# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_4022
_database_code_depnum_ccdc_archive 'CCDC 2390408'
loop_
_audit_author_name
_audit_author_address
'yang wang'
;Ocean University of China
China
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2.67(Br C35 N4 O6 S)'
_chemical_formula_sum            'C93.33 H61.33 Br2.67 N10.67 O16 S2.67'
_chemical_formula_weight         1886.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Br6 N6 O6 S6'
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'
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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.76370(10)
_cell_length_b                   20.6560(2)
_cell_length_c                   26.7794(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6507.15(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    27305
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9080
_cell_measurement_theta_min      3.3160
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.045
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  63.00   1.00    1.00    --   34.73  38.00   0.00   45
  2  ω     78.00 104.00   1.00    1.00    --   34.73  38.00   0.00   26
  3  ω     61.00  91.00   1.00    1.00    --   34.73  57.00  30.00   30
  4  ω     20.00  49.00   1.00    1.00    --   34.73  57.00  30.00   29
  5  ω      9.00  69.00   1.00    1.00    --   34.73  77.00  90.00   60
  6  ω     14.00 103.00   1.00    1.00    --   34.73  32.00 126.00   89
  7  ω     88.00 115.00   1.00    4.00    --  105.88  61.00 120.00   27
  8  ω    109.00 172.00   1.00    4.00    --  105.88  77.00 150.00   63
  9  ω    127.00 173.00   1.00    4.00    --  105.88  77.00  90.00   46
 10  ω    126.00 170.00   1.00    4.00    --  105.88  77.00   0.00   44
 11  ω    127.00 171.00   1.00    4.00    --  105.88  77.00 -90.00   44
 12  ω    124.00 172.00   1.00    4.00    --  105.88  77.00-150.00   48
 13  ω    123.00 173.00   1.00    4.00    --  105.88  77.00-120.00   50
 14  ω    124.00 171.00   1.00    4.00    --  105.88  77.00 -60.00   47
 15  ω    124.00 164.00   1.00    4.00    --  105.88  77.00  30.00   40
 16  ω    123.00 171.00   1.00    4.00    --  105.88  77.00  60.00   48
 17  ω    124.00 170.00   1.00    4.00    --  105.88  77.00 120.00   46
 18  ω    111.00 173.00   1.00    4.00    --  105.88  77.00 -30.00   62
 19  ω    124.00 169.00   1.00    4.00    --  105.88  77.00-180.00   45
 20  ω     88.00 124.00   1.00    4.00    --  105.88  61.00 -60.00   36
 21  ω     88.00 114.00   1.00    4.00    --  105.88  61.00-120.00   26
 22  ω     88.00 114.00   1.00    4.00    --  105.88  61.00-150.00   26
 23  ω     88.00 114.00   1.00    4.00    --  105.88  61.00-180.00   26
 24  ω     79.00 105.00   1.00    4.00    --  105.88  77.00-120.00   26
 25  ω     88.00 114.00   1.00    4.00    --  105.88  61.00 -90.00   26
 26  ω     88.00 121.00   1.00    4.00    --  105.88  45.00 -60.00   33
 27  ω     88.00 115.00   1.00    4.00    --  105.88  61.00   0.00   27
 28  ω     89.00 116.00   1.00    4.00    --  105.88  61.00  30.00   27
 29  ω     88.00 113.00   1.00    4.00    --  105.88  30.00  60.00   25
 30  ω     88.00 114.00   1.00    4.00    --  105.88  61.00  90.00   26
 31  ω     79.00 107.00   1.00    4.00    --  105.88  77.00  30.00   28
 32  ω     79.00 105.00   1.00    4.00    --  105.88  77.00   0.00   26
 33  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 -30.00   26
 34  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 -60.00   26
 35  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 -90.00   26
 36  ω     79.00 105.00   1.00    4.00    --  105.88  77.00-150.00   26
 37  ω     79.00 105.00   1.00    4.00    --  105.88  77.00-180.00   26
 38  ω     84.00 113.00   1.00    4.00    --  105.88  30.00-150.00   29
 39  ω     85.00 111.00   1.00    4.00    --  105.88  30.00-180.00   26
 40  ω     84.00 110.00   1.00    4.00    --  105.88  30.00-120.00   26
 41  ω     84.00 110.00   1.00    4.00    --  105.88  30.00 -90.00   26
 42  ω     84.00 111.00   1.00    4.00    --  105.88  30.00 -60.00   27
 43  ω     84.00 115.00   1.00    4.00    --  105.88  30.00   0.00   31
 44  ω     79.00 105.00   1.00    4.00    --  105.88  77.00  60.00   26
 45  ω     80.00 105.00   1.00    4.00    --  105.88  77.00  90.00   25
 46  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 120.00   26
 47  ω     88.00 114.00   1.00    4.00    --  105.88  61.00 150.00   26
 48  ω     79.00 105.00   1.00    4.00    --  105.88  77.00 150.00   26
 49  ω     84.00 116.00   1.00    4.00    --  105.88  30.00  90.00   32
 50  ω     84.00 117.00   1.00    4.00    --  105.88  30.00 120.00   33
 51  ω     84.00 112.00   1.00    4.00    --  105.88  30.00 150.00   28
 52  ω     39.00 132.00   1.00    4.00    --  105.88 -77.00  60.00   93
 53  ω     53.00 115.00   1.00    4.00    --  105.88-111.00  60.00   62
 54  ω     43.00  87.00   1.00    1.00    --   34.73-125.00   0.00   44
 55  ω     24.00  71.00   1.00    1.00    --   34.73-125.00 120.00   47
 56  ω    -32.00  41.00   1.00    1.00    --   34.73 -38.00 -30.00   73
 57  ω    -14.00  43.00   1.00    1.00    --   34.73 -57.00 -90.00   57
 58  ω     45.00  87.00   1.00    1.00    --   34.73-125.00-150.00   42
 59  ω     54.00 116.00   1.00    4.00    --  105.88-111.00-120.00   62
 60  ω     41.00 131.00   1.00    4.00    --  105.88 -77.00-120.00   90
 61  ω     18.00  75.00   1.00    1.00    --   34.73  57.00-150.00   57
 62  ω      9.00  78.00   1.00    1.00    --   34.73  77.00-150.00   69
 63  ω      8.00  61.00   1.00    1.00    --   34.73  77.00 -60.00   53
 64  ω      8.00  58.00   1.00    1.00    --   34.73  77.00  30.00   50
 65  ω      8.00  99.00   1.00    1.00    --   34.73  77.00 120.00   91
 66  ω    -32.00  60.00   1.00    1.00    --   34.73   0.00   0.00   92
 67  ω      0.00  25.00   1.00    1.00    --   34.73  94.00-152.41   25
 68  ω    -31.00  42.00   1.00    1.00    --   34.73 -57.00-150.00   73
 69  ω    -34.00  40.00   1.00    1.00    --   34.73 -38.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1052018000
_diffrn_orient_matrix_UB_12      0.0387829000
_diffrn_orient_matrix_UB_13      -0.0166803000
_diffrn_orient_matrix_UB_21      -0.0776246000
_diffrn_orient_matrix_UB_22      0.0553198000
_diffrn_orient_matrix_UB_23      -0.0180880000
_diffrn_orient_matrix_UB_31      0.0067770000
_diffrn_orient_matrix_UB_32      0.0316298000
_diffrn_orient_matrix_UB_33      0.0520063000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6269
_reflns_number_total             6390
_reflns_odcompleteness_completeness 99.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         2.718
_refine_diff_density_min         -2.853
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 
;
 Flack x determined using 2697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.666
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      2.666
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+15.3548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2560
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Br01 Br 0.41089(11) 0.48952(6) 0.41597(5) 0.0288(4) Uiso 1 1 d . . . . .
S002 S 0.60920(19) 0.74138(11) 0.52332(9) 0.0143(5) Uiso 1 1 d . . . . .
O003 O 0.5217(6) 0.7835(4) 0.5397(3) 0.0189(15) Uiso 1 1 d . . . . .
O004 O 0.8673(6) 0.7057(3) 0.6230(3) 0.0161(14) Uiso 1 1 d . . . . .
O005 O 0.8479(7) 0.5934(4) 0.7811(3) 0.0203(16) Uiso 1 1 d . . . . .
O006 O 0.4446(6) 0.6655(3) 0.6153(3) 0.0161(14) Uiso 1 1 d . . . . .
O007 O 0.6519(7) 0.6019(4) 0.7849(3) 0.0233(17) Uiso 1 1 d . . . . .
O008 O 0.7009(6) 0.7653(4) 0.4931(3) 0.0196(15) Uiso 1 1 d . . . . .
N009 N 0.4480(7) 0.7664(4) 0.6540(3) 0.0143(16) Uiso 1 1 d . . . . .
N00A N 0.7368(8) 0.6580(4) 0.5672(3) 0.0165(17) Uiso 1 1 d . . . . .
N00B N 0.6641(7) 0.7097(4) 0.5748(3) 0.0183(18) Uiso 1 1 d . . . . .
C00C C 0.3294(8) 0.7721(4) 0.6668(4) 0.0114(18) Uiso 1 1 d . . . . .
C00D C 0.8079(9) 0.6242(5) 0.7398(4) 0.0140(19) Uiso 1 1 d . . . . .
C00E C 0.4949(8) 0.7147(4) 0.6302(4) 0.0116(17) Uiso 1 1 d . . . . .
C00F C 0.6238(8) 0.7262(5) 0.6259(4) 0.0141(19) Uiso 1 1 d . . . . .
C00G C 0.2474(9) 0.7615(5) 0.6303(4) 0.021(2) Uiso 1 1 d . . . . .
N10 N 0.7494(8) 0.5445(4) 0.5807(4) 0.0206(18) Uiso 1 1 d . . . . .
C00I C 0.6286(8) 0.6577(4) 0.7044(4) 0.0125(18) Uiso 1 1 d . . . . .
C00J C 0.1849(10) 0.7904(5) 0.7277(4) 0.022(2) Uiso 1 1 d . . . . .
C00K C 0.6888(9) 0.6841(5) 0.6636(4) 0.0158(19) Uiso 1 1 d . . . . .
C00L C 0.8554(9) 0.6719(5) 0.5755(4) 0.017(2) Uiso 1 1 d . . . . .
C00M C 0.9235(9) 0.6110(5) 0.5720(4) 0.019(2) Uiso 1 1 d . . . . .
C00N C 0.3001(9) 0.7867(5) 0.7154(4) 0.018(2) Uiso 1 1 d . . . . .
C00O C 0.6905(8) 0.6295(5) 0.7414(4) 0.0131(18) Uiso 1 1 d . . . . .
C00P C 0.3925(10) 0.6078(5) 0.4702(4) 0.023(2) Uiso 1 1 d . . . . .
C00Q C 0.7267(9) 0.8382(5) 0.6429(4) 0.017(2) Uiso 1 1 d . . . . .
C00R C 0.5818(10) 0.5800(5) 0.4408(4) 0.020(2) Uiso 1 1 d . . . . .
C00S C 0.7511(10) 0.5901(5) 0.8147(4) 0.020(2) Uiso 1 1 d . . . . .
C00T C 0.8067(9) 0.6784(5) 0.6624(4) 0.0155(19) Uiso 1 1 d . . . . .
C00U C 0.1016(11) 0.7800(6) 0.6921(4) 0.025(2) Uiso 1 1 d . . . . .
C00V C 0.8698(9) 0.6470(5) 0.6996(4) 0.017(2) Uiso 1 1 d . . . . .
C00W C 0.6253(9) 0.6348(5) 0.4636(4) 0.019(2) Uiso 1 1 d . . . . .
C00X C 0.6343(8) 0.7969(5) 0.6413(4) 0.0140(19) Uiso 1 1 d . . . . .
C00Y C 0.5290(8) 0.8173(5) 0.6592(4) 0.0136(19) Uiso 1 1 d . . . . .
C00Z C 1.0416(11) 0.6135(6) 0.5663(5) 0.026(2) Uiso 1 1 d . . . . .
C010 C 0.5529(8) 0.6749(5) 0.4917(4) 0.0148(19) Uiso 1 1 d . . . . .
C011 C 0.1360(10) 0.7643(6) 0.6426(5) 0.024(2) Uiso 1 1 d . . . . .
C012 C 0.6930(9) 0.5972(5) 0.5774(4) 0.019(2) Uiso 1 1 d . . . . .
C013 C 0.4669(10) 0.5678(5) 0.4454(4) 0.021(2) Uiso 1 1 d . . . . .
C014 C 0.6075(11) 0.9190(6) 0.6819(5) 0.027(2) Uiso 1 1 d . . . . .
C015 C 0.5130(9) 0.8780(5) 0.6801(4) 0.019(2) Uiso 1 1 d . . . . .
C016 C 0.7131(10) 0.9001(6) 0.6632(5) 0.025(2) Uiso 1 1 d . . . . .
C017 C 0.4353(9) 0.6622(5) 0.4947(4) 0.020(2) Uiso 1 1 d . . . . .
C018 C 0.8693(10) 0.5507(6) 0.5756(5) 0.024(2) Uiso 1 1 d . . . . .
C019 C 1.0487(12) 0.4963(7) 0.5672(5) 0.036(3) Uiso 1 1 d . . . . .
C01A C 1.1044(12) 0.5574(6) 0.5635(5) 0.033(3) Uiso 1 1 d . . . . .
C01B C 0.9318(12) 0.4936(7) 0.5740(5) 0.039(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
Br01 C013 1.916(11) . ?
S002 O003 1.418(8) . ?
S002 O008 1.436(8) . ?
S002 N00B 1.657(9) . ?
S002 C010 1.744(10) . ?
O004 C00L 1.458(12) . ?
O004 C00T 1.392(12) . ?
O005 C00D 1.360(13) . ?
O005 C00S 1.453(13) . ?
O006 C00E 1.241(12) . ?
O007 C00O 1.375(13) . ?
O007 C00S 1.435(14) . ?
N009 C00C 1.442(12) . ?
N009 C00E 1.360(13) . ?
N009 C00Y 1.425(13) . ?
N00A N00B 1.383(12) . ?
N00A C00L 1.442(13) . ?
N00A C012 1.383(13) . ?
N00B C00F 1.490(13) . ?
C00C C00G 1.392(14) . ?
C00C C00N 1.380(14) . ?
C00D C00O 1.386(14) . ?
C00D C00V 1.382(15) . ?
C00E C00F 1.539(13) . ?
C00F C00K 1.535(14) . ?
C00F C00X 1.522(13) . ?
C00G C011 1.353(16) . ?
N10 C012 1.278(14) . ?
N10 C018 1.423(15) . ?
C00I C00K 1.412(14) . ?
C00I C00O 1.360(14) . ?
C00J C00N 1.397(15) . ?
C00J C00U 1.384(17) . ?
C00K C00T 1.392(15) . ?
C00L C00M 1.494(14) . ?
C00M C00Z 1.398(17) . ?
C00M C018 1.403(15) . ?
C00P C013 1.376(16) . ?
C00P C017 1.395(16) . ?
C00Q C00X 1.383(14) . ?
C00Q C016 1.397(16) . ?
C00R C00W 1.384(15) . ?
C00R C013 1.379(16) . ?
C00T C00V 1.403(15) . ?
C00U C011 1.423(17) . ?
C00W C010 1.406(14) . ?
C00X C00Y 1.394(14) . ?
C00Y C015 1.387(14) . ?
C00Z C01A 1.378(18) . ?
C010 C017 1.411(14) . ?
C014 C015 1.399(16) . ?
C014 C016 1.396(17) . ?
C018 C01B 1.390(18) . ?
C019 C01A 1.426(19) . ?
C019 C01B 1.388(19) . ?

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 S002 O008 120.5(5) . . ?
O003 S002 N00B 105.6(5) . . ?
O003 S002 C010 111.0(5) . . ?
O008 S002 N00B 108.1(4) . . ?
O008 S002 C010 106.4(5) . . ?
N00B S002 C010 103.9(5) . . ?
C00T O004 C00L 114.8(7) . . ?
C00D O005 C00S 104.7(8) . . ?
C00O O007 C00S 105.8(8) . . ?
C00E N009 C00C 124.6(8) . . ?
C00E N009 C00Y 110.7(8) . . ?
C00Y N009 C00C 124.2(8) . . ?
N00B N00A C00L 114.9(8) . . ?
C012 N00A N00B 116.3(8) . . ?
C012 N00A C00L 120.7(9) . . ?
N00A N00B S002 115.2(7) . . ?
N00A N00B C00F 120.5(8) . . ?
C00F N00B S002 123.4(7) . . ?
C00G C00C N009 119.4(9) . . ?
C00G C00C C00N 121.7(9) . . ?
C00N C00C N009 119.0(9) . . ?
O005 C00D C00O 110.9(9) . . ?
O005 C00D C00V 127.6(10) . . ?
C00V C00D C00O 121.4(10) . . ?
O006 C00E N009 126.9(9) . . ?
O006 C00E C00F 124.9(9) . . ?
N009 C00E C00F 108.2(8) . . ?
N00B C00F C00E 110.3(8) . . ?
N00B C00F C00K 108.4(8) . . ?
N00B C00F C00X 116.2(8) . . ?
C00K C00F C00E 110.8(8) . . ?
C00X C00F C00E 102.0(8) . . ?
C00X C00F C00K 109.0(8) . . ?
C00C C00G C011 119.5(10) . . ?
C012 N10 C018 115.6(9) . . ?
C00O C00I C00K 117.4(9) . . ?
C00N C00J C00U 121.1(11) . . ?
C00I C00K C00F 118.5(9) . . ?
C00I C00K C00T 119.1(10) . . ?
C00T C00K C00F 121.9(9) . . ?
O004 C00L C00M 113.9(8) . . ?
N00A C00L O004 108.8(8) . . ?
N00A C00L C00M 110.0(8) . . ?
C00Z C00M C00L 120.5(10) . . ?
C00Z C00M C018 119.5(10) . . ?
C018 C00M C00L 120.0(10) . . ?
C00J C00N C00C 118.5(10) . . ?
O007 C00O C00D 108.8(9) . . ?
C00I C00O O007 128.1(9) . . ?
C00I C00O C00D 123.1(10) . . ?
C013 C00P C017 118.7(11) . . ?
C00X C00Q C016 119.2(10) . . ?
C013 C00R C00W 118.1(10) . . ?
O007 C00S O005 106.6(8) . . ?
O004 C00T C00K 119.6(9) . . ?
O004 C00T C00V 117.1(9) . . ?
C00V C00T C00K 123.3(10) . . ?
C011 C00U C00J 118.4(11) . . ?
C00D C00V C00T 115.6(10) . . ?
C00R C00W C010 119.6(10) . . ?
C00Q C00X C00F 131.7(9) . . ?
C00Q C00X C00Y 120.0(9) . . ?
C00Y C00X C00F 108.1(8) . . ?
C00X C00Y N009 109.7(8) . . ?
C015 C00Y N009 128.0(9) . . ?
C015 C00Y C00X 122.2(9) . . ?
C01A C00Z C00M 120.5(11) . . ?
C00W C010 S002 119.6(8) . . ?
C00W C010 C017 121.0(10) . . ?
C017 C010 S002 119.4(8) . . ?
C00G C011 C00U 120.9(11) . . ?
N10 C012 N00A 126.4(10) . . ?
C00P C013 Br01 119.1(9) . . ?
C00P C013 C00R 123.9(11) . . ?
C00R C013 Br01 117.0(8) . . ?
C016 C014 C015 121.7(11) . . ?
C00Y C015 C014 117.0(10) . . ?
C014 C016 C00Q 119.8(11) . . ?
C00P C017 C010 118.5(10) . . ?
C00M C018 N10 122.5(10) . . ?
C01B C018 N10 116.8(11) . . ?
C01B C018 C00M 120.7(11) . . ?
C01B C019 C01A 120.0(13) . . ?
C00Z C01A C019 119.7(13) . . ?
C019 C01B C018 119.6(13) . . ?

_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.578
