# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

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

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2036410'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-10-10 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Br F3 N2 O2'
_chemical_formula_sum            'C22 H18 Br F3 N2 O2'
_chemical_formula_weight         479.29
_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'
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'

_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                   6.2936(3)
_cell_length_b                   14.1248(7)
_cell_length_c                   23.2960(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2070.91(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3427
_cell_measurement_temperature    293.9(3)
_cell_measurement_theta_max      70.7150
_cell_measurement_theta_min      3.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9369
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.371
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   1.00    1.00    --  -34.98  57.00 -30.00   86
  2  ω      1.00  75.00   1.00    1.00    --   34.98 -99.00 150.00   74
  3  ω      1.00  75.00   1.00    1.00    --   34.98 -99.00-120.00   74
  4  ω      1.00  75.00   1.00    1.00    --   34.98 -99.00-150.00   74
  5  ω    -36.00  57.00   1.00    1.00    --   34.98 -38.00-120.00   93
  6  ω      1.00  75.00   1.00    1.00    --   34.98 -99.00 -60.00   74
  7  ω     37.00 127.00   1.00    2.13    --  106.90 -45.00 120.00   90
  8  ω     37.00 110.00   1.00    2.13    --  106.90 -94.00  90.00   73
  9  ω    100.00 178.00   1.00    2.13    --  106.90 111.00  90.00   78
 10  ω     39.00 127.00   1.00    2.13    --  106.90 -61.00-120.00   88
 11  ω     37.00 110.00   1.00    2.13    --  106.90 -94.00-180.00   73
 12  ω    100.00 178.00   1.00    2.13    --  106.90 111.00 -30.00   78
 13  ω     39.00 127.00   1.00    2.13    --  106.90 -61.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0003775000
_diffrn_orient_matrix_UB_12      0.0954418000
_diffrn_orient_matrix_UB_13      -0.0319875000
_diffrn_orient_matrix_UB_21      -0.0735045000
_diffrn_orient_matrix_UB_22      -0.0503755000
_diffrn_orient_matrix_UB_23      -0.0552330000
_diffrn_orient_matrix_UB_31      -0.2333834000
_diffrn_orient_matrix_UB_32      0.0159607000
_diffrn_orient_matrix_UB_33      0.0173396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                3548
_reflns_number_total             3888
_reflns_odcompleteness_completeness 98.45
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.582
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0634
_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)+(0.1153P)²+0.2819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), C00B(H00B), C00D(H00D), C00J(H00J), C00L(H00L), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
2.d Idealised Me refined as rotating group:
 C00Q(H00F,H00G,H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.12504(18) 0.18594(8) 0.06726(4) 0.0877(4) Uani 1 1 d . . . . .
F002 F 0.1802(9) 0.1781(3) 0.3361(3) 0.0932(15) Uani 1 1 d . . . . .
F003 F 0.5099(11) 0.1491(4) 0.3526(2) 0.0999(19) Uani 1 1 d . . . . .
N004 N 0.4038(6) 0.3368(3) 0.37324(18) 0.0396(9) Uani 1 1 d . . . . .
H004 H 0.3089 0.3149 0.3963 0.047 Uiso 1 1 calc R . . . .
O005 O 0.8901(7) 0.3301(5) 0.3784(2) 0.0841(18) Uani 1 1 d . . . . .
O006 O -0.0227(8) 0.4654(4) 0.2172(3) 0.0810(16) Uani 1 1 d . . . . .
F007 F 0.3956(13) 0.1528(3) 0.2665(2) 0.109(2) Uani 1 1 d . . . . .
N008 N 0.7700(8) 0.3738(4) 0.4677(3) 0.0578(13) Uani 1 1 d . . . . .
C009 C 0.7568(9) 0.3651(5) 0.4101(3) 0.0586(15) Uani 1 1 d . . . . .
C00A C 0.3612(9) 0.3270(4) 0.2089(2) 0.0447(11) Uani 1 1 d . . . . .
C00B C 0.5027(12) 0.2771(6) 0.0989(3) 0.0638(17) Uani 1 1 d . . . . .
H00B H 0.5504 0.2578 0.0630 0.077 Uiso 1 1 calc R . . . .
C00C C 0.5487(8) 0.4129(4) 0.3903(2) 0.0462(12) Uani 1 1 d . . . . .
C00D C 0.2971(12) 0.5120(5) 0.4560(3) 0.0629(17) Uani 1 1 d . . . . .
H00D H 0.2075 0.5310 0.4264 0.075 Uiso 1 1 calc R . . . .
C00E C 0.4290(8) 0.2999(4) 0.3151(2) 0.0436(11) Uani 1 1 d . . . . .
H00E H 0.5783 0.3072 0.3040 0.052 Uiso 1 1 calc R . . . .
C00F C 0.3777(14) 0.1937(5) 0.3175(3) 0.0656(17) Uani 1 1 d . . . . .
C00G C 0.2765(8) 0.4566(4) 0.2786(2) 0.0457(11) Uani 1 1 d . . . . .
C00H C 0.2908(8) 0.3502(4) 0.2699(2) 0.0420(11) Uani 1 1 d . . . . .
H00H H 0.1464 0.3252 0.2742 0.050 Uiso 1 1 calc R . . . .
C00I C 0.6028(11) 0.4290(4) 0.4896(3) 0.0523(13) Uani 1 1 d . . . . .
C00J C 0.2335(9) 0.2762(4) 0.1716(3) 0.0485(12) Uani 1 1 d . . . . .
H00J H 0.0981 0.2574 0.1828 0.058 Uiso 1 1 calc R . . . .
C00K C 0.4708(9) 0.4561(4) 0.4451(2) 0.0450(11) Uani 1 1 d . . . . .
C00L C 0.4032(9) 0.5129(4) 0.3097(2) 0.0488(12) Uani 1 1 d . . . . .
H00L H 0.3665 0.5766 0.3112 0.059 Uiso 1 1 calc R . . . .
C00M C 0.3073(10) 0.2539(4) 0.1182(2) 0.0533(14) Uani 1 1 d . . . . .
C00N C 0.5963(9) 0.4841(5) 0.3419(3) 0.0530(13) Uani 1 1 d . . . . .
H00A H 0.6620 0.5400 0.3584 0.064 Uiso 1 1 calc R . . . .
H00C H 0.6972 0.4560 0.3154 0.064 Uiso 1 1 calc R . . . .
C00O C 0.1032(9) 0.5045(5) 0.2479(3) 0.0586(15) Uani 1 1 d . . . . .
H00O H 0.0899 0.5697 0.2526 0.070 Uiso 1 1 calc R . . . .
C00P C 0.6304(11) 0.3313(6) 0.1355(3) 0.0691(19) Uani 1 1 d . . . . .
H00P H 0.7632 0.3516 0.1230 0.083 Uiso 1 1 calc R . . . .
C00Q C 0.9324(11) 0.3276(7) 0.5024(4) 0.083(3) Uani 1 1 d . . . . .
H00F H 1.0171 0.2873 0.4784 0.124 Uiso 1 1 calc GR . . . .
H00G H 0.8656 0.2904 0.5318 0.124 Uiso 1 1 calc GR . . . .
H00I H 1.0214 0.3747 0.5198 0.124 Uiso 1 1 calc GR . . . .
C00R C 0.5621(10) 0.3550(6) 0.1895(3) 0.0651(18) Uani 1 1 d . . . . .
H00R H 0.6501 0.3901 0.2136 0.078 Uiso 1 1 calc R . . . .
C00S C 0.3918(18) 0.5145(6) 0.5554(3) 0.083(2) Uani 1 1 d . . . . .
H00S H 0.3652 0.5361 0.5924 0.100 Uiso 1 1 calc R . . . .
C00T C 0.2585(17) 0.5394(6) 0.5122(4) 0.085(3) Uani 1 1 d . . . . .
H00T H 0.1389 0.5756 0.5204 0.102 Uiso 1 1 calc R . . . .
C00U C 0.5697(13) 0.4567(6) 0.5451(3) 0.0700(19) Uani 1 1 d . . . . .
H00U H 0.6601 0.4381 0.5746 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
Br01 C00M 1.909(6) . ?
F002 C00F 1.335(10) . ?
F003 C00F 1.326(9) . ?
N004 H004 0.8600 . ?
N004 C00C 1.465(7) . ?
N004 C00E 1.459(6) . ?
O005 C009 1.221(9) . ?
O006 C00O 1.202(8) . ?
F007 C00F 1.326(8) . ?
N008 C009 1.352(9) . ?
N008 C00I 1.404(9) . ?
N008 C00Q 1.457(8) . ?
C009 C00C 1.544(8) . ?
C00A C00H 1.525(7) . ?
C00A C00J 1.384(8) . ?
C00A C00R 1.399(8) . ?
C00B H00B 0.9300 . ?
C00B C00M 1.350(10) . ?
C00B C00P 1.400(10) . ?
C00C C00K 1.498(8) . ?
C00C C00N 1.539(8) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.373(8) . ?
C00D C00T 1.387(10) . ?
C00E H00E 0.9800 . ?
C00E C00F 1.536(9) . ?
C00E C00H 1.540(7) . ?
C00G C00H 1.519(8) . ?
C00G C00L 1.338(8) . ?
C00G C00O 1.470(8) . ?
C00H H00H 0.9800 . ?
C00I C00K 1.381(8) . ?
C00I C00U 1.368(9) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.364(9) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.486(8) . ?
C00N H00A 0.9700 . ?
C00N H00C 0.9700 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.371(9) . ?
C00Q H00F 0.9600 . ?
C00Q H00G 0.9600 . ?
C00Q H00I 0.9600 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.357(12) . ?
C00S C00U 1.406(12) . ?
C00T H00T 0.9300 . ?
C00U H00U 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
C00C N004 H004 121.8 . . ?
C00E N004 H004 121.8 . . ?
C00E N004 C00C 116.4(4) . . ?
C009 N008 C00I 111.4(5) . . ?
C009 N008 C00Q 123.5(7) . . ?
C00I N008 C00Q 125.0(6) . . ?
O005 C009 N008 126.5(6) . . ?
O005 C009 C00C 125.4(6) . . ?
N008 C009 C00C 108.0(6) . . ?
C00J C00A C00H 121.9(5) . . ?
C00J C00A C00R 118.0(5) . . ?
C00R C00A C00H 120.1(5) . . ?
C00M C00B H00B 121.5 . . ?
C00M C00B C00P 116.9(6) . . ?
C00P C00B H00B 121.5 . . ?
N004 C00C C009 106.8(5) . . ?
N004 C00C C00K 109.0(4) . . ?
N004 C00C C00N 113.8(5) . . ?
C00K C00C C009 101.5(5) . . ?
C00K C00C C00N 115.0(5) . . ?
C00N C00C C009 109.8(5) . . ?
C00K C00D H00D 120.8 . . ?
C00K C00D C00T 118.3(7) . . ?
C00T C00D H00D 120.8 . . ?
N004 C00E H00E 108.2 . . ?
N004 C00E C00F 107.0(5) . . ?
N004 C00E C00H 114.2(4) . . ?
C00F C00E H00E 108.2 . . ?
C00F C00E C00H 110.9(5) . . ?
C00H C00E H00E 108.2 . . ?
F002 C00F C00E 111.7(5) . . ?
F003 C00F F002 107.8(7) . . ?
F003 C00F F007 107.0(6) . . ?
F003 C00F C00E 110.8(7) . . ?
F007 C00F F002 107.3(7) . . ?
F007 C00F C00E 112.0(6) . . ?
C00L C00G C00H 128.7(5) . . ?
C00L C00G C00O 115.5(5) . . ?
C00O C00G C00H 115.7(5) . . ?
C00A C00H C00E 112.0(4) . . ?
C00A C00H H00H 106.7 . . ?
C00E C00H H00H 106.7 . . ?
C00G C00H C00A 110.8(5) . . ?
C00G C00H C00E 113.4(5) . . ?
C00G C00H H00H 106.7 . . ?
C00K C00I N008 109.4(5) . . ?
C00U C00I N008 128.0(6) . . ?
C00U C00I C00K 122.6(7) . . ?
C00A C00J H00J 120.2 . . ?
C00M C00J C00A 119.6(5) . . ?
C00M C00J H00J 120.2 . . ?
C00D C00K C00C 130.7(6) . . ?
C00D C00K C00I 120.0(6) . . ?
C00I C00K C00C 109.3(5) . . ?
C00G C00L H00L 116.6 . . ?
C00G C00L C00N 126.7(6) . . ?
C00N C00L H00L 116.6 . . ?
C00B C00M Br01 117.5(5) . . ?
C00B C00M C00J 123.9(6) . . ?
C00J C00M Br01 118.6(5) . . ?
C00C C00N H00A 109.0 . . ?
C00C C00N H00C 109.0 . . ?
C00L C00N C00C 112.9(5) . . ?
C00L C00N H00A 109.0 . . ?
C00L C00N H00C 109.0 . . ?
H00A C00N H00C 107.8 . . ?
O006 C00O C00G 124.5(6) . . ?
O006 C00O H00O 117.7 . . ?
C00G C00O H00O 117.7 . . ?
C00B C00P H00P 119.6 . . ?
C00R C00P C00B 120.8(6) . . ?
C00R C00P H00P 119.6 . . ?
N008 C00Q H00F 109.5 . . ?
N008 C00Q H00G 109.5 . . ?
N008 C00Q H00I 109.5 . . ?
H00F C00Q H00G 109.5 . . ?
H00F C00Q H00I 109.5 . . ?
H00G C00Q H00I 109.5 . . ?
C00A C00R H00R 119.7 . . ?
C00P C00R C00A 120.6(6) . . ?
C00P C00R H00R 119.7 . . ?
C00T C00S H00S 119.4 . . ?
C00T C00S C00U 121.2(7) . . ?
C00U C00S H00S 119.4 . . ?
C00D C00T H00T 119.4 . . ?
C00S C00T C00D 121.3(8) . . ?
C00S C00T H00T 119.4 . . ?
C00I C00U C00S 116.6(7) . . ?
C00I C00U H00U 121.7 . . ?
C00S C00U H00U 121.7 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-09-02
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_5g
_database_code_depnum_ccdc_archive 'CCDC 2036411'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-10-10 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N2 O2 S'
_chemical_formula_sum            'C24 H20 N2 O2 S'
_chemical_formula_weight         400.48
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1897(3)
_cell_length_b                   12.2546(5)
_cell_length_c                   10.5538(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.193(3)
_cell_angle_gamma                90
_cell_volume                     1059.19(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    295.1(4)
_cell_measurement_theta_max      71.0680
_cell_measurement_theta_min      4.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11399
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.462
_diffrn_reflns_theta_min         4.189
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   1.00    1.00    --  -34.98  57.00-180.00   86
  2  ω    -73.00  37.00   1.00    1.00    --  -34.98  19.00  90.00  110
  3  ω     16.00 103.00   1.00    1.00    --   34.98  57.00 -60.00   87
  4  ω     23.00  90.00   1.00    1.00    --   34.98-125.00 -30.00   67
  5  ω    -36.00  57.00   1.00    1.00    --   34.98 -38.00  60.00   93
  6  ω     87.00 175.00   1.00    1.53    --  106.90  61.00-150.00   88
  7  ω    100.00 178.00   1.00    1.53    --  106.90 111.00  60.00   78
  8  ω     39.00 127.00   1.00    1.53    --  106.90 -61.00 -60.00   88
  9  ω     35.00 133.00   1.00    1.53    --  106.90 -30.00  30.00   98
 10  ω    100.00 178.00   1.00    1.53    --  106.90 111.00 -30.00   78
 11  ω     36.00 111.00   1.00    1.53    --  106.90-104.00 -32.00   75
 12  ω    100.00 178.00   1.00    1.53    --  106.90 111.00 -90.00   78
 13  ω     39.00 127.00   1.00    1.53    --  106.90 -61.00 120.00   88
 14  ω     16.00  85.00   1.00    1.00    --   34.98  57.00-180.00   69
 15  ω     16.00 103.00   1.00    1.00    --   34.98  57.00  90.00   87
 16  ω    -44.00 -18.00   1.00    1.00    --  -35.35 -57.00 150.00   26
 17  ω   -100.00 -74.00   1.00    1.00    --  -35.35 -57.00 150.00   26
 18  ω     38.00  70.00   1.00    1.00    --   35.35-125.00  60.00   32
 19  ω     54.00  80.00   1.00    1.00    --   35.35-125.00-180.00   26
 20  ω     86.00 120.00   1.00    1.53    --  106.90  30.00  30.00   34
 21  ω    124.00 161.00   1.00    1.53    --  106.90  30.00  30.00   37
 22  ω     48.00 108.00   1.00    1.53    --  106.90-111.00 120.00   60
 23  ω     72.00 109.00   1.00    1.53    --  106.90 -94.00-180.00   37
 24  ω    110.00 175.00   1.00    1.53    --  106.90  45.00 120.00   65
 25  ω     78.00 103.00   1.00    1.53    --  106.90 -94.00   0.00   25
 26  ω     92.00 123.00   1.00    1.53    --  106.90  61.00  90.00   31
 27  ω     35.00  84.00   1.00    1.53    --  106.90 -30.00-180.00   49
 28  ω     49.00  83.00   1.00    1.53    --  106.90 -94.00 -90.00   34
 29  ω    148.00 177.00   1.00    1.53    --  106.90  45.00 150.00   29
 30  ω    -73.00  37.00   1.00    1.00    --  -35.35  19.00 -30.00  110
 31  ω      7.00 105.00   1.00    1.00    --   35.35  77.00-150.00   98
 32  ω      7.00 105.00   1.00    1.00    --   35.35  77.00  60.00   98
 33  ω      7.00 105.00   1.00    1.00    --   35.35  77.00 -60.00   98
 34  ω      7.00 105.00   1.00    1.00    --   35.35  77.00 120.00   98
 35  ω     23.00  90.00   1.00    1.00    --   35.35-125.00  90.00   67
 36  ω     17.00 104.00   1.00    1.00    --   35.35  57.00  30.00   87
 37  ω     23.00  90.00   1.00    1.00    --   35.35-125.00-150.00   67
 38  ω     81.00 171.00   1.00    1.53    --  106.90  30.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1716143000
_diffrn_orient_matrix_UB_12      0.0392569000
_diffrn_orient_matrix_UB_13      0.0393097000
_diffrn_orient_matrix_UB_21      0.0547349000
_diffrn_orient_matrix_UB_22      -0.0042554000
_diffrn_orient_matrix_UB_23      -0.1394182000
_diffrn_orient_matrix_UB_31      -0.0543116000
_diffrn_orient_matrix_UB_32      0.1193462000
_diffrn_orient_matrix_UB_33      -0.0178889000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_full    0.669
_reflns_Friedel_fraction_max     0.648
_reflns_number_gt                3136
_reflns_number_total             3390
_reflns_odcompleteness_completeness 99.90
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         -0.466
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1088 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.032
_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)+(0.0930P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00B(H00C), C00D(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00L(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00E(H00F), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T)
2.d Idealised Me refined as rotating group:
 C00S(H00I,H00L,H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.67691(10) 0.53651(11) 0.58846(9) 0.0573(3) Uani 1 1 d . . . . .
O002 O 0.3602(3) 0.5280(3) 0.1215(2) 0.0503(7) Uani 1 1 d . . . . .
O003 O 0.4965(4) 0.2328(3) 0.2064(3) 0.0590(8) Uani 1 1 d . . . . .
C004 C 0.2953(3) 0.5150(3) 0.5188(3) 0.0314(7) Uani 1 1 d . . . . .
C005 C 0.3360(4) 0.3642(3) 0.3138(3) 0.0354(7) Uani 1 1 d . . . . .
C006 C 0.1434(4) 0.4684(3) 0.4510(3) 0.0374(7) Uani 1 1 d . . . . .
H00A H 0.0672 0.4411 0.5136 0.045 Uiso 1 1 calc R . . . .
H00B H 0.0895 0.5263 0.4040 0.045 Uiso 1 1 calc R . . . .
C007 C 0.2460(4) 0.6231(3) 0.5894(3) 0.0373(7) Uani 1 1 d . . . . .
H007 H 0.3442 0.6528 0.6300 0.045 Uiso 1 1 calc R . . . .
C008 C 0.3671(4) 0.4390(3) 0.6191(3) 0.0375(7) Uani 1 1 d . . . . .
N009 N 0.0295(5) 0.5932(4) 0.7661(3) 0.0683(12) Uani 1 1 d . . . . .
C00A C 0.5868(4) 0.4652(3) 0.2344(3) 0.0354(7) Uani 1 1 d . . . . .
C00B C 0.4790(4) 0.4376(3) 0.3470(3) 0.0338(7) Uani 1 1 d . . . . .
H00C H 0.5471 0.3974 0.4076 0.041 Uiso 1 1 calc R . . . .
C00C C 0.1877(4) 0.3786(3) 0.3624(3) 0.0381(7) Uani 1 1 d . . . . .
H00D H 0.1064 0.3293 0.3395 0.046 Uiso 1 1 calc R . . . .
C00D C 0.4221(3) 0.5429(3) 0.4147(3) 0.0328(6) Uani 1 1 d . . . . .
H00E H 0.3668 0.5885 0.3514 0.039 Uiso 1 1 calc R . . . .
C00E C 0.3628(5) 0.2683(3) 0.2341(3) 0.0456(8) Uani 1 1 d . . . . .
H00F H 0.2715 0.2322 0.2025 0.055 Uiso 1 1 calc R . . . .
N00F N 0.1284(5) 0.7693(4) 0.4354(4) 0.0713(12) Uani 1 1 d . . . . .
C00G C 0.5247(4) 0.5115(3) 0.1233(3) 0.0390(8) Uani 1 1 d . . . . .
C00H C 0.1809(5) 0.7068(3) 0.5022(4) 0.0480(9) Uani 1 1 d . . . . .
C00I C 0.1236(4) 0.6043(4) 0.6888(3) 0.0430(8) Uani 1 1 d . . . . .
C00J C 0.2700(6) 0.3624(4) 0.6807(3) 0.0530(10) Uani 1 1 d . . . . .
H00J H 0.1612 0.3546 0.6567 0.064 Uiso 1 1 calc R . . . .
C00K C 0.6284(5) 0.5376(4) 0.0246(3) 0.0487(8) Uani 1 1 d . . . . .
H00K H 0.5859 0.5667 -0.0499 0.058 Uiso 1 1 calc R . . . .
C00L C 0.5664(4) 0.6077(4) 0.4655(4) 0.0455(9) Uani 1 1 d . . . . .
H00G H 0.5273 0.6767 0.4988 0.055 Uiso 1 1 calc R . . . .
H00H H 0.6403 0.6236 0.3963 0.055 Uiso 1 1 calc R . . . .
C00M C 0.7938(5) 0.5210(5) 0.0360(4) 0.0625(12) Uani 1 1 d . . . . .
H00M H 0.8630 0.5415 -0.0295 0.075 Uiso 1 1 calc R . . . .
C00N C 0.4920(8) 0.3087(5) 0.8125(4) 0.0770(17) Uani 1 1 d . . . . .
H00N H 0.5331 0.2666 0.8786 0.092 Uiso 1 1 calc R . . . .
C00O C 0.7542(4) 0.4477(4) 0.2427(4) 0.0506(10) Uani 1 1 d . . . . .
H00O H 0.7976 0.4176 0.3163 0.061 Uiso 1 1 calc R . . . .
C00P C 0.8574(5) 0.4739(5) 0.1441(4) 0.0671(14) Uani 1 1 d . . . . .
H00P H 0.9687 0.4600 0.1505 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.3321(8) 0.2979(4) 0.7770(4) 0.0707(14) Uani 1 1 d . . . . .
H00Q H 0.2654 0.2474 0.8174 0.085 Uiso 1 1 calc R . . . .
C00R C 0.5319(5) 0.4482(3) 0.6554(3) 0.0453(9) Uani 1 1 d . . . . .
C00S C 0.2864(5) 0.5603(5) 0.0046(4) 0.0668(14) Uani 1 1 d . . . . .
H00I H 0.3091 0.5067 -0.0592 0.100 Uiso 1 1 calc GR . . . .
H00L H 0.3300 0.6295 -0.0212 0.100 Uiso 1 1 calc GR . . . .
H00R H 0.1705 0.5666 0.0156 0.100 Uiso 1 1 calc GR . . . .
C00T C 0.5919(6) 0.3808(5) 0.7518(4) 0.0664(14) Uani 1 1 d . . . . .
H00T H 0.7014 0.3851 0.7749 0.080 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 C00L 1.805(4) . ?
S001 C00R 1.757(5) . ?
O002 C00G 1.362(4) . ?
O002 C00S 1.428(4) . ?
O003 C00E 1.215(5) . ?
C004 C006 1.543(4) . ?
C004 C007 1.573(5) . ?
C004 C008 1.527(4) . ?
C004 C00D 1.552(4) . ?
C005 C00B 1.517(5) . ?
C005 C00C 1.332(5) . ?
C005 C00E 1.462(5) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C006 C00C 1.490(5) . ?
C007 H007 0.9800 . ?
C007 C00H 1.477(5) . ?
C007 C00I 1.471(4) . ?
C008 C00J 1.392(6) . ?
C008 C00R 1.407(5) . ?
N009 C00I 1.132(5) . ?
C00A C00B 1.521(4) . ?
C00A C00G 1.397(5) . ?
C00A C00O 1.390(5) . ?
C00B H00C 0.9800 . ?
C00B C00D 1.547(5) . ?
C00C H00D 0.9300 . ?
C00D H00E 0.9800 . ?
C00D C00L 1.520(5) . ?
C00E H00F 0.9300 . ?
N00F C00H 1.125(5) . ?
C00G C00K 1.384(5) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.384(6) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.374(6) . ?
C00L H00G 0.9700 . ?
C00L H00H 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.379(6) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.368(9) . ?
C00N C00T 1.365(8) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.381(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R C00T 1.398(6) . ?
C00S H00I 0.9600 . ?
C00S H00L 0.9600 . ?
C00S H00R 0.9600 . ?
C00T H00T 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
C00R S001 C00L 104.43(16) . . ?
C00G O002 C00S 118.0(3) . . ?
C006 C004 C007 108.8(2) . . ?
C006 C004 C00D 107.1(2) . . ?
C008 C004 C006 113.8(3) . . ?
C008 C004 C007 106.5(2) . . ?
C008 C004 C00D 111.6(2) . . ?
C00D C004 C007 108.9(3) . . ?
C00C C005 C00B 122.5(3) . . ?
C00C C005 C00E 117.8(3) . . ?
C00E C005 C00B 119.5(3) . . ?
C004 C006 H00A 109.3 . . ?
C004 C006 H00B 109.3 . . ?
H00A C006 H00B 108.0 . . ?
C00C C006 C004 111.5(3) . . ?
C00C C006 H00A 109.3 . . ?
C00C C006 H00B 109.3 . . ?
C004 C007 H007 107.9 . . ?
C00H C007 C004 112.5(3) . . ?
C00H C007 H007 107.9 . . ?
C00I C007 C004 112.6(3) . . ?
C00I C007 H007 107.9 . . ?
C00I C007 C00H 107.9(3) . . ?
C00J C008 C004 121.1(3) . . ?
C00J C008 C00R 118.4(3) . . ?
C00R C008 C004 120.4(3) . . ?
C00G C00A C00B 122.4(3) . . ?
C00O C00A C00B 119.5(3) . . ?
C00O C00A C00G 118.1(3) . . ?
C005 C00B C00A 113.6(3) . . ?
C005 C00B H00C 106.9 . . ?
C005 C00B C00D 111.6(3) . . ?
C00A C00B H00C 106.9 . . ?
C00A C00B C00D 110.6(3) . . ?
C00D C00B H00C 106.9 . . ?
C005 C00C C006 124.3(3) . . ?
C005 C00C H00D 117.8 . . ?
C006 C00C H00D 117.8 . . ?
C004 C00D H00E 107.4 . . ?
C00B C00D C004 110.3(3) . . ?
C00B C00D H00E 107.4 . . ?
C00L C00D C004 112.8(3) . . ?
C00L C00D C00B 111.3(3) . . ?
C00L C00D H00E 107.4 . . ?
O003 C00E C005 124.3(4) . . ?
O003 C00E H00F 117.9 . . ?
C005 C00E H00F 117.9 . . ?
O002 C00G C00A 115.4(3) . . ?
O002 C00G C00K 124.3(3) . . ?
C00K C00G C00A 120.2(3) . . ?
N00F C00H C007 178.5(5) . . ?
N009 C00I C007 177.9(5) . . ?
C008 C00J H00J 119.4 . . ?
C00Q C00J C008 121.3(4) . . ?
C00Q C00J H00J 119.4 . . ?
C00G C00K H00K 119.8 . . ?
C00M C00K C00G 120.5(4) . . ?
C00M C00K H00K 119.8 . . ?
S001 C00L H00G 109.0 . . ?
S001 C00L H00H 109.0 . . ?
C00D C00L S001 112.8(3) . . ?
C00D C00L H00G 109.0 . . ?
C00D C00L H00H 109.0 . . ?
H00G C00L H00H 107.8 . . ?
C00K C00M H00M 119.9 . . ?
C00K C00M C00P 120.2(4) . . ?
C00P C00M H00M 119.9 . . ?
C00Q C00N H00N 119.7 . . ?
C00T C00N H00N 119.7 . . ?
C00T C00N C00Q 120.6(4) . . ?
C00A C00O H00O 119.2 . . ?
C00P C00O C00A 121.5(4) . . ?
C00P C00O H00O 119.2 . . ?
C00M C00P C00O 119.4(4) . . ?
C00M C00P H00P 120.3 . . ?
C00O C00P H00P 120.3 . . ?
C00J C00Q H00Q 120.2 . . ?
C00N C00Q C00J 119.7(5) . . ?
C00N C00Q H00Q 120.2 . . ?
C008 C00R S001 126.1(3) . . ?
C00T C00R S001 114.8(4) . . ?
C00T C00R C008 119.0(4) . . ?
O002 C00S H00I 109.5 . . ?
O002 C00S H00L 109.5 . . ?
O002 C00S H00R 109.5 . . ?
H00I C00S H00L 109.5 . . ?
H00I C00S H00R 109.5 . . ?
H00L C00S H00R 109.5 . . ?
C00N C00T C00R 120.9(5) . . ?
C00N C00T H00T 119.5 . . ?
C00R C00T H00T 119.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-09-16
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.671
