# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_mo_d8v6585
_database_code_depnum_ccdc_archive 'CCDC 2487073'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen, Department of Chemistry
Denmark
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H40 N2 O9 S2, C4 H10 O'
_chemical_formula_sum            'C29 H50 N2 O10 S2'
_chemical_formula_weight         650.83
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.0149(4)
_cell_length_b                   16.4908(5)
_cell_length_c                   17.1438(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3396.79(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.339
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.9525.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'From dietylether'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            148871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.031
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8Venture Photon3 microsource APEX5'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11472
_reflns_number_total             11815
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 5111 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         11815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0742
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00R(H00U), C00T(H00V), C00W(H00X), C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00I,H00J), C014(H01J,H01K), C015(H01L,H01M)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00V(H00W), C00X(H00Y), C00Z(H00)
2.d Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00C), C00I(H00E,H00G,H00H), C00K(H00K,H00L,H00M), C00P(H00O,
 H00P,H00Q), C00Q(H00R,H00S,H00T), C00Y(H00Z,H,HA), C010(H01A,H01B,H01C),
 C012(H01D,H01E,H01F), C013(H01G,H01H,H01I), C016(H01N,H01O,H01P), C017(H01Q,
 H01R,H01S)
2.e Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61417(3) 0.63471(2) 0.72487(2) 0.01601(6) Uani 1 1 d . . . . .
S002 S 0.22596(2) 0.89484(2) 0.68100(2) 0.01589(6) Uani 1 1 d . . . . .
O003 O 0.31043(8) 0.93180(6) 0.52604(6) 0.01847(17) Uani 1 1 d . . . . .
O004 O 0.53559(8) 0.74931(6) 0.45754(6) 0.01994(17) Uani 1 1 d . . . . .
H004 H 0.5869 0.7237 0.4351 0.030 Uiso 1 1 calc GR . . . .
O005 O 0.72445(8) 0.84180(6) 0.76931(6) 0.01930(17) Uani 1 1 d . . . . .
O006 O 0.60635(8) 0.81108(6) 0.56945(5) 0.01631(16) Uani 1 1 d . . . . .
O007 O 0.72472(10) 0.81400(7) 0.39327(6) 0.0256(2) Uani 1 1 d . . . . .
O008 O 0.12890(8) 0.87188(6) 0.63075(6) 0.01980(17) Uani 1 1 d . . . . .
O009 O 0.71360(9) 0.58685(6) 0.73000(6) 0.02242(19) Uani 1 1 d . . . . .
O00A O 0.53369(9) 0.61693(6) 0.66535(6) 0.02121(18) Uani 1 1 d . . . . .
O00B O 0.73810(9) 0.90452(7) 0.49002(6) 0.0266(2) Uani 1 1 d . . . . .
O10 O 0.08515(12) 0.59846(9) 0.91522(10) 0.0455(3) Uani 1 1 d . . . . .
N00D N 0.33257(9) 0.83131(7) 0.66605(6) 0.01543(18) Uani 1 1 d . . . . .
H00D H 0.3081(17) 0.7841(12) 0.6537(11) 0.019 Uiso 1 1 d R . . . .
N00E N 0.65179(9) 0.72844(6) 0.71291(6) 0.01525(18) Uani 1 1 d . . . . .
C00F C 0.38836(10) 0.86721(7) 0.52881(7) 0.01559(19) Uani 1 1 d . . . . .
H00F H 0.3531 0.8160 0.5096 0.019 Uiso 1 1 calc R . . . .
C00G C 0.68903(11) 0.84506(8) 0.45183(7) 0.0172(2) Uani 1 1 d . . . . .
C00H C 0.36051(14) 0.60782(11) 1.02931(9) 0.0307(3) Uani 1 1 d . . . . .
H00A H 0.3906 0.5633 1.0608 0.046 Uiso 1 1 calc GR . . . .
H00B H 0.2819 0.5973 1.0179 0.046 Uiso 1 1 calc GR . . . .
H00C H 0.3673 0.6588 1.0583 0.046 Uiso 1 1 calc GR . . . .
C00I C 0.28299(12) 0.87358(10) 0.83462(8) 0.0250(3) Uani 1 1 d . . . . .
H00E H 0.3451 0.8381 0.8200 0.037 Uiso 1 1 calc GR . . . .
H00G H 0.2599 0.8615 0.8882 0.037 Uiso 1 1 calc GR . . . .
H00H H 0.3067 0.9303 0.8311 0.037 Uiso 1 1 calc GR . . . .
C00J C 0.49127(11) 0.88702(8) 0.48011(7) 0.0176(2) Uani 1 1 d . . . . .
H00I H 0.4701 0.8920 0.4245 0.021 Uiso 1 1 calc R . . . .
H00J H 0.5230 0.9395 0.4973 0.021 Uiso 1 1 calc R . . . .
C00K C 0.83595(11) 0.77499(9) 0.66953(8) 0.0232(3) Uani 1 1 d . . . . .
H00K H 0.7968 0.8046 0.6282 0.035 Uiso 1 1 calc GR . . . .
H00L H 0.8574 0.7212 0.6503 0.035 Uiso 1 1 calc GR . . . .
H00M H 0.9028 0.8051 0.6848 0.035 Uiso 1 1 calc GR . . . .
C00L C 0.42449(12) 0.61398(8) 0.95416(8) 0.0223(2) Uani 1 1 d . . . . .
C00M C 0.75976(10) 0.76569(8) 0.73965(7) 0.0175(2) Uani 1 1 d . . . . .
C00N C 0.53698(12) 0.59377(8) 0.95041(8) 0.0218(2) Uani 1 1 d . . . . .
H00N H 0.5739 0.5756 0.9962 0.026 Uiso 1 1 calc R . . . .
C00O C 0.18545(11) 0.85923(9) 0.77929(7) 0.0201(2) Uani 1 1 d . . . . .
C00P C 0.08712(13) 0.91359(11) 0.80129(9) 0.0300(3) Uani 1 1 d . . . . .
H00O H 0.1099 0.9706 0.7982 0.045 Uiso 1 1 calc GR . . . .
H00P H 0.0632 0.9011 0.8546 0.045 Uiso 1 1 calc GR . . . .
H00Q H 0.0254 0.9039 0.7651 0.045 Uiso 1 1 calc GR . . . .
C00Q C 0.15073(12) 0.77050(9) 0.77673(9) 0.0247(3) Uani 1 1 d . . . . .
H00R H 0.0934 0.7630 0.7367 0.037 Uiso 1 1 calc GR . . . .
H00S H 0.1209 0.7545 0.8277 0.037 Uiso 1 1 calc GR . . . .
H00T H 0.2155 0.7368 0.7642 0.037 Uiso 1 1 calc GR . . . .
C00R C 0.42270(10) 0.85784(7) 0.61417(7) 0.01410(19) Uani 1 1 d . . . . .
H00U H 0.4516 0.9111 0.6333 0.017 Uiso 1 1 calc R . . . .
C00S C 0.57805(10) 0.82020(8) 0.48940(7) 0.0158(2) Uani 1 1 d . . . . .
C00T C 0.63167(10) 0.86980(7) 0.72452(7) 0.01646(19) Uani 1 1 d . . . . .
H00V H 0.6588 0.8968 0.6758 0.020 Uiso 1 1 calc R . . . .
C00U C 0.54186(10) 0.62669(7) 0.81414(7) 0.0173(2) Uani 1 1 d . . . . .
C00V C 0.42870(11) 0.64576(8) 0.81626(8) 0.0207(2) Uani 1 1 d . . . . .
H00W H 0.3914 0.6627 0.7702 0.025 Uiso 1 1 calc R . . . .
C00W C 0.51616(10) 0.79425(7) 0.62101(7) 0.01387(19) Uani 1 1 d . . . . .
H00X H 0.4851 0.7396 0.6084 0.017 Uiso 1 1 calc R . . . .
C00X C 0.59615(11) 0.59962(8) 0.88096(8) 0.0202(2) Uani 1 1 d . . . . .
H00Y H 0.6727 0.5853 0.8791 0.024 Uiso 1 1 calc R . . . .
C00Y C 0.57019(12) 0.93063(8) 0.77460(9) 0.0231(2) Uani 1 1 d . . . . .
H00Z H 0.5487 0.9051 0.8240 0.035 Uiso 1 1 calc GR . . . .
H H 0.5033 0.9491 0.7471 0.035 Uiso 1 1 calc GR . . . .
HA H 0.6187 0.9771 0.7852 0.035 Uiso 1 1 calc GR . . . .
C00Z C 0.37115(12) 0.63979(9) 0.88615(8) 0.0233(2) Uani 1 1 d . . . . .
H00 H 0.2944 0.6534 0.8878 0.028 Uiso 1 1 calc R . . . .
C010 C 0.81768(12) 0.72392(9) 0.80718(9) 0.0250(3) Uani 1 1 d . . . . .
H01A H 0.8816 0.7565 0.8239 0.037 Uiso 1 1 calc GR . . . .
H01B H 0.8434 0.6702 0.7906 0.037 Uiso 1 1 calc GR . . . .
H01C H 0.7655 0.7180 0.8507 0.037 Uiso 1 1 calc GR . . . .
C011 C 0.56628(10) 0.79219(7) 0.70338(7) 0.01407(19) Uani 1 1 d . . . . .
H011 H 0.5055 0.7836 0.7424 0.017 Uiso 1 1 calc R . . . .
C012 C 0.23248(12) 0.92435(9) 0.46395(8) 0.0241(3) Uani 1 1 d . . . . .
H01D H 0.2717 0.9277 0.4139 0.036 Uiso 1 1 calc GR . . . .
H01E H 0.1777 0.9683 0.4674 0.036 Uiso 1 1 calc GR . . . .
H01F H 0.1943 0.8720 0.4678 0.036 Uiso 1 1 calc GR . . . .
C013 C 0.84700(14) 0.92835(11) 0.46125(11) 0.0338(3) Uani 1 1 d . . . . .
H01G H 0.8430 0.9377 0.4049 0.051 Uiso 1 1 calc GR . . . .
H01H H 0.9008 0.8851 0.4721 0.051 Uiso 1 1 calc GR . . . .
H01I H 0.8707 0.9783 0.4874 0.051 Uiso 1 1 calc GR . . . .
C014 C 0.05082(19) 0.54155(14) 0.85894(19) 0.0545(6) Uani 1 1 d . . . . .
H01J H -0.0109 0.5641 0.8274 0.065 Uiso 1 1 calc R . . . .
H01K H 0.0243 0.4914 0.8848 0.065 Uiso 1 1 calc R . . . .
C015 C -0.0037(2) 0.62231(16) 0.96755(16) 0.0563(7) Uani 1 1 d . . . . .
H01L H -0.0280 0.5753 0.9991 0.068 Uiso 1 1 calc R . . . .
H01M H -0.0684 0.6421 0.9372 0.068 Uiso 1 1 calc R . . . .
C016 C 0.1476(2) 0.52325(18) 0.8083(3) 0.0880(14) Uani 1 1 d . . . . .
H01N H 0.1282 0.4793 0.7723 0.132 Uiso 1 1 calc GR . . . .
H01O H 0.2108 0.5066 0.8407 0.132 Uiso 1 1 calc GR . . . .
H01P H 0.1677 0.5718 0.7785 0.132 Uiso 1 1 calc GR . . . .
C017 C 0.0386(3) 0.68777(17) 1.01933(19) 0.0775(11) Uani 1 1 d . . . . .
H01Q H 0.0612 0.7344 0.9876 0.116 Uiso 1 1 calc GR . . . .
H01R H 0.1027 0.6677 1.0489 0.116 Uiso 1 1 calc GR . . . .
H01S H -0.0203 0.7043 1.0556 0.116 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 O009 1.4346(10) . ?
S001 O00A 1.4361(10) . ?
S001 N00E 1.6234(11) . ?
S001 C00U 1.7648(13) . ?
S002 O008 1.4986(10) . ?
S002 N00D 1.6744(11) . ?
S002 C00O 1.8496(13) . ?
O003 C00F 1.4190(14) . ?
O003 C012 1.4232(16) . ?
O004 H004 0.8400 . ?
O004 C00S 1.3874(15) . ?
O005 C00M 1.4192(15) . ?
O005 C00T 1.4302(15) . ?
O006 C00S 1.4218(14) . ?
O006 C00W 1.4256(14) . ?
O007 C00G 1.2059(16) . ?
O00B C00G 1.3182(16) . ?
O00B C013 1.4526(18) . ?
O10 C014 1.408(3) . ?
O10 C015 1.449(3) . ?
N00D H00D 0.86(2) . ?
N00D C00R 1.4681(15) . ?
N00E C00M 1.5067(16) . ?
N00E C011 1.4790(15) . ?
C00F H00F 1.0000 . ?
C00F C00J 1.5273(17) . ?
C00F C00R 1.5282(16) . ?
C00G C00S 1.5366(17) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00H C00L 1.504(2) . ?
C00I H00E 0.9800 . ?
C00I H00G 0.9800 . ?
C00I H00H 0.9800 . ?
C00I C00O 1.5263(19) . ?
C00J H00I 0.9900 . ?
C00J H00J 0.9900 . ?
C00J C00S 1.5253(17) . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K C00M 1.5188(19) . ?
C00L C00N 1.393(2) . ?
C00L C00Z 1.397(2) . ?
C00M C010 1.5162(19) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.3900(18) . ?
C00O C00P 1.530(2) . ?
C00O C00Q 1.522(2) . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00R H00U 1.0000 . ?
C00R C00W 1.5409(16) . ?
C00T H00V 1.0000 . ?
C00T C00Y 1.5130(18) . ?
C00T C011 1.5450(17) . ?
C00U C00V 1.3960(18) . ?
C00U C00X 1.3918(17) . ?
C00V H00W 0.9500 . ?
C00V C00Z 1.3868(19) . ?
C00W H00X 1.0000 . ?
C00W C011 1.5355(16) . ?
C00X H00Y 0.9500 . ?
C00Y H00Z 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C00Z H00 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 1.0000 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9900 . ?
C014 H01K 0.9900 . ?
C014 C016 1.481(4) . ?
C015 H01L 0.9900 . ?
C015 H01M 0.9900 . ?
C015 C017 1.487(5) . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C017 H01S 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
O009 S001 O00A 119.47(6) . . ?
O009 S001 N00E 107.44(6) . . ?
O009 S001 C00U 108.39(6) . . ?
O00A S001 N00E 106.99(6) . . ?
O00A S001 C00U 105.63(6) . . ?
N00E S001 C00U 108.54(6) . . ?
O008 S002 N00D 110.44(6) . . ?
O008 S002 C00O 103.81(6) . . ?
N00D S002 C00O 98.17(6) . . ?
C00F O003 C012 113.23(10) . . ?
C00S O004 H004 109.5 . . ?
C00M O005 C00T 109.03(9) . . ?
C00S O006 C00W 115.93(9) . . ?
C00G O00B C013 115.81(12) . . ?
C014 O10 C015 112.90(19) . . ?
S002 N00D H00D 110.1(14) . . ?
C00R N00D S002 118.07(8) . . ?
C00R N00D H00D 111.9(13) . . ?
C00M N00E S001 126.12(8) . . ?
C011 N00E S001 119.81(8) . . ?
C011 N00E C00M 110.00(9) . . ?
O003 C00F H00F 110.1 . . ?
O003 C00F C00J 110.82(10) . . ?
O003 C00F C00R 106.62(9) . . ?
C00J C00F H00F 110.1 . . ?
C00J C00F C00R 109.06(9) . . ?
C00R C00F H00F 110.1 . . ?
O007 C00G O00B 124.79(13) . . ?
O007 C00G C00S 122.97(12) . . ?
O00B C00G C00S 112.23(11) . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00L C00H H00A 109.5 . . ?
C00L C00H H00B 109.5 . . ?
C00L C00H H00C 109.5 . . ?
H00E C00I H00G 109.5 . . ?
H00E C00I H00H 109.5 . . ?
H00G C00I H00H 109.5 . . ?
C00O C00I H00E 109.5 . . ?
C00O C00I H00G 109.5 . . ?
C00O C00I H00H 109.5 . . ?
C00F C00J H00I 109.7 . . ?
C00F C00J H00J 109.7 . . ?
H00I C00J H00J 108.2 . . ?
C00S C00J C00F 109.99(10) . . ?
C00S C00J H00I 109.7 . . ?
C00S C00J H00J 109.7 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00M C00K H00K 109.5 . . ?
C00M C00K H00L 109.5 . . ?
C00M C00K H00M 109.5 . . ?
C00N C00L C00H 121.29(14) . . ?
C00N C00L C00Z 118.64(13) . . ?
C00Z C00L C00H 120.07(13) . . ?
O005 C00M N00E 102.25(9) . . ?
O005 C00M C00K 111.99(11) . . ?
O005 C00M C010 105.39(10) . . ?
N00E C00M C00K 108.61(10) . . ?
N00E C00M C010 116.25(11) . . ?
C010 C00M C00K 111.94(11) . . ?
C00L C00N H00N 119.4 . . ?
C00X C00N C00L 121.27(13) . . ?
C00X C00N H00N 119.4 . . ?
C00I C00O S002 108.35(9) . . ?
C00I C00O C00P 110.41(12) . . ?
C00P C00O S002 103.99(10) . . ?
C00Q C00O S002 110.56(9) . . ?
C00Q C00O C00I 112.17(12) . . ?
C00Q C00O C00P 111.02(12) . . ?
C00O C00P H00O 109.5 . . ?
C00O C00P H00P 109.5 . . ?
C00O C00P H00Q 109.5 . . ?
H00O C00P H00P 109.5 . . ?
H00O C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00O C00Q H00R 109.5 . . ?
C00O C00Q H00S 109.5 . . ?
C00O C00Q H00T 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
H00R C00Q H00T 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
N00D C00R C00F 114.28(10) . . ?
N00D C00R H00U 108.6 . . ?
N00D C00R C00W 106.78(9) . . ?
C00F C00R H00U 108.6 . . ?
C00F C00R C00W 109.78(9) . . ?
C00W C00R H00U 108.6 . . ?
O004 C00S O006 112.26(10) . . ?
O004 C00S C00G 112.26(10) . . ?
O004 C00S C00J 108.43(10) . . ?
O006 C00S C00G 103.02(10) . . ?
O006 C00S C00J 109.92(10) . . ?
C00J C00S C00G 110.90(10) . . ?
O005 C00T H00V 109.7 . . ?
O005 C00T C00Y 106.85(10) . . ?
O005 C00T C011 104.77(9) . . ?
C00Y C00T H00V 109.7 . . ?
C00Y C00T C011 115.73(11) . . ?
C011 C00T H00V 109.7 . . ?
C00V C00U S001 119.03(10) . . ?
C00X C00U S001 120.48(10) . . ?
C00X C00U C00V 120.47(12) . . ?
C00U C00V H00W 120.3 . . ?
C00Z C00V C00U 119.48(13) . . ?
C00Z C00V H00W 120.3 . . ?
O006 C00W C00R 111.98(9) . . ?
O006 C00W H00X 109.0 . . ?
O006 C00W C011 106.05(9) . . ?
C00R C00W H00X 109.0 . . ?
C011 C00W C00R 111.77(9) . . ?
C011 C00W H00X 109.0 . . ?
C00N C00X C00U 119.18(13) . . ?
C00N C00X H00Y 120.4 . . ?
C00U C00X H00Y 120.4 . . ?
C00T C00Y H00Z 109.5 . . ?
C00T C00Y H 109.5 . . ?
C00T C00Y HA 109.5 . . ?
H00Z C00Y H 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00L C00Z H00 119.5 . . ?
C00V C00Z C00L 120.93(13) . . ?
C00V C00Z H00 119.5 . . ?
C00M C010 H01A 109.5 . . ?
C00M C010 H01B 109.5 . . ?
C00M C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N00E C011 C00T 102.10(9) . . ?
N00E C011 C00W 112.94(9) . . ?
N00E C011 H011 109.4 . . ?
C00T C011 H011 109.4 . . ?
C00W C011 C00T 113.38(10) . . ?
C00W C011 H011 109.4 . . ?
O003 C012 H01D 109.5 . . ?
O003 C012 H01E 109.5 . . ?
O003 C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
O00B C013 H01G 109.5 . . ?
O00B C013 H01H 109.5 . . ?
O00B C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
O10 C014 H01J 110.1 . . ?
O10 C014 H01K 110.1 . . ?
O10 C014 C016 107.89(18) . . ?
H01J C014 H01K 108.4 . . ?
C016 C014 H01J 110.1 . . ?
C016 C014 H01K 110.1 . . ?
O10 C015 H01L 110.0 . . ?
O10 C015 H01M 110.0 . . ?
O10 C015 C017 108.3(2) . . ?
H01L C015 H01M 108.4 . . ?
C017 C015 H01L 110.0 . . ?
C017 C015 H01M 110.0 . . ?
C014 C016 H01N 109.5 . . ?
C014 C016 H01O 109.5 . . ?
C014 C016 H01P 109.5 . . ?
H01N C016 H01O 109.5 . . ?
H01N C016 H01P 109.5 . . ?
H01O C016 H01P 109.5 . . ?
C015 C017 H01Q 109.5 . . ?
C015 C017 H01R 109.5 . . ?
C015 C017 H01S 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
H01Q C017 H01S 109.5 . . ?
H01R C017 H01S 109.5 . . ?


_olex2_exptl_crystal_mounting_method 'silicone grease on kapton loop'
_olex2_submission_special_instructions 'No special instructions were received'
