# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_19291_auto
_database_code_depnum_ccdc_archive 'CCDC 2289404'
loop_
_audit_author_name
_audit_author_address
'Bo Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-11-14 downloaded from the CCDC.
;
_audit_creation_date             2023-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H23 Br O S'
_chemical_formula_sum            'C24 H23 Br O S'
_chemical_formula_weight         439.39
_chemical_absolute_configuration rm
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.82940(10)
_cell_length_b                   14.2435(2)
_cell_length_c                   20.7154(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2015.08(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10178
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.4340
_cell_measurement_theta_min      3.7530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.402
_diffrn_reflns_theta_min         3.766
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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    -83.00 -56.00   1.00    1.00    --  -40.50 125.00 -30.00   27
  2  ω   -108.00 -18.00   1.00    1.00    --  -40.50 -57.00 120.00   90
  3  ω    -64.00  30.00   1.00    1.00    --  -40.50  57.00 -90.00   94
  4  ω    -61.00  32.00   1.00    1.00    --  -40.50  37.00  60.00   93
  5  ω     17.00  53.00   1.00    1.00    --   43.04 -99.00  60.00   36
  6  ω     99.00 178.00   1.00    1.20    --  107.03  30.00 120.00   79
  7  ω     39.00 133.00   1.00    1.20    --  107.03 -77.00  30.00   94
  8  ω     52.00 130.00   1.00    1.20    --  107.03 -45.00  60.00   78
  9  ω    111.00 177.00   1.00    1.20    --  107.03  77.00 150.00   66
 10  ω    109.00 175.00   1.00    1.20    --  107.03  77.00-150.00   66
 11  ω     62.00 110.00   1.00    1.20    --  107.03-125.00-120.00   48
 12  ω    127.00 153.00   1.00    1.20    --  107.03  77.00-180.00   26
 13  ω     68.00 107.00   1.00    1.20    --  107.03 -94.00-150.00   39
 14  ω     32.00 127.00   1.00    1.20    --  107.03 -30.00 150.00   95
 15  ω    100.00 127.00   1.00    1.20    --  107.03 -45.00-180.00   27
 16  ω     53.00 107.00   1.00    1.20    --  107.03 -94.00 -90.00   54
 17  ω     32.00 108.00   1.00    1.20    --  107.03-102.00   0.56   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242060000
_diffrn_orient_matrix_UB_12      -0.0807689000
_diffrn_orient_matrix_UB_13      0.0488649000
_diffrn_orient_matrix_UB_21      0.0337922000
_diffrn_orient_matrix_UB_22      0.0693186000
_diffrn_orient_matrix_UB_23      0.0559607000
_diffrn_orient_matrix_UB_31      -0.2217048000
_diffrn_orient_matrix_UB_32      0.0192946000
_diffrn_orient_matrix_UB_33      0.0032398000
_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         0.723
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3892
_reflns_number_total             4078
_reflns_odcompleteness_completeness 99.95
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_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         0.526
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.038
_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)+(0.0370P)²+0.4300P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C22(H22), C23(H23), C24(H24)
;
_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
Br27 Br 0.55982(5) 0.85043(2) 0.64152(2) 0.02920(11) Uani 1 1 d . . . . .
S26 S 0.20936(11) 0.74778(5) 0.74645(3) 0.01861(15) Uani 1 1 d . . . . .
O25 O 0.4260(3) 0.50114(15) 0.69669(10) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.5962(5) 0.7092(3) 0.78721(15) 0.0236(7) Uani 1 1 d . . . . .
H1A H 0.6322 0.7702 0.7676 0.028 Uiso 1 1 calc R . . . .
H1B H 0.6092 0.6599 0.7538 0.028 Uiso 1 1 calc R . . . .
C2 C 0.7331(5) 0.6877(3) 0.84389(15) 0.0281(8) Uani 1 1 d . . . . .
H2 H 0.8714 0.6854 0.8281 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7133(5) 0.7650(3) 0.89478(17) 0.0339(9) Uani 1 1 d . . . . .
H3A H 0.8026 0.7518 0.9313 0.041 Uiso 1 1 calc R . . . .
H3B H 0.7506 0.8262 0.8758 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5022(5) 0.7695(2) 0.91912(16) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.4903 0.8201 0.9523 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6789(5) 0.5934(3) 0.87407(15) 0.0262(7) Uani 1 1 d . . . . .
H5A H 0.7685 0.5794 0.9104 0.031 Uiso 1 1 calc R . . . .
H5B H 0.6922 0.5428 0.8416 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3651(5) 0.7911(2) 0.86224(16) 0.0241(6) Uani 1 1 d . . . . .
H6A H 0.3999 0.8525 0.8430 0.029 Uiso 1 1 calc R . . . .
H6B H 0.2280 0.7944 0.8776 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3856(4) 0.7129(2) 0.81133(14) 0.0174(6) Uani 1 1 d . . . . .
C8 C 0.3298(5) 0.6187(2) 0.84178(14) 0.0198(6) Uani 1 1 d . . . . .
H8A H 0.3399 0.5682 0.8091 0.024 Uiso 1 1 calc R . . . .
H8B H 0.1927 0.6212 0.8572 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4673(5) 0.5976(2) 0.89849(14) 0.0208(6) Uani 1 1 d . . . . .
H9 H 0.4312 0.5358 0.9181 0.025 Uiso 1 1 calc R . . . .
C10 C 0.4468(6) 0.6749(2) 0.94927(14) 0.0251(7) Uani 1 1 d . . . . .
H10A H 0.5338 0.6614 0.9864 0.030 Uiso 1 1 calc R . . . .
H10B H 0.3102 0.6772 0.9652 0.030 Uiso 1 1 calc R . . . .
C11 C 0.2965(4) 0.6988(2) 0.67391(14) 0.0157(6) Uani 1 1 d . . . . .
C12 C 0.4253(4) 0.73641(19) 0.63210(13) 0.0181(6) Uani 1 1 d . . . . .
C13 C 0.4487(5) 0.6794(2) 0.57459(13) 0.0172(6) Uani 1 1 d . . . . .
C14 C 0.5684(5) 0.6902(2) 0.52050(14) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.6541 0.7424 0.5166 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5582(5) 0.6221(3) 0.47256(15) 0.0278(7) Uani 1 1 d . . . . .
H15 H 0.6387 0.6276 0.4353 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3122(5) 0.5353(2) 0.53249(15) 0.0224(7) Uani 1 1 d . . . . .
H16 H 0.2255 0.4834 0.5364 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4309(5) 0.5455(3) 0.47838(15) 0.0277(7) Uani 1 1 d . . . . .
H17 H 0.4256 0.4999 0.4449 0.033 Uiso 1 1 calc R . . . .
C18 C 0.3235(4) 0.6025(2) 0.58051(14) 0.0157(6) Uani 1 1 d . . . . .
C19 C 0.2111(4) 0.60902(19) 0.64350(14) 0.0144(5) Uani 1 1 d . . . . .
C20 C -0.0053(4) 0.6240(2) 0.63028(14) 0.0170(6) Uani 1 1 d . . . . .
H20 H -0.0437 0.6726 0.6015 0.020 Uiso 1 1 calc R . . . .
C21 C 0.2554(4) 0.5239(2) 0.68711(14) 0.0148(6) Uani 1 1 d . . . . .
C22 C 0.0917(5) 0.4739(2) 0.71644(14) 0.0182(6) Uani 1 1 d . . . . .
H22 H 0.1169 0.4241 0.7458 0.022 Uiso 1 1 calc R . . . .
C23 C -0.0945(4) 0.4972(2) 0.70266(15) 0.0194(6) Uani 1 1 d . . . . .
H23 H -0.1979 0.4640 0.7231 0.023 Uiso 1 1 calc R . . . .
C24 C -0.1425(5) 0.5715(2) 0.65760(14) 0.0187(6) Uani 1 1 d . . . . .
H24 H -0.2760 0.5828 0.6473 0.022 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
Br27 C12 1.876(3) . ?
S26 C7 1.871(3) . ?
S26 C11 1.760(3) . ?
O25 C21 1.226(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(4) . ?
C1 C7 1.523(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.530(5) . ?
C2 C5 1.527(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.529(5) . ?
C4 H4 1.0000 . ?
C4 C6 1.536(5) . ?
C4 C10 1.532(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C9 1.532(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.540(4) . ?
C7 C8 1.531(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.529(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.345(4) . ?
C11 C19 1.541(4) . ?
C12 C13 1.451(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C17 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C16 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.517(4) . ?
C19 C20 1.518(4) . ?
C19 C21 1.542(4) . ?
C20 H20 0.9500 . ?
C20 C24 1.326(4) . ?
C21 C22 1.458(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.345(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.448(4) . ?
C24 H24 0.9500 . ?

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
C11 S26 C7 106.90(14) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C7 C1 H1A 109.8 . . ?
C7 C1 H1B 109.8 . . ?
C7 C1 C2 109.4(3) . . ?
C1 C2 H2 109.4 . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 H2 109.4 . . ?
C5 C2 C1 110.0(3) . . ?
C5 C2 H2 109.4 . . ?
C5 C2 C3 109.2(3) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.9(3) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4 109.5 . . ?
C3 C4 C6 109.3(3) . . ?
C3 C4 C10 109.3(3) . . ?
C6 C4 H4 109.5 . . ?
C10 C4 H4 109.5 . . ?
C10 C4 C6 109.8(3) . . ?
C2 C5 H5A 109.8 . . ?
C2 C5 H5B 109.8 . . ?
C2 C5 C9 109.2(3) . . ?
H5A C5 H5B 108.3 . . ?
C9 C5 H5A 109.8 . . ?
C9 C5 H5B 109.8 . . ?
C4 C6 H6A 109.9 . . ?
C4 C6 H6B 109.9 . . ?
C4 C6 C7 109.0(3) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C1 C7 S26 112.4(2) . . ?
C1 C7 C6 109.6(3) . . ?
C1 C7 C8 109.9(3) . . ?
C6 C7 S26 104.0(2) . . ?
C8 C7 S26 111.6(2) . . ?
C8 C7 C6 109.2(2) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C7 C8 C9 109.6(3) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C5 C9 C8 109.4(2) . . ?
C5 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C10 C9 C5 110.0(3) . . ?
C10 C9 C8 109.2(3) . . ?
C10 C9 H9 109.4 . . ?
C4 C10 H10A 109.8 . . ?
C4 C10 H10B 109.8 . . ?
C9 C10 C4 109.3(3) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 S26 127.8(2) . . ?
C12 C11 C19 108.3(3) . . ?
C19 C11 S26 123.4(2) . . ?
C11 C12 Br27 126.7(2) . . ?
C11 C12 C13 112.2(3) . . ?
C13 C12 Br27 121.1(2) . . ?
C14 C13 C12 131.4(3) . . ?
C18 C13 C12 107.5(3) . . ?
C18 C13 C14 121.1(3) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C17 120.9(3) . . ?
C17 C15 H15 119.5 . . ?
C17 C16 H16 120.8 . . ?
C18 C16 H16 120.8 . . ?
C18 C16 C17 118.4(3) . . ?
C15 C17 H17 119.6 . . ?
C16 C17 C15 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C13 C18 C19 109.7(3) . . ?
C16 C18 C13 121.0(3) . . ?
C16 C18 C19 129.3(3) . . ?
C11 C19 C21 109.8(2) . . ?
C18 C19 C11 102.2(2) . . ?
C18 C19 C20 110.3(2) . . ?
C18 C19 C21 110.9(2) . . ?
C20 C19 C11 109.0(2) . . ?
C20 C19 C21 114.1(2) . . ?
C19 C20 H20 119.0 . . ?
C24 C20 C19 122.1(3) . . ?
C24 C20 H20 119.0 . . ?
O25 C21 C19 119.3(3) . . ?
O25 C21 C22 122.2(3) . . ?
C22 C21 C19 118.5(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C20 C24 C23 121.8(3) . . ?
C20 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.629
