# 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_yangjx_0109
_database_code_depnum_ccdc_archive 'CCDC 1905967'
loop_
_audit_author_name
_audit_author_address
'Wangsheng Sun'
;Lanzhou University
China
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_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         'C26 H24 N2 O2 S'
_chemical_formula_sum            'C26 H24 N2 O2 S'
_chemical_formula_weight         428.53
_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.3559(2)
_cell_length_b                   9.3559(2)
_cell_length_c                   60.611(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5305.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8250
_cell_measurement_temperature    292.01(10)
_cell_measurement_theta_max      64.6380
_cell_measurement_theta_min      4.7640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            39201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.919
_diffrn_reflns_theta_min         4.783
_diffrn_ambient_temperature      292.01(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00  -52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -76.00  -38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -63.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -84.00  -58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -63.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  154.0000 -145.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   52.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   49.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -71.8715 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   21.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000  -28.0199 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   85.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   82.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   69.0000 -105.0520 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega  131.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 110

#__ type_ start__ end____ width___ exp.time_
 17 omega   53.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00   60.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega  130.00  168.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega  -79.00   14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -51.0000   40.0000 93

#__ type_ start__ end____ width___ exp.time_
 21 omega  -79.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   51.0000 -172.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega   32.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 24 omega  -17.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
 25 omega   84.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 27 omega   76.00  157.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
 28 omega   68.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -30.0000 110

#__ type_ start__ end____ width___ exp.time_
 29 omega  100.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 78
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0233486000
_diffrn_orient_matrix_UB_12      0.0410345000
_diffrn_orient_matrix_UB_13      -0.0243483000
_diffrn_orient_matrix_UB_21      -0.1282919000
_diffrn_orient_matrix_UB_22      -0.0937255000
_diffrn_orient_matrix_UB_23      -0.0066887000
_diffrn_orient_matrix_UB_31      -0.1005353000
_diffrn_orient_matrix_UB_32      0.1290276000
_diffrn_orient_matrix_UB_33      0.0028905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                4236
_reflns_number_total             4996
_reflns_odcompleteness_completeness 99.83
_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.
 
 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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1294 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.079(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      0.891
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1797P)²+3.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2589
_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. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19')
\\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S1') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H20(0.5) H20A(0.3) H21(0.7) H21A(0.5) S1(0.5) C19(0.7) H19(0.7)
 S1'(0.5) C19'(0.3) H19'(0.3)
4.a Ternary CH refined with riding coordinates:
 C15(H15)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C0AA(H0AA), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C20(H20), C20(H20A), C21(H21), C21(H21A),
 C19(H19), C19'(H19')
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
O1 O 0.8409(3) 0.2808(4) 0.64325(6) 0.0645(9) Uani 1 1 d . . . . .
O2 O 0.6185(4) 0.3641(4) 0.65127(6) 0.0612(9) Uani 1 1 d . . . . .
N1 N 0.7389(5) 0.2544(4) 0.58230(6) 0.0571(9) Uani 1 1 d . . . . .
N2 N 0.6541(4) 0.2557(5) 0.61961(6) 0.0552(9) Uani 1 1 d . . . . .
H2 H 0.565131 0.273096 0.617281 0.066 Uiso 1 1 calc R . . . .
C0AA C 0.6693(6) 0.2165(7) 0.56283(9) 0.0689(13) Uani 1 1 d . . . . .
H0AA H 0.604572 0.141621 0.561451 0.083 Uiso 1 1 calc R . . . .
C2 C 0.7099(7) 0.3048(6) 0.54612(9) 0.0712(14) Uani 1 1 d . . . . .
C3 C 0.8142(7) 0.4044(6) 0.55547(9) 0.0702(14) Uani 1 1 d . . . . .
C4 C 0.8933(10) 0.5175(7) 0.54751(13) 0.097(2) Uani 1 1 d . . . . .
H4 H 0.885004 0.545546 0.532848 0.116 Uiso 1 1 calc R . . . .
C5 C 0.9840(10) 0.5878(8) 0.56145(14) 0.101(3) Uani 1 1 d . . . . .
H5 H 1.040171 0.661272 0.555840 0.122 Uiso 1 1 calc R . . . .
C6 C 0.9952(8) 0.5543(7) 0.58327(13) 0.090(2) Uani 1 1 d . . . . .
H6 H 1.056831 0.606313 0.592240 0.108 Uiso 1 1 calc R . . . .
C7 C 0.9152(6) 0.4427(6) 0.59229(10) 0.0696(14) Uani 1 1 d . . . . .
H7 H 0.920798 0.419476 0.607183 0.083 Uiso 1 1 calc R . . . .
C8 C 0.8279(6) 0.3688(5) 0.57807(8) 0.0594(11) Uani 1 1 d . . . . .
C9 C 0.6598(11) 0.2954(9) 0.52309(12) 0.102(2) Uani 1 1 d . . . . .
C10 C 0.752(2) 0.3321(16) 0.5056(2) 0.185(5) Uani 1 1 d . U . . .
H10 H 0.845867 0.361979 0.507996 0.222 Uiso 1 1 calc R . . . .
C11 C 0.687(2) 0.319(2) 0.4819(2) 0.189(6) Uani 1 1 d . U . . .
H11 H 0.739691 0.339716 0.469297 0.226 Uiso 1 1 calc R . . . .
C12 C 0.554(2) 0.2775(19) 0.4811(3) 0.180(6) Uani 1 1 d . U . . .
H12 H 0.502426 0.303782 0.468654 0.216 Uiso 1 1 calc R . . . .
C13 C 0.4889(19) 0.2056(19) 0.4954(3) 0.190(6) Uani 1 1 d . U . . .
H13 H 0.411650 0.147567 0.491782 0.228 Uiso 1 1 calc R . . . .
C14 C 0.5397(16) 0.2177(16) 0.51765(18) 0.158(4) Uani 1 1 d . U . . .
H14 H 0.489788 0.171311 0.528821 0.190 Uiso 1 1 calc R . . . .
C15 C 0.7355(5) 0.1793(5) 0.60327(8) 0.0533(10) Uani 1 1 d . . . . .
H15 H 0.833930 0.171111 0.608633 0.064 Uiso 1 1 calc R . . . .
C16 C 0.6782(5) 0.0336(5) 0.60049(9) 0.0606(12) Uani 1 1 d . . . . .
C17 C 0.6308(6) -0.0849(6) 0.59919(10) 0.0654(13) Uani 1 1 d . . . . .
C18 C 0.5714(6) -0.2233(5) 0.59687(11) 0.0685(14) Uani 1 1 d . . . . .
C20 C 0.4958(10) -0.4425(8) 0.58267(19) 0.111(3) Uani 1 1 d . U . . .
H20 H 0.486046 -0.523784 0.573956 0.133 Uiso 0.5 1 calc R . P A 1
H20A H 0.479044 -0.505713 0.571107 0.133 Uiso 0.3 1 calc R . P B 2
C21 C 0.4291(10) -0.4309(9) 0.60100(17) 0.107(3) Uani 1 1 d . U . . .
H21 H 0.350509 -0.483963 0.605582 0.129 Uiso 0.7 1 calc R . P C 1
H21A H 0.371407 -0.505173 0.605950 0.129 Uiso 0.5 1 calc R . P D 2
C22 C 0.7160(5) 0.3007(5) 0.63867(8) 0.0548(10) Uani 1 1 d . . . . .
C23 C 0.6594(6) 0.4217(6) 0.67345(10) 0.0709(14) Uani 1 1 d . . . . .
C24 C 0.7681(8) 0.5358(9) 0.67101(16) 0.110(3) Uani 1 1 d . . . . .
H24A H 0.856195 0.494799 0.665921 0.166 Uiso 1 1 calc GR . . . .
H24B H 0.783384 0.581352 0.685004 0.166 Uiso 1 1 calc GR . . . .
H24C H 0.735160 0.605243 0.660510 0.166 Uiso 1 1 calc GR . . . .
C25 C 0.5182(7) 0.4853(9) 0.68110(12) 0.094(2) Uani 1 1 d . . . . .
H25A H 0.489815 0.559972 0.671163 0.141 Uiso 1 1 calc GR . . . .
H25B H 0.529240 0.523840 0.695675 0.141 Uiso 1 1 calc GR . . . .
H25C H 0.446284 0.412038 0.681281 0.141 Uiso 1 1 calc GR . . . .
C26 C 0.7051(9) 0.3028(9) 0.68783(11) 0.097(2) Uani 1 1 d . . . . .
H26A H 0.633520 0.229285 0.687698 0.145 Uiso 1 1 calc GR . . . .
H26B H 0.717580 0.337270 0.702623 0.145 Uiso 1 1 calc GR . . . .
H26C H 0.793847 0.264550 0.682514 0.145 Uiso 1 1 calc GR . . . .
S1 S 0.5942(9) -0.3163(8) 0.57534(12) 0.118(2) Uani 0.5 1 d . U P E 1
C19 C 0.5046(14) -0.3120(18) 0.6139(3) 0.076(4) Uani 0.7 1 d . U P E 1
H19 H 0.507393 -0.299109 0.629104 0.091 Uiso 0.7 1 calc R . P E 1
S1' S 0.4451(6) -0.2875(7) 0.61551(11) 0.0860(14) Uani 0.5 1 d . U P E 2
C19' C 0.610(4) -0.327(4) 0.5845(5) 0.076(8) Uani 0.3 1 d . U P E 2
H19' H 0.697837 -0.331162 0.577459 0.092 Uiso 0.3 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.216(6) . ?
O2 C22 1.329(6) . ?
O2 C23 1.499(7) . ?
N1 C0AA 1.393(7) . ?
N1 C8 1.380(7) . ?
N1 C15 1.452(6) . ?
N2 C15 1.439(6) . ?
N2 C22 1.359(6) . ?
C0AA C2 1.361(8) . ?
C2 C3 1.463(9) . ?
C2 C9 1.475(9) . ?
C3 C4 1.378(9) . ?
C3 C8 1.416(8) . ?
C4 C5 1.366(12) . ?
C5 C6 1.363(11) . ?
C6 C7 1.396(8) . ?
C7 C8 1.374(8) . ?
C9 C10 1.411(16) . ?
C9 C14 1.378(16) . ?
C10 C11 1.56(2) . ?
C11 C12 1.31(2) . ?
C12 C13 1.26(2) . ?
C13 C14 1.433(18) . ?
C15 C16 1.475(7) . ?
C16 C17 1.196(7) . ?
C17 C18 1.416(8) . ?
C18 S1 1.583(9) . ?
C18 C19 1.464(17) . ?
C18 S1' 1.742(8) . ?
C18 C19' 1.27(4) . ?
C20 C21 1.279(13) . ?
C20 S1 1.562(13) . ?
C20 C19' 1.52(4) . ?
C21 C19 1.532(19) . ?
C21 S1' 1.611(12) . ?
C23 C24 1.482(9) . ?
C23 C25 1.521(9) . ?
C23 C26 1.476(10) . ?

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
C22 O2 C23 120.1(4) . . ?
C0AA N1 C8 108.8(4) . . ?
C0AA N1 C15 127.4(4) . . ?
C8 N1 C15 123.4(4) . . ?
C22 N2 C15 120.9(4) . . ?
C2 C0AA N1 110.2(5) . . ?
C0AA C2 C3 106.5(5) . . ?
C0AA C2 C9 125.4(7) . . ?
C3 C2 C9 128.0(6) . . ?
C4 C3 C2 135.3(6) . . ?
C4 C3 C8 118.1(6) . . ?
C8 C3 C2 106.6(5) . . ?
C5 C4 C3 119.1(7) . . ?
C6 C5 C4 122.5(6) . . ?
C5 C6 C7 120.7(7) . . ?
C8 C7 C6 116.7(6) . . ?
N1 C8 C3 107.9(5) . . ?
C7 C8 N1 129.3(5) . . ?
C7 C8 C3 122.8(5) . . ?
C10 C9 C2 120.1(11) . . ?
C14 C9 C2 121.1(8) . . ?
C14 C9 C10 116.7(10) . . ?
C9 C10 C11 115.5(15) . . ?
C12 C11 C10 115.5(16) . . ?
C13 C12 C11 126.7(18) . . ?
C12 C13 C14 116.4(17) . . ?
C9 C14 C13 122.5(14) . . ?
N1 C15 C16 110.8(4) . . ?
N2 C15 N1 111.9(4) . . ?
N2 C15 C16 110.2(4) . . ?
C17 C16 C15 177.2(6) . . ?
C16 C17 C18 177.6(6) . . ?
C17 C18 S1 122.1(6) . . ?
C17 C18 C19 128.0(9) . . ?
C17 C18 S1' 121.2(5) . . ?
C19 C18 S1 109.1(8) . . ?
C19' C18 C17 130.0(18) . . ?
C19' C18 S1' 108.0(17) . . ?
C21 C20 S1 118.0(7) . . ?
C21 C20 C19' 102.5(15) . . ?
C20 C21 C19 106.3(9) . . ?
C20 C21 S1' 120.0(7) . . ?
O1 C22 O2 126.6(5) . . ?
O1 C22 N2 123.8(4) . . ?
O2 C22 N2 109.5(4) . . ?
O2 C23 C24 110.2(6) . . ?
O2 C23 C25 101.1(5) . . ?
O2 C23 C26 109.4(5) . . ?
C24 C23 C25 110.2(6) . . ?
C26 C23 C24 113.8(7) . . ?
C26 C23 C25 111.5(6) . . ?
C20 S1 C18 95.9(6) . . ?
C18 C19 C21 104.4(12) . . ?
C21 S1' C18 89.8(5) . . ?
C18 C19' C20 113(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.131 0.131 0.000 241.7 43.4 ?
2 -0.131 -0.131 0.500 241.7 43.4 ?
3 -0.369 0.369 0.250 241.7 43.4 ?
4 0.369 0.631 0.750 241.7 43.4 ?

_olex2_date_sample_data_collection 2019-01-10
_olex2_submission_special_instructions 'No special instructions were received'
