# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_bcn
_database_code_depnum_ccdc_archive 'CCDC 2079614'
loop_
_audit_author_name
_audit_author_address
'Zetong Ma'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-25
_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         'C33 H30 N2 O4 S2'
_chemical_formula_sum            'C33 H30 N2 O4 S2'
_chemical_formula_weight         582.71
_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'
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                   27.3326(6)
_cell_length_b                   13.6010(4)
_cell_length_c                   16.1847(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.524(2)
_cell_angle_gamma                90
_cell_volume                     6005.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4162
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      72.7700
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15257
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.052
_diffrn_reflns_theta_max         67.052
_diffrn_reflns_theta_min         3.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -46.00   0.50    5.00    --    0.00 -19.00-120.00   84
  2  ω    -14.00  44.00   0.50    5.00    --    0.00  37.00-120.00  116
  3  ω    -43.00  13.00   0.50    5.00    --    0.00 -72.00  30.00  112
  4  ω    -87.00 -62.00   0.50    5.00    --    0.00 -72.00  30.00   50
  5  ω     61.00  89.00   0.50    5.00    --    0.00  37.00-120.00   56
  6  ω   -112.00  -9.00   0.50   20.00    --  -98.80  19.00-180.00  206
  7  ω    -65.00 -17.00   0.50   20.00    --  -98.80  72.00-120.00   96
  8  ω    -96.00 -21.00   0.50   20.00    --  -98.80  72.00 -90.00  150
  9  ω   -101.00 -71.00   0.50   20.00    --  -98.80  72.00-120.00   60
 10  ω    -98.00 -67.00   0.50   20.00    --  -98.80  72.00 120.00   62
 11  ω   -112.00 -18.00   0.50   20.00    --  -98.80  72.00-180.00  188
 12  ω    -99.00 -64.00   0.50   20.00    --  -98.80  72.00-150.00   70
 13  ω   -112.00 -39.00   0.50   20.00    --  -98.80  72.00  60.00  146
 14  ω   -157.00 -35.00   0.50   20.00    --  -98.80   0.00  60.00  244
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288003000
_diffrn_orient_matrix_UB_12      -0.0956099000
_diffrn_orient_matrix_UB_13      -0.0123073000
_diffrn_orient_matrix_UB_21      0.0473467000
_diffrn_orient_matrix_UB_22      0.0600444000
_diffrn_orient_matrix_UB_23      -0.0069811000
_diffrn_orient_matrix_UB_31      0.0107880000
_diffrn_orient_matrix_UB_32      -0.0081341000
_diffrn_orient_matrix_UB_33      0.0943973000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4242
_reflns_number_total             5294
_reflns_odcompleteness_completeness 98.34
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.028
_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)+(0.0461P)²+10.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1198
_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.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,
 H01K,H01L), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R)
;
_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
S01 S 0.34496(2) 0.27712(5) 0.57670(3) 0.02847(16) Uani 1 1 d . . . . .
S02 S 0.50080(2) 0.17206(6) 0.40741(4) 0.03310(18) Uani 1 1 d . . . . .
O003 O 0.36503(8) 0.37121(14) 0.60078(11) 0.0428(5) Uani 1 1 d . . . . .
O004 O 0.29298(6) 0.26519(17) 0.57265(11) 0.0426(5) Uani 1 1 d . . . . .
O005 O 0.52318(6) 0.2147(2) 0.33804(11) 0.0511(6) Uani 1 1 d . . . . .
O006 O 0.50238(7) 0.06773(16) 0.41666(13) 0.0477(5) Uani 1 1 d . . . . .
N008 N 0.44566(7) 0.20008(16) 0.55909(11) 0.0252(4) Uani 1 1 d . . . . .
C009 C 0.49574(8) 0.22808(19) 0.56676(14) 0.0255(5) Uani 1 1 d . . . . .
C00A C 0.34959(8) 0.14889(18) 0.70728(14) 0.0231(5) Uani 1 1 d . . . . .
H00A H 0.316935 0.164790 0.713596 0.028 Uiso 1 1 calc R . . . .
C00B C 0.52460(8) 0.2270(2) 0.49896(14) 0.0276(5) Uani 1 1 d . . . . .
C00C C 0.36889(8) 0.24321(19) 0.48228(14) 0.0260(5) Uani 1 1 d . . . . .
C00D C 0.34997(8) 0.05072(18) 0.83731(14) 0.0249(5) Uani 1 1 d . . . . .
C00E C 0.37373(8) 0.18818(18) 0.64137(13) 0.0231(5) Uani 1 1 d . . . . .
N00F N 0.25983(9) -0.0362(2) 1.11398(15) 0.0468(7) Uani 1 1 d . . . . .
C00G C 0.42203(8) 0.16310(18) 0.62857(13) 0.0235(5) Uani 1 1 d . . . . .
C00H C 0.34050(9) 0.25198(19) 0.40817(15) 0.0281(5) Uani 1 1 d . . . . .
H00H H 0.307209 0.265714 0.409181 0.034 Uiso 1 1 calc R . . . .
C00I C 0.37406(8) 0.08610(18) 0.76354(14) 0.0247(5) Uani 1 1 d . . . . .
C00J C 0.36153(8) 0.24034(19) 0.33262(14) 0.0264(5) Uani 1 1 d . . . . .
C00K C 0.41825(8) 0.21755(19) 0.48402(14) 0.0245(5) Uani 1 1 d . . . . .
C00L C 0.29941(8) 0.03207(19) 0.83421(15) 0.0268(5) Uani 1 1 d . . . . .
H00L H 0.281186 0.037559 0.783971 0.032 Uiso 1 1 calc R . . . .
C00M C 0.42245(8) 0.05943(18) 0.74874(14) 0.0253(5) Uani 1 1 d . . . . .
H00M H 0.439140 0.015848 0.784666 0.030 Uiso 1 1 calc R . . . .
C00N C 0.41171(9) 0.2218(2) 0.33419(14) 0.0292(6) Uani 1 1 d . . . . .
H00N H 0.427054 0.217777 0.284586 0.035 Uiso 1 1 calc R . . . .
C00O C 0.44574(8) 0.09636(18) 0.68222(14) 0.0246(5) Uani 1 1 d . . . . .
H00O H 0.477521 0.076448 0.673214 0.030 Uiso 1 1 calc R . . . .
C00P C 0.30361(9) -0.0011(2) 0.98005(15) 0.0298(6) Uani 1 1 d . . . . .
C00Q C 0.33196(9) 0.2521(2) 0.24948(14) 0.0296(6) Uani 1 1 d . . . . .
C00R C 0.51601(9) 0.2668(2) 0.64021(15) 0.0306(6) Uani 1 1 d . . . . .
H00R H 0.497588 0.268717 0.686623 0.037 Uiso 1 1 calc R . . . .
C00S C 0.37690(9) 0.0401(2) 0.91343(15) 0.0289(5) Uani 1 1 d . . . . .
H00S H 0.410604 0.050238 0.916329 0.035 Uiso 1 1 calc R . . . .
C00T C 0.57145(8) 0.2672(2) 0.50343(15) 0.0286(5) Uani 1 1 d . . . . .
H00T H 0.589256 0.268140 0.456286 0.034 Uiso 1 1 calc R . . . .
C00U C 0.35407(9) 0.0147(2) 0.98389(15) 0.0309(6) Uani 1 1 d . . . . .
H00U H 0.372321 0.008129 1.034009 0.037 Uiso 1 1 calc R . . . .
C00V C 0.43917(8) 0.2093(2) 0.40821(14) 0.0284(6) Uani 1 1 d . . . . .
C00W C 0.27905(9) -0.0217(2) 1.05471(16) 0.0341(6) Uani 1 1 d . . . . .
C00X C 0.59227(9) 0.3061(2) 0.57692(15) 0.0303(6) Uani 1 1 d . . . . .
C00Y C 0.27622(9) 0.0058(2) 0.90413(15) 0.0300(6) Uani 1 1 d . . . . .
H00Y H 0.242759 -0.007294 0.900995 0.036 Uiso 1 1 calc R . . . .
C00Z C 0.56341(9) 0.3028(2) 0.64510(15) 0.0327(6) Uani 1 1 d . . . . .
H00Z H 0.576603 0.325601 0.695848 0.039 Uiso 1 1 calc R . . . .
C010 C 0.34461(10) 0.1703(2) 0.18949(15) 0.0379(7) Uani 1 1 d . . . . .
H01A H 0.379028 0.172310 0.180854 0.057 Uiso 1 1 calc GR . . . .
H01B H 0.326238 0.179565 0.137597 0.057 Uiso 1 1 calc GR . . . .
H01C H 0.336487 0.107708 0.212399 0.057 Uiso 1 1 calc GR . . . .
C011 C 0.64257(9) 0.3570(2) 0.58042(16) 0.0353(6) Uani 1 1 d . . . . .
C013 C 0.65972(10) 0.3843(3) 0.66853(17) 0.0448(7) Uani 1 1 d . . . . .
H01D H 0.636603 0.428724 0.690749 0.067 Uiso 1 1 calc GR . . . .
H01E H 0.691238 0.415471 0.668545 0.067 Uiso 1 1 calc GR . . . .
H01F H 0.662164 0.325995 0.701950 0.067 Uiso 1 1 calc GR . . . .
C014 C 0.27698(9) 0.2475(3) 0.25985(17) 0.0483(8) Uani 1 1 d . . . . .
H01G H 0.269137 0.186828 0.286296 0.072 Uiso 1 1 calc GR . . . .
H01H H 0.259684 0.251069 0.206488 0.072 Uiso 1 1 calc GR . . . .
H01I H 0.267480 0.301724 0.293305 0.072 Uiso 1 1 calc GR . . . .
C015 C 0.68206(10) 0.2865(2) 0.54779(18) 0.0447(7) Uani 1 1 d . . . . .
H01J H 0.684682 0.228988 0.582144 0.067 Uiso 1 1 calc GR . . . .
H01K H 0.713128 0.319598 0.549248 0.067 Uiso 1 1 calc GR . . . .
H01L H 0.672677 0.267605 0.491907 0.067 Uiso 1 1 calc GR . . . .
C016 C 0.34497(14) 0.3519(3) 0.21242(19) 0.0562(9) Uani 1 1 d . . . . .
H01M H 0.335959 0.403597 0.248884 0.084 Uiso 1 1 calc GR . . . .
H01N H 0.327507 0.359805 0.159549 0.084 Uiso 1 1 calc GR . . . .
H01O H 0.379592 0.354661 0.205646 0.084 Uiso 1 1 calc GR . . . .
C017 C 0.63943(11) 0.4491(2) 0.5258(2) 0.0506(8) Uani 1 1 d . . . . .
H01P H 0.628757 0.431032 0.470265 0.076 Uiso 1 1 calc GR . . . .
H01Q H 0.671120 0.479549 0.525858 0.076 Uiso 1 1 calc GR . . . .
H01R H 0.616429 0.494504 0.547121 0.076 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
S01 O003 1.437(2) . ?
S01 O004 1.4274(19) . ?
S01 C00C 1.760(2) . ?
S01 C00E 1.754(2) . ?
S02 O005 1.434(2) . ?
S02 O006 1.427(2) . ?
S02 C00B 1.749(2) . ?
S02 C00V 1.760(2) . ?
N008 C009 1.419(3) . ?
N008 C00G 1.423(3) . ?
N008 C00K 1.408(3) . ?
C009 C00B 1.390(3) . ?
C009 C00R 1.385(3) . ?
C00A C00E 1.395(3) . ?
C00A C00I 1.390(3) . ?
C00B C00T 1.390(3) . ?
C00C C00H 1.393(3) . ?
C00C C00K 1.392(3) . ?
C00D C00I 1.479(3) . ?
C00D C00L 1.403(3) . ?
C00D C00S 1.403(3) . ?
C00E C00G 1.391(3) . ?
N00F C00W 1.139(3) . ?
C00G C00O 1.389(3) . ?
C00H C00J 1.392(3) . ?
C00I C00M 1.406(3) . ?
C00J C00N 1.393(3) . ?
C00J C00Q 1.535(3) . ?
C00K C00V 1.390(3) . ?
C00L C00Y 1.378(3) . ?
C00M C00O 1.379(3) . ?
C00N C00V 1.384(3) . ?
C00P C00U 1.394(3) . ?
C00P C00W 1.445(3) . ?
C00P C00Y 1.402(3) . ?
C00Q C010 1.530(4) . ?
C00Q C014 1.524(3) . ?
C00Q C016 1.534(4) . ?
C00R C00Z 1.382(3) . ?
C00S C00U 1.377(3) . ?
C00T C00X 1.391(3) . ?
C00X C00Z 1.396(3) . ?
C00X C011 1.537(3) . ?
C011 C013 1.520(4) . ?
C011 C015 1.559(4) . ?
C011 C017 1.533(4) . ?

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
O003 S01 C00C 108.22(12) . . ?
O003 S01 C00E 107.61(11) . . ?
O004 S01 O003 118.43(13) . . ?
O004 S01 C00C 110.63(11) . . ?
O004 S01 C00E 110.95(12) . . ?
C00E S01 C00C 99.23(11) . . ?
O005 S02 C00B 109.66(12) . . ?
O005 S02 C00V 110.12(12) . . ?
O006 S02 O005 118.21(14) . . ?
O006 S02 C00B 109.18(12) . . ?
O006 S02 C00V 107.94(12) . . ?
C00B S02 C00V 100.21(11) . . ?
C009 N008 C00G 120.55(18) . . ?
C00K N008 C009 119.32(19) . . ?
C00K N008 C00G 119.88(18) . . ?
C00B C009 N008 121.3(2) . . ?
C00R C009 N008 120.7(2) . . ?
C00R C009 C00B 117.7(2) . . ?
C00I C00A C00E 120.3(2) . . ?
C009 C00B S02 118.28(18) . . ?
C009 C00B C00T 121.3(2) . . ?
C00T C00B S02 120.37(18) . . ?
C00H C00C S01 120.53(18) . . ?
C00K C00C S01 117.35(17) . . ?
C00K C00C C00H 121.8(2) . . ?
C00L C00D C00I 121.1(2) . . ?
C00L C00D C00S 118.4(2) . . ?
C00S C00D C00I 120.5(2) . . ?
C00A C00E S01 120.31(18) . . ?
C00G C00E S01 118.36(18) . . ?
C00G C00E C00A 121.2(2) . . ?
C00E C00G N008 120.8(2) . . ?
C00O C00G N008 120.5(2) . . ?
C00O C00G C00E 118.5(2) . . ?
C00J C00H C00C 120.6(2) . . ?
C00A C00I C00D 120.6(2) . . ?
C00A C00I C00M 117.8(2) . . ?
C00M C00I C00D 121.6(2) . . ?
C00H C00J C00N 117.6(2) . . ?
C00H C00J C00Q 122.3(2) . . ?
C00N C00J C00Q 120.0(2) . . ?
C00C C00K N008 121.6(2) . . ?
C00V C00K N008 121.5(2) . . ?
C00V C00K C00C 116.9(2) . . ?
C00Y C00L C00D 121.3(2) . . ?
C00O C00M C00I 121.5(2) . . ?
C00V C00N C00J 121.2(2) . . ?
C00M C00O C00G 120.4(2) . . ?
C00U C00P C00W 120.1(2) . . ?
C00U C00P C00Y 120.2(2) . . ?
C00Y C00P C00W 119.7(2) . . ?
C010 C00Q C00J 110.7(2) . . ?
C010 C00Q C016 109.2(2) . . ?
C014 C00Q C00J 111.7(2) . . ?
C014 C00Q C010 107.6(2) . . ?
C014 C00Q C016 109.5(3) . . ?
C016 C00Q C00J 108.2(2) . . ?
C00Z C00R C009 120.5(2) . . ?
C00U C00S C00D 120.9(2) . . ?
C00B C00T C00X 121.4(2) . . ?
C00S C00U C00P 119.9(2) . . ?
C00K C00V S02 118.41(18) . . ?
C00N C00V S02 119.81(19) . . ?
C00N C00V C00K 121.6(2) . . ?
N00F C00W C00P 178.7(3) . . ?
C00T C00X C00Z 116.2(2) . . ?
C00T C00X C011 121.4(2) . . ?
C00Z C00X C011 122.2(2) . . ?
C00L C00Y C00P 119.3(2) . . ?
C00R C00Z C00X 122.7(2) . . ?
C00X C011 C015 110.3(2) . . ?
C013 C011 C00X 111.6(2) . . ?
C013 C011 C015 106.7(2) . . ?
C013 C011 C017 110.1(3) . . ?
C017 C011 C00X 109.2(2) . . ?
C017 C011 C015 108.8(2) . . ?

_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 0.000 0.000 -0.703 332.1 117.2 ?
2 0.500 0.500 -0.259 332.1 117.2 ?

_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.242
