . .
C00T C 0.6837(5) 0.5972(2) 0.1072(3) 0.0675(11) Uani 1 1 d . . . . .
C00U C 0.8500(4) 0.5374(3) 0.3244(2) 0.0631(11) Uani 1 1 d . . . . .
H00A H 0.908646 0.513127 0.355416 0.076 Uiso 1 1 calc R . . . .
H00B H 0.856751 0.596558 0.359462 0.076 Uiso 1 1 calc R . . . .
C00W C 0.8512(4) 0.6022(2) 0.2220(2) 0.0605(11) Uani 1 1 d . . . . .
C00Y C 0.7376(4) 0.6436(2) 0.2466(3) 0.0640(11) Uani 1 1 d . . . . .
C010 C 0.7145(4) 0.4922(3) 0.2941(3) 0.0626(11) Uani 1 1 d . . . . .
C014 C 1.0998(4) 0.4753(3) 0.2890(3) 0.0643(11) Uani 1 1 d . . . . .
C016 C 0.6807(4) 0.4346(2) 0.2114(3) 0.0611(10) Uani 1 1 d . . . . .
C017 C 1.1945(5) 0.6472(3) 0.2712(3) 0.0761(13) Uani 1 1 d . . . . .
C018 C 0.8731(5) 0.2644(2) 0.0149(2) 0.0692(12) Uani 1 1 d . . . . .
C019 C 1.1114(4) 0.3950(3) 0.2373(3) 0.0732(12) Uani 1 1 d . . . . .
H019 H 1.076223 0.376205 0.180489 0.088 Uiso 1 1 calc R . . . .
C01A C 0.8633(5) 0.5425(3) 0.0693(3) 0.0729(12) Uani 1 1 d . . . . .
H01A H 0.945777 0.528970 0.082650 0.088 Uiso 1 1 calc R . . . .
C01C C 0.5572(5) 0.3839(3) 0.1701(3) 0.0764(13) Uani 1 1 d . . . . .
H01C H 0.534892 0.345589 0.115073 0.092 Uiso 1 1 calc R . . . .
C01E C 1.1547(4) 0.5004(3) 0.3730(3) 0.0742(12) Uani 1 1 d . . . . .
H01E H 1.147295 0.553088 0.409403 0.089 Uiso 1 1 calc R . . . .
C01G C 0.6233(5) 0.4990(3) 0.3351(3) 0.0789(13) Uani 1 1 d . . . . .
H01G H 0.644130 0.537122 0.390132 0.095 Uiso 1 1 calc R . . . .
C01H C 0.9414(5) 0.2131(3) 0.0431(3) 0.0808(13) Uani 1 1 d . . . . .
H01H H 0.915038 0.194209 0.077523 0.097 Uiso 1 1 calc R . . . .
C01K C 1.0930(6) 0.2171(3) -0.0288(3) 0.0918(16) Uani 1 1 d . . . . .
C01L C 1.2200(5) 0.4492(4) 0.4039(3) 0.0851(14) Uani 1 1 d . . . . .
H01L H 1.258510 0.468268 0.460570 0.102 Uiso 1 1 calc R . . . .
C01M C 0.6165(5) 0.5834(3) 0.0272(3) 0.0915(15) Uani 1 1 d . . . . .
H01M H 0.534509 0.597475 0.013672 0.110 Uiso 1 1 calc R . . . .
C01O C 0.7964(6) 0.5275(3) -0.0116(3) 0.0846(14) Uani 1 1 d . . . . .
H01O H 0.834189 0.503287 -0.052466 0.102 Uiso 1 1 calc R . . . .
C01Q C 0.9113(6) 0.2904(3) -0.0378(3) 0.0874(15) Uani 1 1 d . . . . .
H01Q H 0.864389 0.324211 -0.058587 0.105 Uiso 1 1 calc R . . . .
C01S C 1.2285(5) 0.3695(4) 0.3510(4) 0.0916(16) Uani 1 1 d . . . . .
H01S H 1.271461 0.334367 0.371667 0.110 Uiso 1 1 calc R . . . .
C01T C 1.0491(6) 0.1894(3) 0.0209(3) 0.0923(15) Uani 1 1 d . . . . .
H01T H 1.093470 0.153616 0.039860 0.111 Uiso 1 1 calc R . . . .
C01U C 0.4693(5) 0.3916(3) 0.2124(4) 0.0916(15) Uani 1 1 d . . . . .
H01U H 0.387095 0.357877 0.185914 0.110 Uiso 1 1 calc R . . . .
C01V C 1.1731(5) 0.3433(3) 0.2681(4) 0.0887(15) Uani 1 1 d . . . . .
H01V H 1.177264 0.289543 0.232128 0.106 Uiso 1 1 calc R . . . .
C01W C 0.5026(5) 0.4491(4) 0.2937(4) 0.0907(15) Uani 1 1 d . . . . .
H01W H 0.441560 0.454001 0.321111 0.109 Uiso 1 1 calc R . . . .
C020 C 0.6759(6) 0.5479(3) -0.0316(3) 0.0955(16) Uani 1 1 d . . . . .
H020 H 0.633045 0.537712 -0.086061 0.115 Uiso 1 1 calc R . . . .
C022 C 0.5242(5) 0.6684(4) 0.1803(3) 0.1044(18) Uani 1 1 d . . . . .
H02A H 0.532400 0.720074 0.174404 0.157 Uiso 1 1 calc GR . . . .
H02B H 0.511072 0.679174 0.232024 0.157 Uiso 1 1 calc GR . . . .
H02C H 0.451091 0.629029 0.135995 0.157 Uiso 1 1 calc GR . . . .
C023 C 1.0197(6) 0.2658(3) -0.0593(3) 0.1009(18) Uani 1 1 d . . . . .
H023 H 1.044043 0.282755 -0.095514 0.121 Uiso 1 1 calc R . . . .
C02A C 1.2143(6) 0.1946(4) -0.0506(4) 0.131(2) Uani 1 1 d . . . . .
H02D H 1.255616 0.163289 -0.021674 0.197 Uiso 1 1 calc GR . . . .
H02E H 1.273205 0.245259 -0.035016 0.197 Uiso 1 1 calc GR . . . .
H02F H 1.191300 0.161122 -0.108932 0.197 Uiso 1 1 calc GR . . . .
S02 S 0.07386(15) 0.05621(8) 0.18886(7) 0.0847(4) Uani 1 1 d . . . . .
F004 F 0.3903(3) 0.03330(18) 0.5184(2) 0.1088(10) Uani 1 1 d . . . . .
F006 F 0.5343(3) 0.14248(19) 0.5642(2) 0.1095(10) Uani 1 1 d . . . . .
F00A F 0.4400(3) 0.1227(2) 0.64434(19) 0.1137(10) Uani 1 1 d . . . . .
O007 O -0.0379(3) 0.21222(19) 0.54579(19) 0.0818(9) Uani 1 1 d . . . . .
O00G O 0.0665(4) 0.1260(2) 0.1675(2) 0.1052(12) Uani 1 1 d . . . . .
O00K O -0.0391(4) -0.0076(2) 0.1545(2) 0.1108(12) Uani 1 1 d . . . . .
N00E N 0.1917(4) 0.1282(3) 0.5430(3) 0.0705(11) Uani 1 1 d . . . . .
N00H N -0.1406(4) 0.0940(2) 0.4270(2) 0.0762(10) Uani 1 1 d . . . . .
N00J N 0.1256(4) 0.0869(2) 0.2894(2) 0.0729(10) Uani 1 1 d . . . . .
C00N C 0.0852(4) 0.1450(2) 0.3413(2) 0.0623(11) Uani 1 1 d . . . . .
C00P C 0.1329(4) 0.2649(2) 0.4710(3) 0.0677(12) Uani 1 1 d . . . . .
H00C H 0.117576 0.279227 0.523277 0.081 Uiso 1 1 calc R . . . .
H00F H 0.208276 0.303426 0.479534 0.081 Uiso 1 1 calc R . . . .
C00R C -0.0344(5) 0.1487(3) 0.4874(3) 0.0652(11) Uani 1 1 d . . . . .
C00V C 0.3171(4) 0.1627(3) 0.5441(3) 0.0664(11) Uani 1 1 d . . . . .
H00V H 0.342389 0.221704 0.584715 0.080 Uiso 1 1 calc R . . . .
C00X C 0.0877(4) 0.1179(2) 0.4692(2) 0.0616(11) Uani 1 1 d . . . . .
C00Z C 0.1531(4) 0.1729(2) 0.4338(2) 0.0600(11) Uani 1 1 d . . . . .
C011 C 0.3930(4) 0.2169(3) 0.4489(3) 0.0732(12) Uani 1 1 d . . . . .
C012 C 0.2946(4) 0.1589(2) 0.4579(2) 0.0648(11) Uani 1 1 d . . . . .
H012 H 0.296009 0.100961 0.421295 0.078 Uiso 1 1 calc R . . . .
C013 C -0.0112(4) 0.1988(3) 0.3326(3) 0.0672(11) Uani 1 1 d . . . . .
C015 C 0.0164(4) 0.2681(3) 0.4084(3) 0.0685(12) Uani 1 1 d . . . . .
C01B C 0.0315(5) 0.0280(2) 0.4056(3) 0.0699(12) Uani 1 1 d . . . . .
C01D C 0.4187(5) 0.1150(3) 0.5670(3) 0.0797(13) Uani 1 1 d . . . . .
C01F C -0.1012(6) 0.0200(3) 0.3791(3) 0.0771(13) Uani 1 1 d . . . . .
C01I C 0.0901(5) -0.0406(3) 0.3719(3) 0.0829(14) Uani 1 1 d . . . . .
H01I H 0.180032 -0.036617 0.390115 0.099 Uiso 1 1 calc R . . . .
C01J C -0.0581(5) 0.3321(3) 0.4172(4) 0.0863(14) Uani 1 1 d . . . . .
H01J H -0.039255 0.379085 0.467373 0.104 Uiso 1 1 calc R . . . .
C01N C 0.4532(5) 0.2952(3) 0.5111(3) 0.0854(14) Uani 1 1 d . . . . .
H01N H 0.435583 0.312312 0.560710 0.102 Uiso 1 1 calc R . . . .
C01P C 0.4233(5) 0.1914(3) 0.3763(3) 0.0866(14) Uani 1 1 d . . . . .
H01P H 0.386031 0.138143 0.333922 0.104 Uiso 1 1 calc R . . . .
C01R C -0.1175(5) 0.1909(4) 0.2658(3) 0.0895(15) Uani 1 1 d . . . . .
H01R H -0.138873 0.143676 0.215658 0.107 Uiso 1 1 calc R . . . .
C01X C -0.1596(6) 0.3239(4) 0.3500(4) 0.0998(18) Uani 1 1 d . . . . .
H01X H -0.209241 0.366168 0.354735 0.120 Uiso 1 1 calc R . . . .
C01Y C 0.2066(6) 0.0116(3) 0.1662(3) 0.0973(17) Uani 1 1 d . . . . .
C01Z C -0.1895(5) 0.2541(4) 0.2755(4) 0.1054(18) Uani 1 1 d . . . . .
H01Z H -0.259593 0.249736 0.231178 0.127 Uiso 1 1 calc R . . . .
C021 C -0.1816(6) -0.0531(4) 0.3173(3) 0.1003(17) Uani 1 1 d . . . . .
H021 H -0.271605 -0.057244 0.299212 0.120 Uiso 1 1 calc R . . . .
C024 C -0.1214(8) -0.1202(4) 0.2836(3) 0.112(2) Uani 1 1 d . . . . .
H024 H -0.172238 -0.170431 0.241456 0.134 Uiso 1 1 calc R . . . .
C025 C 0.5641(6) 0.3234(5) 0.4300(5) 0.114(2) Uani 1 1 d . . . . .
H025 H 0.620141 0.359630 0.423070 0.136 Uiso 1 1 calc R . . . .
C026 C -0.2727(6) 0.1083(4) 0.4198(4) 0.117(2) Uani 1 1 d . . . . .
H02G H -0.315268 0.071918 0.436324 0.175 Uiso 1 1 calc GR . . . .
H02H H -0.319178 0.096412 0.363619 0.175 Uiso 1 1 calc GR . . . .
H02I H -0.271232 0.165901 0.454778 0.175 Uiso 1 1 calc GR . . . .
C027 C 0.0107(8) -0.1142(3) 0.3109(4) 0.1057(19) Uani 1 1 d . . . . .
H027 H 0.047764 -0.160736 0.287780 0.127 Uiso 1 1 calc R . . . .
C028 C 0.5383(6) 0.3490(4) 0.5025(4) 0.1045(17) Uani 1 1 d . . . . .
H028 H 0.577380 0.401687 0.545312 0.125 Uiso 1 1 calc R . . . .
C029 C 0.5090(6) 0.2449(4) 0.3668(4) 0.1066(18) Uani 1 1 d . . . . .
H029 H 0.529092 0.227956 0.318036 0.128 Uiso 1 1 calc R . . . .
C02B C 0.2378(7) -0.0557(4) 0.1804(4) 0.118(2) Uani 1 1 d . . . . .
H02J H 0.186917 -0.080096 0.201195 0.142 Uiso 1 1 calc R . . . .
C02C C 0.4185(10) -0.0581(8) 0.1304(5) 0.156(4) Uani 1 1 d . . . . .
C02D C 0.3468(9) -0.0886(5) 0.1639(5) 0.151(3) Uani 1 1 d . . . . .
H02K H 0.369906 -0.133094 0.176635 0.181 Uiso 1 1 calc R . . . .
C02E C 0.2812(9) 0.0459(6) 0.1362(5) 0.183(4) Uani 1 1 d . . . . .
H02L H 0.262604 0.092895 0.126831 0.220 Uiso 1 1 calc R . . . .
C02F C 0.5386(8) -0.0941(6) 0.1116(5) 0.214(5) Uani 1 1 d . . . . .
H02M H 0.564863 -0.128134 0.140756 0.320 Uiso 1 1 calc GR . . . .
H02N H 0.608720 -0.048686 0.129062 0.320 Uiso 1 1 calc GR . . . .
H02O H 0.516880 -0.128027 0.053424 0.320 Uiso 1 1 calc GR . . . .
C02G C 0.3898(11) 0.0086(9) 0.1192(7) 0.210(5) Uani 1 1 d . . . . .
H02P H 0.442406 0.032762 0.099220 0.251 Uiso 1 1 calc R . . . .
H00D H 0.964(4) 0.700(3) 0.309(3) 0.081(16) Uiso 1 1 d . . . . .
H00E H 0.175(6) 0.160(4) 0.576(4) 0.13(3) Uiso 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
S01 O00B 1.426(3) . ?
S01 O00C 1.427(3) . ?
S01 N00F 1.658(3) . ?
S01 C018 1.747(5) . ?
F3 C017 1.336(5) . ?
F1 C017 1.342(5) . ?
F2 C017 1.334(5) . ?
O005 C00Y 1.216(4) . ?
N00D C00O 1.464(5) . ?
N00D C00W 1.478(5) . ?
N00D H00D 0.80(4) . ?
N00F C00S 1.297(4) . ?
N00I C00T 1.426(5) . ?
N00I C00Y 1.348(5) . ?
N00I C022 1.453(5) . ?
C00L C00Q 1.545(5) . ?
C00L C00S 1.540(5) . ?
C00L C00U 1.541(5) . ?
C00L C00W 1.585(5) . ?
C00M C00T 1.379(6) . ?
C00M C00W 1.526(5) . ?
C00M C01A 1.380(5) . ?
C00O H00O 0.9800 . ?
C00O C00Q 1.544(5) . ?
C00O C017 1.504(6) . ?
C00Q H00Q 0.9800 . ?
C00Q C014 1.512(6) . ?
C00S C016 1.460(6) . ?
C00T C01M 1.382(6) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C010 1.478(6) . ?
C00W C00Y 1.548(5) . ?
C010 C016 1.397(5) . ?
C010 C01G 1.392(6) . ?
C014 C019 1.393(5) . ?
C014 C01E 1.384(6) . ?
C016 C01C 1.398(6) . ?
C018 C01H 1.366(6) . ?
C018 C01Q 1.382(6) . ?
C019 H019 0.9300 . ?
C019 C01V 1.366(6) . ?
C01A H01A 0.9300 . ?
C01A C01O 1.390(6) . ?
C01C H01C 0.9300 . ?
C01C C01U 1.375(6) . ?
C01E H01E 0.9300 . ?
C01E C01L 1.375(6) . ?
C01G H01G 0.9300 . ?
C01G C01W 1.370(7) . ?
C01H H01H 0.9300 . ?
C01H C01T 1.375(6) . ?
C01K C01T 1.378(7) . ?
C01K C023 1.377(8) . ?
C01K C02A 1.508(7) . ?
C01L H01L 0.9300 . ?
C01L C01S 1.384(7) . ?
C01M H01M 0.9300 . ?
C01M C020 1.377(7) . ?
C01O H01O 0.9300 . ?
C01O C020 1.365(7) . ?
C01Q H01Q 0.9300 . ?
C01Q C023 1.381(7) . ?
C01S H01S 0.9300 . ?
C01S C01V 1.363(7) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01W 1.378(7) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C020 H020 0.9300 . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H023 0.9300 . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A H02F 0.9600 . ?
S02 O00G 1.432(3) . ?
S02 O00K 1.427(4) . ?
S02 N00J 1.647(4) . ?
S02 C01Y 1.748(6) . ?
F004 C01D 1.323(5) . ?
F006 C01D 1.344(5) . ?
F00A C01D 1.346(5) . ?
O007 C00R 1.225(5) . ?
N00E C00V 1.454(6) . ?
N00E C00X 1.458(6) . ?
N00E H00E 0.73(6) . ?
N00H C00R 1.356(6) . ?
N00H C01F 1.422(6) . ?
N00H C026 1.446(6) . ?
N00J C00N 1.291(5) . ?
C00N C00Z 1.534(5) . ?
C00N C013 1.464(6) . ?
C00P H00C 0.9700 . ?
C00P H00F 0.9700 . ?
C00P C00Z 1.542(5) . ?
C00P C015 1.486(6) . ?
C00R C00X 1.529(6) . ?
C00V H00V 0.9800 . ?
C00V C012 1.530(6) . ?
C00V C01D 1.489(6) . ?
C00X C00Z 1.603(5) . ?
C00X C01B 1.516(6) . ?
C00Z C012 1.537(6) . ?
C011 C012 1.529(6) . ?
C011 C01N 1.376(6) . ?
C011 C01P 1.386(6) . ?
C012 H012 0.9800 . ?
C013 C015 1.392(6) . ?
C013 C01R 1.399(6) . ?
C015 C01J 1.402(6) . ?
C01B C01F 1.367(6) . ?
C01B C01I 1.396(6) . ?
C01F C021 1.380(7) . ?
C01I H01I 0.9300 . ?
C01I C027 1.377(7) . ?
C01J H01J 0.9300 . ?
C01J C01X 1.372(7) . ?
C01N H01N 0.9300 . ?
C01N C028 1.374(7) . ?
C01P H01P 0.9300 . ?
C01P C029 1.386(7) . ?
C01R H01R 0.9300 . ?
C01R C01Z 1.371(7) . ?
C01X H01X 0.9300 . ?
C01X C01Z 1.379(8) . ?
C01Y C02B 1.349(8) . ?
C01Y C02E 1.342(9) . ?
C01Z H01Z 0.9300 . ?
C021 H021 0.9300 . ?
C021 C024 1.390(8) . ?
C024 H024 0.9300 . ?
C024 C027 1.366(8) . ?
C025 H025 0.9300 . ?
C025 C028 1.359(8) . ?
C025 C029 1.375(8) . ?
C026 H02G 0.9600 . ?
C026 H02H 0.9600 . ?
C026 H02I 0.9600 . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02B H02J 0.9300 . ?
C02B C02D 1.399(9) . ?
C02C C02D 1.333(12) . ?
C02C C02F 1.543(11) . ?
C02C C02G 1.307(12) . ?
C02D H02K 0.9300 . ?
C02E H02L 0.9300 . ?
C02E C02G 1.428(11) . ?
C02F H02M 0.9600 . ?
C02F H02N 0.9600 . ?
C02F H02O 0.9600 . ?
C02G H02P 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
O00B S01 O00C 119.1(2) . . ?
O00B S01 N00F 107.34(18) . . ?
O00B S01 C018 109.9(2) . . ?
O00C S01 N00F 112.29(17) . . ?
O00C S01 C018 108.5(2) . . ?
N00F S01 C018 97.62(18) . . ?
C00O N00D C00W 110.1(3) . . ?
C00O N00D H00D 108(3) . . ?
C00W N00D H00D 108(3) . . ?
C00S N00F S01 124.7(3) . . ?
C00T N00I C022 126.2(4) . . ?
C00Y N00I C00T 110.6(4) . . ?
C00Y N00I C022 122.4(4) . . ?
C00Q C00L C00W 101.0(3) . . ?
C00S C00L C00Q 115.3(3) . . ?
C00S C00L C00U 101.2(3) . . ?
C00S C00L C00W 112.2(3) . . ?
C00U C00L C00Q 116.1(3) . . ?
C00U C00L C00W 111.5(3) . . ?
C00T C00M C00W 108.8(3) . . ?
C00T C00M C01A 118.6(4) . . ?
C01A C00M C00W 132.6(4) . . ?
N00D C00O H00O 109.4 . . ?
N00D C00O C00Q 106.3(3) . . ?
N00D C00O C017 109.6(4) . . ?
C00Q C00O H00O 109.4 . . ?
C017 C00O H00O 109.4 . . ?
C017 C00O C00Q 112.7(3) . . ?
C00L C00Q H00Q 106.8 . . ?
C00O C00Q C00L 102.1(3) . . ?
C00O C00Q H00Q 106.8 . . ?
C014 C00Q C00L 116.9(3) . . ?
C014 C00Q C00O 116.8(3) . . ?
C014 C00Q H00Q 106.8 . . ?
N00F C00S C00L 117.8(4) . . ?
N00F C00S C016 134.8(4) . . ?
C016 C00S C00L 107.3(3) . . ?
C00M C00T N00I 110.0(4) . . ?
C00M C00T C01M 122.8(4) . . ?
C01M C00T N00I 127.1(4) . . ?
C00L C00U H00A 110.9 . . ?
C00L C00U H00B 110.9 . . ?
H00A C00U H00B 108.9 . . ?
C010 C00U C00L 104.5(3) . . ?
C010 C00U H00A 110.9 . . ?
C010 C00U H00B 110.9 . . ?
N00D C00W C00L 103.6(3) . . ?
N00D C00W C00M 114.0(3) . . ?
N00D C00W C00Y 108.8(3) . . ?
C00M C00W C00L 114.3(3) . . ?
C00M C00W C00Y 101.2(3) . . ?
C00Y C00W C00L 115.3(3) . . ?
O005 C00Y N00I 125.3(4) . . ?
O005 C00Y C00W 125.7(4) . . ?
N00I C00Y C00W 109.0(3) . . ?
C016 C010 C00U 110.8(3) . . ?
C01G C010 C00U 130.0(4) . . ?
C01G C010 C016 119.2(4) . . ?
C019 C014 C00Q 119.4(4) . . ?
C01E C014 C00Q 123.7(4) . . ?
C01E C014 C019 116.9(4) . . ?
C010 C016 C00S 108.2(4) . . ?
C010 C016 C01C 120.8(4) . . ?
C01C C016 C00S 131.0(4) . . ?
F3 C017 F1 105.6(4) . . ?
F3 C017 C00O 114.1(4) . . ?
F1 C017 C00O 111.9(4) . . ?
F2 C017 F3 106.0(4) . . ?
F2 C017 F1 106.1(4) . . ?
F2 C017 C00O 112.4(4) . . ?
C01H C018 S01 120.7(4) . . ?
C01H C018 C01Q 119.4(4) . . ?
C01Q C018 S01 119.8(4) . . ?
C014 C019 H019 119.2 . . ?
C01V C019 C014 121.6(5) . . ?
C01V C019 H019 119.2 . . ?
C00M C01A H01A 120.4 . . ?
C00M C01A C01O 119.2(4) . . ?
C01O C01A H01A 120.4 . . ?
C016 C01C H01C 120.6 . . ?
C01U C01C C016 118.8(4) . . ?
C01U C01C H01C 120.6 . . ?
C014 C01E H01E 119.2 . . ?
C01L C01E C014 121.5(4) . . ?
C01L C01E H01E 119.2 . . ?
C010 C01G H01G 120.3 . . ?
C01W C01G C010 119.3(4) . . ?
C01W C01G H01G 120.3 . . ?
C018 C01H H01H 119.9 . . ?
C018 C01H C01T 120.2(5) . . ?
C01T C01H H01H 119.9 . . ?
C01T C01K C02A 122.5(6) . . ?
C023 C01K C01T 116.9(5) . . ?
C023 C01K C02A 120.7(6) . . ?
C01E C01L H01L 119.9 . . ?
C01E C01L C01S 120.2(5) . . ?
C01S C01L H01L 119.9 . . ?
C00T C01M H01M 121.3 . . ?
C020 C01M C00T 117.3(5) . . ?
C020 C01M H01M 121.3 . . ?
C01A C01O H01O 119.6 . . ?
C020 C01O C01A 120.8(4) . . ?
C020 C01O H01O 119.6 . . ?
C018 C01Q H01Q 120.3 . . ?
C023 C01Q C018 119.4(5) . . ?
C023 C01Q H01Q 120.3 . . ?
C01L C01S H01S 120.5 . . ?
C01V C01S C01L 119.0(5) . . ?
C01V C01S H01S 120.5 . . ?
C01H C01T C01K 121.9(5) . . ?
C01H C01T H01T 119.1 . . ?
C01K C01T H01T 119.1 . . ?
C01C C01U H01U 119.8 . . ?
C01C C01U C01W 120.3(5) . . ?
C01W C01U H01U 119.8 . . ?
C019 C01V H01V 119.6 . . ?
C01S C01V C019 120.8(5) . . ?
C01S C01V H01V 119.6 . . ?
C01G C01W C01U 121.6(4) . . ?
C01G C01W H01W 119.2 . . ?
C01U C01W H01W 119.2 . . ?
C01M C020 H020 119.4 . . ?
C01O C020 C01M 121.2(5) . . ?
C01O C020 H020 119.4 . . ?
N00I C022 H02A 109.5 . . ?
N00I C022 H02B 109.5 . . ?
N00I C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01K C023 C01Q 122.1(5) . . ?
C01K C023 H023 118.9 . . ?
C01Q C023 H023 118.9 . . ?
C01K C02A H02D 109.5 . . ?
C01K C02A H02E 109.5 . . ?
C01K C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
O00G S02 N00J 112.08(19) . . ?
O00G S02 C01Y 107.9(3) . . ?
O00K S02 O00G 118.3(3) . . ?
O00K S02 N00J 108.0(2) . . ?
O00K S02 C01Y 110.2(3) . . ?
N00J S02 C01Y 98.6(2) . . ?
C00V N00E C00X 111.4(3) . . ?
C00V N00E H00E 107(5) . . ?
C00X N00E H00E 104(5) . . ?
C00R N00H C01F 109.3(4) . . ?
C00R N00H C026 123.5(4) . . ?
C01F N00H C026 126.9(4) . . ?
C00N N00J S02 124.8(3) . . ?
N00J C00N C00Z 118.5(4) . . ?
N00J C00N C013 133.7(4) . . ?
C013 C00N C00Z 107.6(3) . . ?
H00C C00P H00F 108.9 . . ?
C00Z C00P H00C 110.9 . . ?
C00Z C00P H00F 110.9 . . ?
C015 C00P H00C 110.9 . . ?
C015 C00P H00F 110.9 . . ?
C015 C00P C00Z 104.2(3) . . ?
O007 C00R N00H 124.7(4) . . ?
O007 C00R C00X 126.7(4) . . ?
N00H C00R C00X 108.6(4) . . ?
N00E C00V H00V 109.0 . . ?
N00E C00V C012 105.6(4) . . ?
N00E C00V C01D 110.6(4) . . ?
C012 C00V H00V 109.0 . . ?
C01D C00V H00V 109.0 . . ?
C01D C00V C012 113.5(3) . . ?
N00E C00X C00R 113.0(3) . . ?
N00E C00X C00Z 103.2(3) . . ?
N00E C00X C01B 116.0(4) . . ?
C00R C00X C00Z 111.4(3) . . ?
C01B C00X C00R 101.1(4) . . ?
C01B C00X C00Z 112.5(3) . . ?
C00N C00Z C00P 102.2(3) . . ?
C00N C00Z C00X 112.2(3) . . ?
C00N C00Z C012 115.6(3) . . ?
C00P C00Z C00X 111.0(3) . . ?
C012 C00Z C00P 115.9(3) . . ?
C012 C00Z C00X 100.4(3) . . ?
C01N C011 C012 121.9(4) . . ?
C01N C011 C01P 118.1(5) . . ?
C01P C011 C012 120.0(4) . . ?
C00V C012 C00Z 102.6(3) . . ?
C00V C012 H012 107.3 . . ?
C00Z C012 H012 107.3 . . ?
C011 C012 C00V 117.0(4) . . ?
C011 C012 C00Z 114.9(3) . . ?
C011 C012 H012 107.3 . . ?
C015 C013 C00N 108.0(4) . . ?
C015 C013 C01R 120.0(4) . . ?
C01R C013 C00N 132.0(4) . . ?
C013 C015 C00P 111.7(3) . . ?
C013 C015 C01J 120.3(4) . . ?
C01J C015 C00P 127.9(4) . . ?
C01F C01B C00X 108.0(4) . . ?
C01F C01B C01I 119.9(4) . . ?
C01I C01B C00X 132.1(5) . . ?
F004 C01D F006 105.8(4) . . ?
F004 C01D F00A 106.5(4) . . ?
F004 C01D C00V 113.9(4) . . ?
F006 C01D F00A 106.1(4) . . ?
F006 C01D C00V 112.1(4) . . ?
F00A C01D C00V 111.9(4) . . ?
C01B C01F N00H 110.6(4) . . ?
C01B C01F C021 122.6(5) . . ?
C021 C01F N00H 126.7(5) . . ?
C01B C01I H01I 121.0 . . ?
C027 C01I C01B 118.0(5) . . ?
C027 C01I H01I 121.0 . . ?
C015 C01J H01J 120.8 . . ?
C01X C01J C015 118.4(5) . . ?
C01X C01J H01J 120.8 . . ?
C011 C01N H01N 118.8 . . ?
C028 C01N C011 122.3(5) . . ?
C028 C01N H01N 118.8 . . ?
C011 C01P H01P 119.9 . . ?
C029 C01P C011 120.2(5) . . ?
C029 C01P H01P 119.9 . . ?
C013 C01R H01R 120.5 . . ?
C01Z C01R C013 118.9(5) . . ?
C01Z C01R H01R 120.5 . . ?
C01J C01X H01X 119.3 . . ?
C01J C01X C01Z 121.3(5) . . ?
C01Z C01X H01X 119.3 . . ?
C02B C01Y S02 121.1(5) . . ?
C02E C01Y S02 119.7(5) . . ?
C02E C01Y C02B 119.2(6) . . ?
C01R C01Z C01X 121.0(5) . . ?
C01R C01Z H01Z 119.5 . . ?
C01X C01Z H01Z 119.5 . . ?
C01F C021 H021 121.7 . . ?
C01F C021 C024 116.6(6) . . ?
C024 C021 H021 121.7 . . ?
C021 C024 H024 119.2 . . ?
C027 C024 C021 121.6(6) . . ?
C027 C024 H024 119.2 . . ?
C028 C025 H025 119.3 . . ?
C028 C025 C029 121.4(6) . . ?
C029 C025 H025 119.3 . . ?
N00H C026 H02G 109.5 . . ?
N00H C026 H02H 109.5 . . ?
N00H C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C01I C027 H027 119.4 . . ?
C024 C027 C01I 121.2(6) . . ?
C024 C027 H027 119.4 . . ?
C01N C028 H028 120.7 . . ?
C025 C028 C01N 118.5(6) . . ?
C025 C028 H028 120.7 . . ?
C01P C029 H029 120.3 . . ?
C025 C029 C01P 119.5(5) . . ?
C025 C029 H029 120.3 . . ?
C01Y C02B H02J 120.1 . . ?
C01Y C02B C02D 119.8(7) . . ?
C02D C02B H02J 120.1 . . ?
C02D C02C C02F 122.4(11) . . ?
C02G C02C C02D 117.5(9) . . ?
C02G C02C C02F 119.9(11) . . ?
C02B C02D H02K 119.0 . . ?
C02C C02D C02B 122.0(9) . . ?
C02C C02D H02K 119.0 . . ?
C01Y C02E H02L 120.8 . . ?
C01Y C02E C02G 118.3(8) . . ?
C02G C02E H02L 120.8 . . ?
C02C C02F H02M 109.5 . . ?
C02C C02F H02N 109.5 . . ?
C02C C02F H02O 109.5 . . ?
H02M C02F H02N 109.5 . . ?
H02M C02F H02O 109.5 . . ?
H02N C02F H02O 109.5 . . ?
C02C C02G C02E 123.0(10) . . ?
C02C C02G H02P 118.5 . . ?
C02E C02G H02P 118.5 . . ?

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
S01 N00F C00S C00L 176.0(3) . . . . ?
S01 N00F C00S C016 -0.7(7) . . . . ?
S01 C018 C01H C01T -174.8(4) . . . . ?
S01 C018 C01Q C023 174.9(4) . . . . ?
O00B S01 N00F C00S 87.9(4) . . . . ?
O00B S01 C018 C01H -149.9(4) . . . . ?
O00B S01 C018 C01Q 33.6(4) . . . . ?
O00C S01 N00F C00S -44.8(4) . . . . ?
O00C S01 C018 C01H -18.2(4) . . . . ?
O00C S01 C018 C01Q 165.4(4) . . . . ?
N00D C00O C00Q C00L -30.9(4) . . . . ?
N00D C00O C00Q C014 -159.7(3) . . . . ?
N00D C00O C017 F3 -58.6(5) . . . . ?
N00D C00O C017 F1 61.3(5) . . . . ?
N00D C00O C017 F2 -179.4(4) . . . . ?
N00D C00W C00Y O005 -50.2(5) . . . . ?
N00D C00W C00Y N00I 126.9(4) . . . . ?
N00F S01 C018 C01H 98.5(4) . . . . ?
N00F S01 C018 C01Q -78.0(4) . . . . ?
N00F C00S C016 C010 162.0(4) . . . . ?
N00F C00S C016 C01C -20.8(8) . . . . ?
N00I C00T C01M C020 179.5(4) . . . . ?
C00L C00Q C014 C019 95.2(4) . . . . ?
C00L C00Q C014 C01E -83.2(5) . . . . ?
C00L C00S C016 C010 -14.9(4) . . . . ?
C00L C00S C016 C01C 162.3(4) . . . . ?
C00L C00U C010 C016 20.0(4) . . . . ?
C00L C00U C010 C01G -160.7(4) . . . . ?
C00L C00W C00Y O005 65.5(5) . . . . ?
C00L C00W C00Y N00I -117.4(4) . . . . ?
C00M C00T C01M C020 0.7(7) . . . . ?
C00M C00W C00Y O005 -170.5(4) . . . . ?
C00M C00W C00Y N00I 6.5(4) . . . . ?
C00M C01A C01O C020 0.6(7) . . . . ?
C00O N00D C00W C00L 17.7(4) . . . . ?
C00O N00D C00W C00M -107.2(4) . . . . ?
C00O N00D C00W C00Y 140.8(3) . . . . ?
C00O C00Q C014 C019 -143.5(4) . . . . ?
C00O C00Q C014 C01E 38.1(6) . . . . ?
C00Q C00L C00S N00F -25.5(5) . . . . ?
C00Q C00L C00S C016 152.0(3) . . . . ?
C00Q C00L C00U C010 -152.6(3) . . . . ?
C00Q C00L C00W N00D -35.9(3) . . . . ?
C00Q C00L C00W C00M 88.7(4) . . . . ?
C00Q C00L C00W C00Y -154.6(3) . . . . ?
C00Q C00O C017 F3 59.5(5) . . . . ?
C00Q C00O C017 F1 179.4(4) . . . . ?
C00Q C00O C017 F2 -61.3(5) . . . . ?
C00Q C014 C019 C01V -178.1(4) . . . . ?
C00Q C014 C01E C01L 179.9(4) . . . . ?
C00S C00L C00Q C00O 161.4(3) . . . . ?
C00S C00L C00Q C014 -69.9(4) . . . . ?
C00S C00L C00U C010 -27.0(4) . . . . ?
C00S C00L C00W N00D -159.3(3) . . . . ?
C00S C00L C00W C00M -34.7(5) . . . . ?
C00S C00L C00W C00Y 82.0(4) . . . . ?
C00S C016 C01C C01U -177.0(4) . . . . ?
C00T N00I C00Y O005 170.2(4) . . . . ?
C00T N00I C00Y C00W -6.8(4) . . . . ?
C00T C00M C00W N00D -120.5(4) . . . . ?
C00T C00M C00W C00L 120.6(4) . . . . ?
C00T C00M C00W C00Y -4.0(4) . . . . ?
C00T C00M C01A C01O -0.1(6) . . . . ?
C00T C01M C020 C01O -0.2(8) . . . . ?
C00U C00L C00Q C00O -80.5(4) . . . . ?
C00U C00L C00Q C014 48.2(4) . . . . ?
C00U C00L C00S N00F -151.7(4) . . . . ?
C00U C00L C00S C016 25.8(4) . . . . ?
C00U C00L C00W N00D 88.0(4) . . . . ?
C00U C00L C00W C00M -147.4(4) . . . . ?
C00U C00L C00W C00Y -30.7(5) . . . . ?
C00U C010 C016 C00S -3.4(5) . . . . ?
C00U C010 C016 C01C 179.1(4) . . . . ?
C00U C010 C01G C01W -179.2(5) . . . . ?
C00W N00D C00O C00Q 8.0(4) . . . . ?
C00W N00D C00O C017 130.1(4) . . . . ?
C00W C00L C00Q C00O 40.2(3) . . . . ?
C00W C00L C00Q C014 168.9(3) . . . . ?
C00W C00L C00S N00F 89.3(4) . . . . ?
C00W C00L C00S C016 -93.1(4) . . . . ?
C00W C00L C00U C010 92.5(4) . . . . ?
C00W C00M C00T N00I 0.3(4) . . . . ?
C00W C00M C00T C01M 179.3(4) . . . . ?
C00W C00M C01A C01O -179.9(4) . . . . ?
C00Y N00I C00T C00M 4.2(5) . . . . ?
C00Y N00I C00T C01M -174.7(4) . . . . ?
C010 C016 C01C C01U -0.1(7) . . . . ?
C010 C01G C01W C01U 0.5(8) . . . . ?
C014 C019 C01V C01S -1.6(8) . . . . ?
C014 C01E C01L C01S -2.1(7) . . . . ?
C016 C010 C01G C01W 0.1(7) . . . . ?
C016 C01C C01U C01W 0.7(8) . . . . ?
C017 C00O C00Q C00L -151.0(4) . . . . ?
C017 C00O C00Q C014 80.2(5) . . . . ?
C018 S01 N00F C00S -158.4(4) . . . . ?
C018 C01H C01T C01K 1.2(8) . . . . ?
C018 C01Q C023 C01K -1.1(8) . . . . ?
C019 C014 C01E C01L 1.4(6) . . . . ?
C01A C00M C00T N00I -179.6(4) . . . . ?
C01A C00M C00T C01M -0.6(6) . . . . ?
C01A C00M C00W N00D 59.3(5) . . . . ?
C01A C00M C00W C00L -59.5(6) . . . . ?
C01A C00M C00W C00Y 175.9(4) . . . . ?
C01A C01O C020 C01M -0.5(8) . . . . ?
C01C C01U C01W C01G -0.9(9) . . . . ?
C01E C014 C019 C01V 0.5(7) . . . . ?
C01E C01L C01S C01V 1.0(8) . . . . ?
C01G C010 C016 C00S 177.2(4) . . . . ?
C01G C010 C016 C01C -0.3(6) . . . . ?
C01H C018 C01Q C023 -1.6(7) . . . . ?
C01L C01S C01V C019 0.9(8) . . . . ?
C01Q C018 C01H C01T 1.6(7) . . . . ?
C01T C01K C023 C01Q 3.7(8) . . . . ?
C022 N00I C00T C00M 174.3(4) . . . . ?
C022 N00I C00T C01M -4.6(7) . . . . ?
C022 N00I C00Y O005 -0.3(7) . . . . ?
C022 N00I C00Y C00W -177.4(4) . . . . ?
C023 C01K C01T C01H -3.7(8) . . . . ?
C02A C01K C01T C01H 177.2(5) . . . . ?
C02A C01K C023 C01Q -177.2(5) . . . . ?
S02 N00J C00N C00Z -173.6(3) . . . . ?
S02 N00J C00N C013 1.0(7) . . . . ?
S02 C01Y C02B C02D -178.2(5) . . . . ?
S02 C01Y C02E C02G 179.3(7) . . . . ?
O007 C00R C00X N00E 40.6(6) . . . . ?
O007 C00R C00X C00Z -75.1(5) . . . . ?
O007 C00R C00X C01B 165.2(4) . . . . ?
O00G S02 N00J C00N 45.0(5) . . . . ?
O00G S02 C01Y C02B 179.7(5) . . . . ?
O00G S02 C01Y C02E 1.6(7) . . . . ?
O00K S02 N00J C00N -87.0(4) . . . . ?
O00K S02 C01Y C02B -49.8(5) . . . . ?
O00K S02 C01Y C02E 132.1(6) . . . . ?
N00E C00V C012 C00Z 32.8(4) . . . . ?
N00E C00V C012 C011 159.5(3) . . . . ?
N00E C00V C01D F004 56.6(5) . . . . ?
N00E C00V C01D F006 176.7(4) . . . . ?
N00E C00V C01D F00A -64.2(5) . . . . ?
N00E C00X C00Z C00N 157.3(3) . . . . ?
N00E C00X C00Z C00P -89.1(4) . . . . ?
N00E C00X C00Z C012 34.0(3) . . . . ?
N00E C00X C01B C01F 136.0(4) . . . . ?
N00E C00X C01B C01I -45.6(6) . . . . ?
N00H C00R C00X N00E -140.1(4) . . . . ?
N00H C00R C00X C00Z 104.2(4) . . . . ?
N00H C00R C00X C01B -15.4(4) . . . . ?
N00H C01F C021 C024 -174.6(4) . . . . ?
N00J S02 C01Y C02B 63.1(5) . . . . ?
N00J S02 C01Y C02E -115.1(6) . . . . ?
N00J C00N C00Z C00P 151.9(4) . . . . ?
N00J C00N C00Z C00X -89.2(4) . . . . ?
N00J C00N C00Z C012 25.1(5) . . . . ?
N00J C00N C013 C015 -159.8(5) . . . . ?
N00J C00N C013 C01R 20.8(9) . . . . ?
C00N C00Z C012 C00V -161.0(3) . . . . ?
C00N C00Z C012 C011 70.9(4) . . . . ?
C00N C013 C015 C00P 0.8(5) . . . . ?
C00N C013 C015 C01J 177.5(4) . . . . ?
C00N C013 C01R C01Z -177.9(5) . . . . ?
C00P C00Z C012 C00V 79.5(4) . . . . ?
C00P C00Z C012 C011 -48.6(5) . . . . ?
C00P C015 C01J C01X 177.4(4) . . . . ?
C00R N00H C01F C01B -3.0(5) . . . . ?
C00R N00H C01F C021 173.2(5) . . . . ?
C00R C00X C00Z C00N -81.1(4) . . . . ?
C00R C00X C00Z C00P 32.5(5) . . . . ?
C00R C00X C00Z C012 155.6(3) . . . . ?
C00R C00X C01B C01F 13.5(4) . . . . ?
C00R C00X C01B C01I -168.2(4) . . . . ?
C00V N00E C00X C00R -135.3(4) . . . . ?
C00V N00E C00X C00Z -14.8(4) . . . . ?
C00V N00E C00X C01B 108.6(4) . . . . ?
C00X N00E C00V C012 -10.8(4) . . . . ?
C00X N00E C00V C01D -134.0(4) . . . . ?
C00X C00Z C012 C00V -40.1(3) . . . . ?
C00X C00Z C012 C011 -168.2(3) . . . . ?
C00X C01B C01F N00H -7.4(5) . . . . ?
C00X C01B C01F C021 176.2(4) . . . . ?
C00X C01B C01I C027 -176.6(4) . . . . ?
C00Z C00N C013 C015 15.2(5) . . . . ?
C00Z C00N C013 C01R -164.2(5) . . . . ?
C00Z C00P C015 C013 -16.1(5) . . . . ?
C00Z C00P C015 C01J 167.5(4) . . . . ?
C00Z C00X C01B C01F -105.5(4) . . . . ?
C00Z C00X C01B C01I 72.9(6) . . . . ?
C011 C01N C028 C025 -0.4(8) . . . . ?
C011 C01P C029 C025 0.3(8) . . . . ?
C012 C00V C01D F004 -61.9(6) . . . . ?
C012 C00V C01D F006 58.2(6) . . . . ?
C012 C00V C01D F00A 177.3(4) . . . . ?
C012 C011 C01N C028 -177.7(5) . . . . ?
C012 C011 C01P C029 177.7(4) . . . . ?
C013 C00N C00Z C00P -24.0(4) . . . . ?
C013 C00N C00Z C00X 94.9(4) . . . . ?
C013 C00N C00Z C012 -150.8(3) . . . . ?
C013 C015 C01J C01X 1.2(7) . . . . ?
C013 C01R C01Z C01X -0.9(8) . . . . ?
C015 C00P C00Z C00N 23.6(4) . . . . ?
C015 C00P C00Z C00X -96.2(4) . . . . ?
C015 C00P C00Z C012 150.1(3) . . . . ?
C015 C013 C01R C01Z 2.8(7) . . . . ?
C015 C01J C01X C01Z 0.7(8) . . . . ?
C01B C00X C00Z C00N 31.6(5) . . . . ?
C01B C00X C00Z C00P 145.2(4) . . . . ?
C01B C00X C00Z C012 -91.7(4) . . . . ?
C01B C01F C021 C024 1.3(7) . . . . ?
C01B C01I C027 C024 0.3(8) . . . . ?
C01D C00V C012 C00Z 154.1(4) . . . . ?
C01D C00V C012 C011 -79.1(5) . . . . ?
C01F N00H C00R O007 -168.6(4) . . . . ?
C01F N00H C00R C00X 12.0(5) . . . . ?
C01F C01B C01I C027 1.6(7) . . . . ?
C01F C021 C024 C027 0.6(8) . . . . ?
C01I C01B C01F N00H 174.0(4) . . . . ?
C01I C01B C01F C021 -2.4(7) . . . . ?
C01J C01X C01Z C01R -0.9(9) . . . . ?
C01N C011 C012 C00V -33.5(6) . . . . ?
C01N C011 C012 C00Z 87.0(5) . . . . ?
C01N C011 C01P C029 -1.9(7) . . . . ?
C01P C011 C012 C00V 146.9(4) . . . . ?
C01P C011 C012 C00Z -92.6(5) . . . . ?
C01P C011 C01N C028 1.9(7) . . . . ?
C01R C013 C015 C00P -179.7(4) . . . . ?
C01R C013 C015 C01J -3.0(6) . . . . ?
C01Y S02 N00J C00N 158.4(4) . . . . ?
C01Y C02B C02D C02C -3.3(11) . . . . ?
C01Y C02E C02G C02C 1.0(17) . . . . ?
C021 C024 C027 C01I -1.4(9) . . . . ?
C026 N00H C00R O007 6.0(7) . . . . ?
C026 N00H C00R C00X -173.3(4) . . . . ?
C026 N00H C01F C01B -177.5(5) . . . . ?
C026 N00H C01F C021 -1.2(8) . . . . ?
C028 C025 C029 C01P 1.3(9) . . . . ?
C029 C025 C028 C01N -1.3(9) . . . . ?
C02B C01Y C02E C02G 1.1(12) . . . . ?
C02D C02C C02G C02E -4.1(18) . . . . ?
C02E C01Y C02B C02D 0.0(10) . . . . ?
C02F C02C C02D C02B -179.8(6) . . . . ?
C02F C02C C02G C02E -179.2(9) . . . . ?
C02G C02C C02D C02B 5.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)

####################################################################### 
# 
# 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_exp_3300
_database_code_depnum_ccdc_archive 'CCDC 2047915'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 F3 N3 O4 S2'
_chemical_formula_sum            'C34 H28 F3 N3 O4 S2'
_chemical_formula_weight         663.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.2368(7)
_cell_length_b                   11.0840(5)
_cell_length_c                   14.3042(6)
_cell_angle_alpha                89.713(4)
_cell_angle_beta                 80.773(4)
_cell_angle_gamma                69.781(5)
_cell_volume                     1501.07(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6740
_cell_measurement_theta_min      4.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  34.00   0.50    0.13    --  -43.30  37.00  90.00  176
  2  ω    -66.00  25.00   0.50    0.13    --  -43.30 100.00 164.00  182
  3  ω     43.00  68.00   0.50    0.13    --   43.30-100.00  59.00   50
  4  ω     -2.00  35.00   0.50    0.13    --   43.30-100.00  59.00   74
  5  ω     73.00  98.00   0.50    0.51    --  109.88-100.00  59.00   50
  6  ω    107.00 133.00   0.50    0.51    --  109.88 -77.00  60.00   52
  7  ω     83.00 130.00   0.50    0.51    --  109.88 -45.00  90.00   94
  8  ω     74.00 100.00   0.50    0.51    --  109.88 -77.00  60.00   52
  9  ω     47.00 108.00   0.50    0.51    --  109.88 -94.00  90.00  122
 10  ω     38.00 120.00   0.50    0.51    --  109.88-125.00  30.00  164
 11  ω     65.00  91.00   0.50    0.51    --  109.88 -94.00-120.00   52
 12  ω     73.00  98.00   0.50    0.51    --  109.88 -94.00-180.00   50
 13  ω     38.00 110.00   0.50    0.51    --  109.88-125.00 -60.00  144
 14  ω     48.00 118.00   0.50    0.51    --  109.88-125.00 -30.00  140
 15  ω     37.00  67.00   0.50    0.51    --  109.88 -77.00  60.00   60
 16  ω     35.00  79.00   0.50    0.51    --  109.88 -45.00  90.00   88
 17  ω    115.00 175.00   0.50    0.51    --  109.88  45.00   0.00  120
 18  ω    122.00 175.00   0.50    0.51    --  109.88 100.00 164.00  106
 19  ω     92.00 171.00   0.50    0.51    --  109.88 125.00  90.00  158
 20  ω     98.00 174.00   0.50    0.51    --  109.88  61.00  60.00  152
 21  ω     97.00 139.00   0.50    0.51    --  109.88 125.00-120.00   84
 22  ω     92.00 140.00   0.50    0.51    --  109.88  61.00-120.00   96
 23  ω     44.00  70.00   0.50    0.51    --  109.88 -94.00-150.00   52
 24  ω    -30.00  62.00   0.50    0.13    --   43.30 -57.00-120.00  184
 25  ω    -74.00 -49.00   0.50    0.51    --  -90.25 100.00 164.00   50
 26  ω    -92.00 -21.00   0.50    0.51    --  -90.25 125.00   0.00  142
 27  ω   -131.00 -84.00   0.50    0.51    --  -90.25 -61.00 150.00   94
 28  ω   -114.00 -64.00   0.50    0.51    --  -90.25 -77.00 120.00  100
 29  ω   -112.00 -85.00   0.50    0.13    --  -43.30-125.00  30.00   54
 30  ω   -119.00 -82.00   0.50    0.51    --  -90.25-100.00  59.00   74
 31  ω   -116.00 -91.00   0.50    0.51    --  -90.25 -94.00 150.00   50
 32  ω   -144.00-118.00   0.50    0.51    --  -90.25 -77.00 120.00   52
 33  ω   -153.00 -83.00   0.50    0.51    --  -90.25 -94.00  30.00  140
 34  ω   -150.00-125.00   0.50    0.51    --  -90.25 -94.00 150.00   50
 35  ω   -116.00 -74.00   0.50    0.13    --  -43.30-125.00-150.00   84
 36  ω   -108.00 -81.00   0.50    0.13    --  -43.30-125.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0979438000
_diffrn_orient_matrix_UB_12      -0.1357875000
_diffrn_orient_matrix_UB_13      -0.0394839000
_diffrn_orient_matrix_UB_21      -0.0340902000
_diffrn_orient_matrix_UB_22      -0.0546983000
_diffrn_orient_matrix_UB_23      0.0963737000
_diffrn_orient_matrix_UB_31      -0.1253856000
_diffrn_orient_matrix_UB_32      -0.0239516000
_diffrn_orient_matrix_UB_33      -0.0330741000
_diffrn_oxdiff_ac3_digest_frames 
;
016608b6f4bec936f2352848e554a17525000719101
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0125fe6e44f7a1ef158829943c83eadef2ae19
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4878
_reflns_number_total             5364
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.076
_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)+(0.0451P)²+0.4432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N00B(H00B)
2.b Ternary CH refined with riding coordinates:
 C00F(H00F), C00P(H00P)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01A(H01D)
2.d Idealised Me refined as rotating group:
 C00V(H00A,H00C,H00D), C00Y(H00E,H00H,H00I), C019(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.82242(4) 0.82318(4) 0.84896(3) 0.01994(11) Uani 1 1 d . . . . .
S002 S 0.40009(4) 0.89467(4) 0.67375(3) 0.02061(12) Uani 1 1 d . . . . .
F003 F 0.69445(10) 0.33590(9) 0.81011(6) 0.0233(2) Uani 1 1 d . . . . .
F004 F 0.63503(10) 0.43660(9) 0.94778(6) 0.0228(2) Uani 1 1 d . . . . .
F005 F 0.49901(9) 0.49644(9) 0.84322(7) 0.0244(2) Uani 1 1 d . . . . .
O006 O 0.66278(12) 0.54433(12) 0.33637(8) 0.0248(3) Uani 1 1 d . . . . .
O007 O 0.99986(12) 0.35775(11) 0.74823(8) 0.0226(2) Uani 1 1 d . . . . .
O008 O 0.39038(12) 1.02663(12) 0.67948(9) 0.0278(3) Uani 1 1 d . . . . .
O009 O 0.36276(13) 0.84312(14) 0.59442(8) 0.0316(3) Uani 1 1 d . . . . .
N00A N 1.02742(13) 0.32483(12) 0.58605(9) 0.0177(3) Uani 1 1 d . . . . .
N00B N 0.56535(13) 0.80566(13) 0.67449(9) 0.0181(3) Uani 1 1 d . . . . .
H00B H 0.572007 0.726914 0.682313 0.022 Uiso 1 1 d R . . . .
N00C N 0.70742(13) 0.54602(12) 0.71493(9) 0.0165(3) Uani 1 1 d . . . . .
C00D C 0.63363(16) 0.45332(15) 0.85526(11) 0.0183(3) Uani 1 1 d . . . . .
C00E C 0.72307(15) 0.92866(15) 0.69969(11) 0.0179(3) Uani 1 1 d . . . . .
C00F C 0.63848(15) 0.68132(14) 0.86322(10) 0.0159(3) Uani 1 1 d . . . . .
H00F H 0.537821 0.706540 0.859597 0.019 Uiso 1 1 calc R . . . .
C00G C 0.71491(16) 0.52367(15) 0.49760(11) 0.0175(3) Uani 1 1 d . . . . .
H00G H 0.627557 0.583237 0.524090 0.021 Uiso 1 1 calc R . . . .
C00H C 0.94537(16) 0.37190(15) 0.51459(11) 0.0169(3) Uani 1 1 d . . . . .
C00I C 0.81188(15) 0.47323(14) 0.65600(10) 0.0158(3) Uani 1 1 d . . . . .
C00J C 0.95662(16) 0.37917(15) 0.67331(11) 0.0178(3) Uani 1 1 d . . . . .
C00K C 0.65209(15) 0.83969(14) 0.73068(10) 0.0161(3) Uani 1 1 d . . . . .
C00L C 0.81558(15) 0.46244(14) 0.55377(10) 0.0163(3) Uani 1 1 d . . . . .
C00M C 0.64977(16) 0.69260(15) 0.96794(10) 0.0181(3) Uani 1 1 d . . . . .
C00N C 0.74992(16) 0.49236(15) 0.40017(11) 0.0191(3) Uani 1 1 d . . . . .
C00O C 0.69253(15) 0.77761(15) 0.80950(10) 0.0167(3) Uani 1 1 d . . . . .
C00P C 0.71179(15) 0.54320(15) 0.81708(10) 0.0164(3) Uani 1 1 d . . . . .
H00P H 0.809918 0.508716 0.827613 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.30128(15) 0.86339(16) 0.77795(11) 0.0199(3) Uani 1 1 d . . . . .
C00R C 0.25796(17) 0.94746(16) 0.85743(12) 0.0231(3) Uani 1 1 d . . . . .
H00R H 0.276910 1.023743 0.856111 0.028 Uiso 1 1 calc R . . . .
C00S C 0.27503(17) 0.74811(17) 0.77970(12) 0.0238(3) Uani 1 1 d . . . . .
H00S H 0.305530 0.691716 0.726303 0.029 Uiso 1 1 calc R . . . .
C00T C 0.98042(17) 0.33916(16) 0.41790(11) 0.0205(3) Uani 1 1 d . . . . .
H00T H 1.066875 0.277838 0.391884 0.025 Uiso 1 1 calc R . . . .
C00U C 0.88161(17) 0.40140(16) 0.36180(11) 0.0217(3) Uani 1 1 d . . . . .
H00U H 0.903262 0.382292 0.296683 0.026 Uiso 1 1 calc R . . . .
C00V C 1.16705(16) 0.22511(16) 0.57066(12) 0.0222(3) Uani 1 1 d . . . . .
H00A H 1.159001 0.144035 0.555301 0.033 Uiso 1 1 calc GR . . . .
H00C H 1.207739 0.218951 0.627262 0.033 Uiso 1 1 calc GR . . . .
H00D H 1.226408 0.246641 0.519281 0.033 Uiso 1 1 calc GR . . . .
C00W C 0.77379(18) 0.62730(16) 1.00252(11) 0.0222(3) Uani 1 1 d . . . . .
H00W H 0.849913 0.568991 0.962523 0.027 Uiso 1 1 calc R . . . .
C00X C 0.82161(16) 0.92761(15) 0.75780(11) 0.0203(3) Uani 1 1 d . . . . .
C00Y C 0.52985(17) 0.64219(18) 0.37177(12) 0.0252(4) Uani 1 1 d . . . . .
H00E H 0.478292 0.670799 0.320566 0.038 Uiso 1 1 calc GR . . . .
H00H H 0.545668 0.713529 0.399552 0.038 Uiso 1 1 calc GR . . . .
H00I H 0.476451 0.607876 0.418939 0.038 Uiso 1 1 calc GR . . . .
C00Z C 0.79622(19) 1.07956(17) 0.60367(13) 0.0281(4) Uani 1 1 d . . . . .
H00Z H 0.789167 1.131111 0.551877 0.034 Uiso 1 1 calc R . . . .
C010 C 0.90846(18) 1.00147(17) 0.73961(13) 0.0265(4) Uani 1 1 d . . . . .
H010 H 0.973700 0.999873 0.778412 0.032 Uiso 1 1 calc R . . . .
C011 C 0.70985(17) 1.00706(15) 0.62146(11) 0.0221(3) Uani 1 1 d . . . . .
H011 H 0.644325 1.009983 0.582569 0.026 Uiso 1 1 calc R . . . .
C012 C 0.15638(16) 0.80176(16) 0.94246(12) 0.0226(3) Uani 1 1 d . . . . .
C013 C 0.78486(19) 0.64842(17) 1.09613(12) 0.0259(4) Uani 1 1 d . . . . .
H013 H 0.867669 0.603441 1.118665 0.031 Uiso 1 1 calc R . . . .
C014 C 0.53743(17) 0.77908(17) 1.02910(11) 0.0228(3) Uani 1 1 d . . . . .
H014 H 0.453516 0.822431 1.007321 0.027 Uiso 1 1 calc R . . . .
C015 C 0.89419(19) 1.07660(17) 0.66239(13) 0.0305(4) Uani 1 1 d . . . . .
H015 H 0.950872 1.126513 0.648910 0.037 Uiso 1 1 calc R . . . .
C016 C 0.18569(17) 0.91590(17) 0.93920(12) 0.0238(3) Uani 1 1 d . . . . .
H016 H 0.156319 0.971931 0.992766 0.029 Uiso 1 1 calc R . . . .
C017 C 0.20322(17) 0.71847(16) 0.86158(12) 0.0241(3) Uani 1 1 d . . . . .
H017 H 0.185737 0.641489 0.862842 0.029 Uiso 1 1 calc R . . . .
C018 C 0.6731(2) 0.73612(18) 1.15581(11) 0.0283(4) Uani 1 1 d . . . . .
H018 H 0.681192 0.751129 1.218164 0.034 Uiso 1 1 calc R . . . .
C019 C 0.07522(18) 0.76927(18) 1.03009(13) 0.0278(4) Uani 1 1 d . . . . .
H01A H 0.092385 0.806807 1.085107 0.042 Uiso 1 1 calc GR . . . .
H01B H 0.105309 0.677462 1.033907 0.042 Uiso 1 1 calc GR . . . .
H01C H -0.023885 0.802799 1.027207 0.042 Uiso 1 1 calc GR . . . .
C01A C 0.5489(2) 0.80169(18) 1.12265(12) 0.0288(4) Uani 1 1 d . . . . .
H01D H 0.473450 0.860621 1.162728 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00O 1.7463(15) . ?
S001 C00X 1.7384(16) . ?
S002 O008 1.4332(13) . ?
S002 O009 1.4341(13) . ?
S002 N00B 1.6393(13) . ?
S002 C00Q 1.7660(16) . ?
F003 C00D 1.3483(18) . ?
F004 C00D 1.3370(17) . ?
F005 C00D 1.3331(18) . ?
O006 C00N 1.3642(19) . ?
O006 C00Y 1.431(2) . ?
O007 C00J 1.2155(19) . ?
N00A C00H 1.411(2) . ?
N00A C00J 1.364(2) . ?
N00A C00V 1.457(2) . ?
N00B H00B 0.8599 . ?
N00B C00K 1.4283(19) . ?
N00C C00I 1.275(2) . ?
N00C C00P 1.4688(18) . ?
C00D C00P 1.528(2) . ?
C00E C00K 1.444(2) . ?
C00E C00X 1.403(2) . ?
C00E C011 1.408(2) . ?
C00F H00F 0.9800 . ?
C00F C00M 1.530(2) . ?
C00F C00O 1.516(2) . ?
C00F C00P 1.549(2) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.395(2) . ?
C00G C00N 1.396(2) . ?
C00H C00L 1.390(2) . ?
C00H C00T 1.389(2) . ?
C00I C00J 1.546(2) . ?
C00I C00L 1.461(2) . ?
C00K C00O 1.364(2) . ?
C00M C00W 1.394(2) . ?
C00M C014 1.389(2) . ?
C00N C00U 1.401(2) . ?
C00P H00P 0.9800 . ?
C00Q C00R 1.386(2) . ?
C00Q C00S 1.393(2) . ?
C00R H00R 0.9300 . ?
C00R C016 1.391(2) . ?
C00S H00S 0.9300 . ?
C00S C017 1.381(2) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.384(2) . ?
C00U H00U 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C013 1.390(2) . ?
C00X C010 1.398(2) . ?
C00Y H00E 0.9600 . ?
C00Y H00H 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.382(2) . ?
C00Z C015 1.400(3) . ?
C010 H010 0.9300 . ?
C010 C015 1.376(3) . ?
C011 H011 0.9300 . ?
C012 C016 1.397(2) . ?
C012 C017 1.396(2) . ?
C012 C019 1.503(2) . ?
C013 H013 0.9300 . ?
C013 C018 1.382(3) . ?
C014 H014 0.9300 . ?
C014 C01A 1.393(2) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01A 1.386(3) . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01D 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
C00X S001 C00O 91.68(7) . . ?
O008 S002 O009 121.04(8) . . ?
O008 S002 N00B 107.32(7) . . ?
O008 S002 C00Q 108.67(8) . . ?
O009 S002 N00B 104.82(7) . . ?
O009 S002 C00Q 107.72(8) . . ?
N00B S002 C00Q 106.37(7) . . ?
C00N O006 C00Y 117.26(12) . . ?
C00H N00A C00V 124.81(13) . . ?
C00J N00A C00H 111.57(12) . . ?
C00J N00A C00V 123.53(13) . . ?
S002 N00B H00B 109.6 . . ?
C00K N00B S002 122.90(10) . . ?
C00K N00B H00B 109.8 . . ?
C00I N00C C00P 120.26(13) . . ?
F003 C00D C00P 110.70(12) . . ?
F004 C00D F003 107.04(12) . . ?
F004 C00D C00P 112.03(12) . . ?
F005 C00D F003 106.85(12) . . ?
F005 C00D F004 107.47(12) . . ?
F005 C00D C00P 112.46(12) . . ?
C00X C00E C00K 110.91(14) . . ?
C00X C00E C011 119.35(15) . . ?
C011 C00E C00K 129.69(15) . . ?
C00M C00F H00F 107.1 . . ?
C00M C00F C00P 114.05(12) . . ?
C00O C00F H00F 107.1 . . ?
C00O C00F C00M 109.15(12) . . ?
C00O C00F C00P 111.90(12) . . ?
C00P C00F H00F 107.1 . . ?
C00L C00G H00G 121.2 . . ?
C00L C00G C00N 117.64(14) . . ?
C00N C00G H00G 121.2 . . ?
C00L C00H N00A 110.12(13) . . ?
C00T C00H N00A 128.47(14) . . ?
C00T C00H C00L 121.40(14) . . ?
N00C C00I C00J 129.86(13) . . ?
N00C C00I C00L 124.87(14) . . ?
C00L C00I C00J 105.26(12) . . ?
O007 C00J N00A 126.70(14) . . ?
O007 C00J C00I 127.88(14) . . ?
N00A C00J C00I 105.42(12) . . ?
N00B C00K C00E 121.97(13) . . ?
C00O C00K N00B 123.31(14) . . ?
C00O C00K C00E 113.97(14) . . ?
C00G C00L C00I 131.06(14) . . ?
C00H C00L C00G 121.32(14) . . ?
C00H C00L C00I 107.61(13) . . ?
C00W C00M C00F 122.07(14) . . ?
C014 C00M C00F 119.10(14) . . ?
C014 C00M C00W 118.59(14) . . ?
O006 C00N C00G 124.36(14) . . ?
O006 C00N C00U 115.37(13) . . ?
C00G C00N C00U 120.27(14) . . ?
C00F C00O S001 119.78(11) . . ?
C00K C00O S001 111.53(12) . . ?
C00K C00O C00F 128.68(13) . . ?
N00C C00P C00D 105.39(12) . . ?
N00C C00P C00F 109.37(12) . . ?
N00C C00P H00P 110.1 . . ?
C00D C00P C00F 111.78(12) . . ?
C00D C00P H00P 110.1 . . ?
C00F C00P H00P 110.1 . . ?
C00R C00Q S002 121.03(13) . . ?
C00R C00Q C00S 120.91(15) . . ?
C00S C00Q S002 117.95(12) . . ?
C00Q C00R H00R 120.5 . . ?
C00Q C00R C016 118.93(15) . . ?
C016 C00R H00R 120.5 . . ?
C00Q C00S H00S 120.4 . . ?
C017 C00S C00Q 119.28(15) . . ?
C017 C00S H00S 120.4 . . ?
C00H C00T H00T 121.3 . . ?
C00U C00T C00H 117.38(15) . . ?
C00U C00T H00T 121.3 . . ?
C00N C00U H00U 119.0 . . ?
C00T C00U C00N 121.98(14) . . ?
C00T C00U H00U 119.0 . . ?
N00A C00V H00A 109.5 . . ?
N00A C00V H00C 109.5 . . ?
N00A C00V H00D 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00A C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00M C00W H00W 119.7 . . ?
C013 C00W C00M 120.68(16) . . ?
C013 C00W H00W 119.7 . . ?
C00E C00X S001 111.89(12) . . ?
C010 C00X S001 126.34(13) . . ?
C010 C00X C00E 121.75(15) . . ?
O006 C00Y H00E 109.5 . . ?
O006 C00Y H00H 109.5 . . ?
O006 C00Y H00I 109.5 . . ?
H00E C00Y H00H 109.5 . . ?
H00E C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
C011 C00Z H00Z 119.5 . . ?
C011 C00Z C015 121.02(16) . . ?
C015 C00Z H00Z 119.5 . . ?
C00X C010 H010 121.1 . . ?
C015 C010 C00X 117.78(16) . . ?
C015 C010 H010 121.1 . . ?
C00E C011 H011 120.7 . . ?
C00Z C011 C00E 118.64(16) . . ?
C00Z C011 H011 120.7 . . ?
C016 C012 C019 121.26(16) . . ?
C017 C012 C016 118.25(15) . . ?
C017 C012 C019 120.48(16) . . ?
C00W C013 H013 119.9 . . ?
C018 C013 C00W 120.13(16) . . ?
C018 C013 H013 119.9 . . ?
C00M C014 H014 119.6 . . ?
C00M C014 C01A 120.84(16) . . ?
C01A C014 H014 119.6 . . ?
C00Z C015 H015 119.3 . . ?
C010 C015 C00Z 121.45(16) . . ?
C010 C015 H015 119.3 . . ?
C00R C016 C012 121.31(16) . . ?
C00R C016 H016 119.3 . . ?
C012 C016 H016 119.3 . . ?
C00S C017 C012 121.31(16) . . ?
C00S C017 H017 119.3 . . ?
C012 C017 H017 119.3 . . ?
C013 C018 H018 120.0 . . ?
C013 C018 C01A 119.94(15) . . ?
C01A C018 H018 120.0 . . ?
C012 C019 H01A 109.5 . . ?
C012 C019 H01B 109.5 . . ?
C012 C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C014 C01A H01D 120.1 . . ?
C018 C01A C014 119.81(17) . . ?
C018 C01A H01D 120.1 . . ?


_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 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.788
