# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
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data_20221128c1
_database_code_depnum_ccdc_archive 'CCDC 2223030'
loop_
_audit_author_name
_audit_author_address
'jingli '
;zheng zhou University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_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         'C21 H26 N2 O10 S'
_chemical_formula_sum            'C21 H26 N2 O10 S'
_chemical_formula_weight         498.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl'
_chemical_oxdiff_usercomment     ' '
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.44620(10)
_cell_length_b                   15.6061(2)
_cell_length_c                   15.3949(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.3790(10)
_cell_angle_gamma                90
_cell_volume                     2395.17(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.5110
_cell_measurement_theta_min      4.5530
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45238
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14317
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.793
_diffrn_reflns_theta_min         4.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  88.00   0.50    0.50    --    0.00  57.00-180.00  234
  2  ω    -67.00 -41.00   0.50    0.50    --    0.00 -38.00  30.00   52
  3  ω    -35.00  -9.00   0.50    0.50    --    0.00 -38.00  30.00   52
  4  ω    -14.00  38.00   0.50    0.50    --    0.00  57.00  60.00  104
  5  ω     76.00 102.00   0.50    0.80    --   98.80 -82.00 120.00   52
  6  ω     41.00 107.00   0.50    0.80    --   98.80 -82.00   0.00  132
  7  ω     75.00 101.00   0.50    0.80    --   98.80 -82.00  30.00   52
  8  ω     80.00 147.00   0.50    0.80    --   98.80  45.00-180.00  134
  9  ω     13.00 136.00   0.50    0.80    --   98.80 -82.00  90.00  246
 10  ω     71.00 114.00   0.50    0.80    --   98.80 -82.00 -30.00   86
 11  ω      9.00 122.00   0.50    0.80    --   98.80 -61.00  90.00  226
 12  ω     77.00 186.00   0.50    0.80    --   98.80  45.00 150.00  218
 13  ω     74.00 181.00   0.50    0.80    --   98.80  45.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1461588000
_diffrn_orient_matrix_UB_12      -0.0298767000
_diffrn_orient_matrix_UB_13      0.0412911000
_diffrn_orient_matrix_UB_21      0.0454421000
_diffrn_orient_matrix_UB_22      0.0939440000
_diffrn_orient_matrix_UB_23      0.0181277000
_diffrn_orient_matrix_UB_31      -0.0213252000
_diffrn_orient_matrix_UB_32      -0.0049826000
_diffrn_orient_matrix_UB_33      0.0946681000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4116
_reflns_number_total             4724
_reflns_odcompleteness_completeness 99.64
_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 1.171.39.28b (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         0.239
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.059
_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)+(0.0545P)²+0.6792P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1086
_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. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C18(H18A,H18B), C20(H20A,H20B), C13(H13A,H13B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
3.d X=CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_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
S001 S 0.41478(4) 0.82527(2) 0.34724(2) 0.03261(12) Uani 1 1 d . . . . .
O8 O 0.42580(11) 0.67831(8) 0.19957(7) 0.0364(3) Uani 1 1 d . . . . .
O10 O 0.53409(12) 0.36729(7) 0.28444(8) 0.0383(3) Uani 1 1 d . . . . .
O6 O 0.20342(11) 0.56564(8) 0.36108(9) 0.0415(3) Uani 1 1 d . . . . .
O3 O 0.30122(13) 0.82354(8) 0.26727(7) 0.0416(3) Uani 1 1 d . . . . .
O4 O 0.53497(13) 0.86898(8) 0.34707(9) 0.0456(3) Uani 1 1 d . . . . .
O7 O 0.21288(12) 0.64041(9) 0.18582(8) 0.0484(3) Uani 1 1 d . . . . .
O5 O 0.20597(13) 0.70280(8) 0.40455(10) 0.0500(3) Uani 1 1 d . . . . .
O2 O 0.30928(14) 0.99291(10) 0.71541(9) 0.0536(4) Uani 1 1 d . . . . .
N2 N 0.45573(12) 0.72691(8) 0.37652(8) 0.0297(3) Uani 1 1 d . . . . .
O9 O 0.52603(19) 0.39828(10) 0.42352(9) 0.0701(5) Uani 1 1 d . . . . .
N1 N 0.24173(15) 1.00077(11) 0.63679(11) 0.0462(4) Uani 1 1 d . . . . .
C11 C 0.37267(14) 0.65277(10) 0.33597(10) 0.0285(3) Uani 1 1 d . . . . .
C8 C 0.60697(15) 0.61480(11) 0.39216(10) 0.0332(3) Uani 1 1 d . . . . .
C10 C 0.46994(15) 0.57484(10) 0.36851(10) 0.0300(3) Uani 1 1 d . . . . .
H10 H 0.4568 0.5531 0.4264 0.036 Uiso 1 1 calc R . . . .
C2 C 0.41732(15) 0.93097(10) 0.58597(10) 0.0335(3) Uani 1 1 d . . . . .
H2 H 0.4793 0.9413 0.6442 0.040 Uiso 1 1 calc R . . . .
C12 C 0.25028(16) 0.64528(11) 0.37106(11) 0.0342(3) Uani 1 1 d . . . . .
C4 C 0.36216(15) 0.87351(10) 0.43485(10) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.28551(16) 0.95638(10) 0.56629(11) 0.0336(3) Uani 1 1 d . . . . .
C15 C 0.32492(16) 0.65750(10) 0.23156(10) 0.0332(3) Uani 1 1 d . . . . .
C3 C 0.45699(15) 0.89006(11) 0.51861(10) 0.0330(3) Uani 1 1 d . . . . .
H3 H 0.5478 0.8734 0.5292 0.040 Uiso 1 1 calc R . . . .
C7 C 0.59499(15) 0.70300(11) 0.42727(11) 0.0357(4) Uani 1 1 d . . . . .
H7A H 0.6085 0.7024 0.4937 0.043 Uiso 1 1 calc R . . . .
H7B H 0.6604 0.7428 0.4138 0.043 Uiso 1 1 calc R . . . .
C5 C 0.22941(16) 0.89789(11) 0.41717(11) 0.0359(4) Uani 1 1 d . . . . .
H5 H 0.1657 0.8849 0.3603 0.043 Uiso 1 1 calc R . . . .
O1 O 0.14037(16) 1.04354(15) 0.61254(12) 0.0956(7) Uani 1 1 d . U . . .
C19 C 0.50644(18) 0.41791(11) 0.34531(11) 0.0376(4) Uani 1 1 d . . . . .
C18 C 0.44495(17) 0.50021(10) 0.30190(10) 0.0355(4) Uani 1 1 d . . . . .
H18A H 0.3470 0.4920 0.2753 0.043 Uiso 1 1 calc R . . . .
H18B H 0.4822 0.5145 0.2516 0.043 Uiso 1 1 calc R . . . .
C6 C 0.19085(16) 0.94133(11) 0.48327(12) 0.0387(4) Uani 1 1 d . . . . .
H6 H 0.1010 0.9605 0.4720 0.046 Uiso 1 1 calc R . . . .
C9 C 0.71760(18) 0.58121(14) 0.38169(13) 0.0469(4) Uani 1 1 d . . . . .
H9A H 0.7981 0.6137 0.3970 0.056 Uiso 1 1 calc R . . . .
H9B H 0.7166 0.5246 0.3589 0.056 Uiso 1 1 calc R . . . .
C14 C 0.0647(2) 0.45403(13) 0.38629(14) 0.0504(5) Uani 1 1 d . . . . .
H14A H 0.0377 0.4385 0.3217 0.076 Uiso 1 1 calc GR . . . .
H14B H -0.0074 0.4395 0.4123 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.1462 0.4225 0.4185 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.5847(2) 0.28219(13) 0.31417(14) 0.0526(5) Uani 1 1 d . . . . .
H20A H 0.5118 0.2453 0.3219 0.063 Uiso 1 1 calc R . . . .
H20B H 0.6568 0.2852 0.3729 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0918(2) 0.54789(13) 0.39592(15) 0.0505(5) Uani 1 1 d . . . . .
H13A H 0.0115 0.5804 0.3610 0.061 Uiso 1 1 calc R . . . .
H13B H 0.1144 0.5649 0.4607 0.061 Uiso 1 1 calc R . . . .
C16 C 0.3916(2) 0.68997(16) 0.10177(12) 0.0557(5) Uani 1 1 d . . . . .
H16A H 0.3195 0.7332 0.0813 0.067 Uiso 1 1 calc R . . . .
H16B H 0.3595 0.6353 0.0701 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6380(3) 0.24719(16) 0.24125(16) 0.0684(7) Uani 1 1 d . . . . .
H21A H 0.5659 0.2456 0.1834 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.6723 0.1891 0.2577 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.7108 0.2840 0.2350 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.5138(3) 0.71909(19) 0.08063(16) 0.0722(7) Uani 1 1 d . . . . .
H17A H 0.4937 0.7270 0.0148 0.108 Uiso 1 1 calc GR . . . .
H17B H 0.5846 0.6760 0.1014 0.108 Uiso 1 1 calc GR . . . .
H17C H 0.5442 0.7735 0.1117 0.108 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
S001 O3 1.4322(12) . ?
S001 O4 1.4296(13) . ?
S001 N2 1.6209(13) . ?
S001 C4 1.7694(16) . ?
O8 C15 1.330(2) . ?
O8 C16 1.451(2) . ?
O10 C19 1.322(2) . ?
O10 C20 1.452(2) . ?
O6 C12 1.328(2) . ?
O6 C13 1.449(2) . ?
O7 C15 1.2019(19) . ?
O5 C12 1.195(2) . ?
O2 N1 1.2115(19) . ?
N2 C11 1.4689(19) . ?
N2 C7 1.4788(19) . ?
O9 C19 1.199(2) . ?
N1 C1 1.471(2) . ?
N1 O1 1.212(2) . ?
C11 C10 1.568(2) . ?
C11 C12 1.534(2) . ?
C11 C15 1.536(2) . ?
C8 C10 1.503(2) . ?
C8 C7 1.498(2) . ?
C8 C9 1.322(2) . ?
C10 H10 1.0000 . ?
C10 C18 1.522(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.377(2) . ?
C2 C3 1.383(2) . ?
C4 C3 1.396(2) . ?
C4 C5 1.384(2) . ?
C1 C6 1.383(2) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C19 C18 1.501(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C6 H6 0.9500 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.491(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.498(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.480(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
O3 S001 N2 107.65(7) . . ?
O3 S001 C4 107.28(7) . . ?
O4 S001 O3 120.66(8) . . ?
O4 S001 N2 107.07(7) . . ?
O4 S001 C4 105.74(7) . . ?
N2 S001 C4 107.89(7) . . ?
C15 O8 C16 115.99(14) . . ?
C19 O10 C20 117.34(14) . . ?
C12 O6 C13 116.49(14) . . ?
C11 N2 S001 123.68(10) . . ?
C11 N2 C7 112.88(12) . . ?
C7 N2 S001 121.47(11) . . ?
O2 N1 C1 118.22(15) . . ?
O2 N1 O1 123.91(17) . . ?
O1 N1 C1 117.87(16) . . ?
N2 C11 C10 103.36(11) . . ?
N2 C11 C12 111.04(12) . . ?
N2 C11 C15 111.89(13) . . ?
C12 C11 C10 110.93(13) . . ?
C12 C11 C15 109.14(12) . . ?
C15 C11 C10 110.40(12) . . ?
C7 C8 C10 107.01(13) . . ?
C9 C8 C10 127.59(17) . . ?
C9 C8 C7 125.37(16) . . ?
C11 C10 H10 107.4 . . ?
C8 C10 C11 103.59(13) . . ?
C8 C10 H10 107.4 . . ?
C8 C10 C18 116.10(13) . . ?
C18 C10 C11 114.45(12) . . ?
C18 C10 H10 107.4 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.16(14) . . ?
C3 C2 H2 120.9 . . ?
O6 C12 C11 110.36(13) . . ?
O5 C12 O6 125.17(16) . . ?
O5 C12 C11 124.45(15) . . ?
C3 C4 S001 119.12(12) . . ?
C5 C4 S001 119.22(12) . . ?
C5 C4 C3 121.58(15) . . ?
C2 C1 N1 118.96(14) . . ?
C2 C1 C6 123.14(15) . . ?
C6 C1 N1 117.90(15) . . ?
O8 C15 C11 110.72(12) . . ?
O7 C15 O8 125.30(15) . . ?
O7 C15 C11 123.88(15) . . ?
C2 C3 C4 119.31(14) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N2 C7 C8 102.49(12) . . ?
N2 C7 H7A 111.3 . . ?
N2 C7 H7B 111.3 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.09(14) . . ?
C6 C5 H5 120.5 . . ?
O10 C19 C18 110.54(13) . . ?
O9 C19 O10 123.45(16) . . ?
O9 C19 C18 125.99(16) . . ?
C10 C18 H18A 109.0 . . ?
C10 C18 H18B 109.0 . . ?
C19 C18 C10 112.98(13) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C1 C6 H6 120.7 . . ?
C5 C6 C1 118.66(15) . . ?
C5 C6 H6 120.7 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
O10 C20 H20A 110.5 . . ?
O10 C20 H20B 110.5 . . ?
O10 C20 C21 106.21(17) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
O6 C13 C14 107.50(16) . . ?
O6 C13 H13A 110.2 . . ?
O6 C13 H13B 110.2 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O8 C16 H16A 110.1 . . ?
O8 C16 H16B 110.1 . . ?
O8 C16 C17 107.79(17) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_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 1.968
_oxdiff_exptl_absorpt_empirical_full_min 0.347
