# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_MBZH-MsO
_database_code_depnum_ccdc_archive 'CCDC 2236578'
loop_
_audit_author_name
_audit_author_address
'Eduardo Luciano Gutierrez'
;Instituto de Quimica, Fisica de Materiales, Medio Ambiente y Energia (INQUIMAE)
Argentina
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'Mebendazolium mesylate anhydride salt'
_chemical_formula_moiety         'C16 H14 N3 O3, C H3 O3 S'
_chemical_formula_sum            'C17 H17 N3 O6 S'
_chemical_formula_weight         391.39
_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'
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           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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.2177(3)
_cell_length_b                   9.2009(4)
_cell_length_c                   27.0007(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1793.09(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1140
_cell_measurement_theta_min      4.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6778
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.631
_diffrn_reflns_theta_min         5.078
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  13.00   1.00   13.57    --    0.00  98.00  20.00   25
  2  ω    -78.00 -23.00   1.00   55.52    --  -59.32  98.00  20.00   55
  3  ω   -133.00 -84.00   1.00   55.52    --  -59.32 -98.00 -87.00   49
  4  ω      1.00  55.00   1.00   55.52    --   59.32 -98.00 -87.00   54
  5  ω     74.00  99.00   1.00  156.51    --  116.00 -98.00 -87.00   25
  6  ω    112.00 138.00   1.00  156.51    --  116.00  98.00  20.00   26
  7  ω    -69.00 -38.00   1.00   13.57    --    0.00 178.00 120.00   31
  8  ω    -82.00 -37.00   1.00   13.57    --    0.00 178.00 -30.00   45
  9  ω   -121.00 -76.00   1.00   55.52    --  -59.32-125.00   0.00   45
 10  ω   -131.00 -93.00   1.00   55.52    --  -59.32 -94.00-150.00   38
 11  ω   -123.00 -84.00   1.00   55.52    --  -59.32 -94.00  60.00   39
 12  ω   -133.00 -84.00   1.00   55.52    --  -59.32 -94.00 150.00   49
 13  ω    147.00 176.00   1.00  156.51    --  116.00  77.00-120.00   29
 14  ω     43.00 106.00   1.00  156.51    --  116.00 -91.00-150.00   63
 15  ω     63.00 107.00   1.00  156.51    --  116.00 -63.00 -90.00   44
 16  ω     48.00  95.00   1.00  156.51    --  116.00 -91.00 -30.00   47
 17  ω    131.00 165.00   1.00  156.51    --  116.00  63.00 150.00   34
 18  ω    102.00 135.00   1.00  156.51    --  116.00  77.00-120.00   33
 19  ω    100.00 127.00   1.00  156.51    --  116.00 -77.00 -90.00   27
 20  ω    104.00 162.00   1.00  156.51    --  116.00  77.00-180.00   58
 21  ω     47.00  74.00   1.00  156.51    --  116.00 -77.00 -90.00   27
 22  ω    103.00 130.00   1.00  156.51    --  116.00  37.00 150.00   27
 23  ω    135.00 175.00   1.00  156.51    --  116.00 111.00 -60.00   40
 24  ω    112.00 178.00   1.00  156.51    --  116.00 111.00 -90.00   66
 25  ω     44.00  90.00   1.00  156.51    --  116.00 -91.00  90.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1286180000
_diffrn_orient_matrix_UB_12      -0.0186354000
_diffrn_orient_matrix_UB_13      0.0451612000
_diffrn_orient_matrix_UB_21      0.1199099000
_diffrn_orient_matrix_UB_22      -0.1079450000
_diffrn_orient_matrix_UB_23      -0.0295445000
_diffrn_orient_matrix_UB_31      0.1209290000
_diffrn_orient_matrix_UB_32      0.1265543000
_diffrn_orient_matrix_UB_33      -0.0186179000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.577
_reflns_Friedel_fraction_full    0.833
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                2774
_reflns_number_total             3311
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+1.9502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1814
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
1.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 1.0326(2) 0.73790(16) 0.34083(7) 0.0486(4) Uani 1 1 d . . . . .
O1 O 1.3641(7) 0.3640(6) 0.25309(19) 0.0612(13) Uani 1 1 d . . . . .
O2 O 1.2423(8) 0.1476(6) 0.2748(2) 0.0663(14) Uani 1 1 d . . . . .
O3 O 0.1488(8) 0.3351(7) 0.4179(2) 0.0773(17) Uani 1 1 d . . . . .
O4 O 0.8497(6) 0.6835(5) 0.3534(2) 0.0584(13) Uani 1 1 d . . . . .
O5 O 1.1153(8) 0.6549(6) 0.3011(2) 0.0689(15) Uani 1 1 d . . . . .
O6 O 1.0404(9) 0.8913(6) 0.3317(3) 0.087(2) Uani 1 1 d . . . . .
N1 N 1.0980(8) 0.3612(6) 0.2925(2) 0.0518(14) Uani 1 1 d . . . . .
H1 H 1.108799 0.454085 0.290497 0.062 Uiso 1 1 calc R U . . .
N2 N 0.8129(7) 0.3874(6) 0.3344(2) 0.0514(14) Uani 1 1 d . . . . .
H2 H 0.808320 0.480745 0.333959 0.062 Uiso 1 1 calc R U . . .
N3 N 0.9095(7) 0.1665(6) 0.3216(2) 0.0475(13) Uani 1 1 d . . . . .
H3 H 0.977395 0.095290 0.311787 0.057 Uiso 1 1 calc R U . . .
C1 C 1.5189(10) 0.2903(9) 0.2301(3) 0.064(2) Uani 1 1 d . . . . .
H1A H 1.574170 0.224741 0.253456 0.097 Uiso 1 1 calc R U . . .
H1B H 1.609124 0.360665 0.219717 0.097 Uiso 1 1 calc R U . . .
H1C H 1.476010 0.236693 0.201823 0.097 Uiso 1 1 calc R U . . .
C2 C 1.2377(9) 0.2772(8) 0.2728(3) 0.0528(16) Uani 1 1 d . . . . .
C3 C 0.9455(9) 0.3076(7) 0.3148(2) 0.0464(14) Uani 1 1 d . . . . .
C4 C 0.6818(9) 0.2968(7) 0.3558(2) 0.0466(15) Uani 1 1 d . . . . .
C5 C 0.7441(9) 0.1546(7) 0.3473(2) 0.0450(13) Uani 1 1 d . . . . .
C6 C 0.6461(10) 0.0359(7) 0.3641(3) 0.0539(17) Uani 1 1 d . . . . .
H6 H 0.686265 -0.058408 0.357903 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4854(10) 0.0626(8) 0.3905(3) 0.0562(17) Uani 1 1 d . . . . .
H7 H 0.417930 -0.015401 0.402994 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4211(9) 0.2064(8) 0.3991(3) 0.0524(17) Uani 1 1 d . . . . .
C9 C 0.5177(9) 0.3255(8) 0.3807(3) 0.0521(15) Uani 1 1 d . . . . .
H9 H 0.474317 0.419896 0.384874 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2441(9) 0.2279(8) 0.4260(3) 0.0546(17) Uani 1 1 d . . . . .
C11 C 0.1807(10) 0.1154(8) 0.4620(3) 0.0521(16) Uani 1 1 d . . . . .
C12 C -0.0055(10) 0.0776(9) 0.4634(3) 0.0621(19) Uani 1 1 d . . . . .
H12 H -0.089636 0.125126 0.442979 0.074 Uiso 1 1 calc R U . . .
C13 C -0.0660(13) -0.0302(11) 0.4950(4) 0.083(3) Uani 1 1 d . . . . .
H13 H -0.190667 -0.055532 0.495752 0.099 Uiso 1 1 calc R U . . .
C14 C 0.0573(17) -0.0996(11) 0.5252(4) 0.090(3) Uani 1 1 d . . . . .
H14 H 0.017488 -0.175103 0.545477 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2378(16) -0.0585(12) 0.5256(3) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.319352 -0.102051 0.547794 0.103 Uiso 1 1 calc R U . . .
C16 C 0.3019(12) 0.0466(10) 0.4938(3) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.426814 0.071318 0.493734 0.083 Uiso 1 1 calc R U . . .
C17 C 1.1696(13) 0.7041(11) 0.3925(4) 0.083(3) Uani 1 1 d . . . . .
H17A H 1.127409 0.762566 0.419731 0.124 Uiso 1 1 calc R U . . .
H17B H 1.296124 0.727763 0.385143 0.124 Uiso 1 1 calc R U . . .
H17C H 1.160855 0.603156 0.401285 0.124 Uiso 1 1 calc R U . . .


_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
S1 O4 1.452(5) . ?
S1 O5 1.447(5) . ?
S1 O6 1.434(5) . ?
S1 C17 1.739(9) . ?
O1 C1 1.447(8) . ?
O1 C2 1.324(8) . ?
O2 C2 1.194(9) . ?
O3 C10 1.221(9) . ?
N1 H1 0.8600 . ?
N1 C2 1.377(8) . ?
N1 C3 1.348(8) . ?
N2 H2 0.8600 . ?
N2 C3 1.317(8) . ?
N2 C4 1.388(8) . ?
N3 H3 0.8600 . ?
N3 C3 1.337(8) . ?
N3 C5 1.384(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 C5 1.403(9) . ?
C4 C9 1.387(9) . ?
C5 C6 1.378(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.422(10) . ?
C8 C9 1.391(9) . ?
C8 C10 1.481(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.493(10) . ?
C11 C12 1.388(10) . ?
C11 C16 1.380(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
O4 S1 C17 105.5(4) . . ?
O5 S1 O4 111.5(3) . . ?
O5 S1 C17 105.5(5) . . ?
O6 S1 O4 114.5(3) . . ?
O6 S1 O5 112.1(4) . . ?
O6 S1 C17 106.9(5) . . ?
C2 O1 C1 115.0(6) . . ?
C2 N1 H1 117.8 . . ?
C3 N1 H1 117.8 . . ?
C3 N1 C2 124.4(6) . . ?
C3 N2 H2 125.4 . . ?
C3 N2 C4 109.2(5) . . ?
C4 N2 H2 125.4 . . ?
C3 N3 H3 125.9 . . ?
C3 N3 C5 108.2(5) . . ?
C5 N3 H3 125.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 108.8(6) . . ?
O2 C2 O1 127.0(7) . . ?
O2 C2 N1 124.3(7) . . ?
N2 C3 N1 124.7(6) . . ?
N2 C3 N3 110.2(6) . . ?
N3 C3 N1 125.1(6) . . ?
N2 C4 C5 105.8(5) . . ?
C9 C4 N2 132.1(6) . . ?
C9 C4 C5 122.1(6) . . ?
N3 C5 C4 106.6(5) . . ?
C6 C5 N3 132.1(6) . . ?
C6 C5 C4 121.3(6) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.4(6) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(7) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C10 119.1(7) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 C10 120.1(6) . . ?
C4 C9 C8 116.8(6) . . ?
C4 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
O3 C10 C8 120.4(7) . . ?
O3 C10 C11 120.2(6) . . ?
C8 C10 C11 119.4(7) . . ?
C12 C11 C10 119.2(7) . . ?
C16 C11 C10 122.0(7) . . ?
C16 C11 C12 118.8(8) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(9) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(9) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(10) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(9) . . ?
C15 C16 H16 120.0 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O5 0.86 1.87 2.715(7) 167.0 . yes
N2 H2 O4 0.86 1.96 2.785(7) 160.2 . yes
N2 H2 O5 0.86 2.87 3.410(7) 122.1 . yes
N3 H3 O6 0.86 2.00 2.716(7) 139.4 1_545 yes
C6 H6 O6 0.93 2.69 3.261(9) 120.2 1_545 yes
C17 H17C O3 0.96 2.51 3.467(11) 175.6 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C10 C11 C12 39.3(11) . . . . ?
O3 C10 C11 C16 -141.2(8) . . . . ?
N2 C4 C5 N3 0.5(7) . . . . ?
N2 C4 C5 C6 179.6(7) . . . . ?
N2 C4 C9 C8 -177.9(7) . . . . ?
N3 C5 C6 C7 177.7(7) . . . . ?
C1 O1 C2 O2 2.6(12) . . . . ?
C1 O1 C2 N1 -179.0(6) . . . . ?
C2 N1 C3 N2 178.9(7) . . . . ?
C2 N1 C3 N3 1.1(11) . . . . ?
C3 N1 C2 O1 178.8(6) . . . . ?
C3 N1 C2 O2 -2.7(12) . . . . ?
C3 N2 C4 C5 -0.6(8) . . . . ?
C3 N2 C4 C9 -179.7(7) . . . . ?
C3 N3 C5 C4 -0.2(7) . . . . ?
C3 N3 C5 C6 -179.2(8) . . . . ?
C4 N2 C3 N1 -177.5(6) . . . . ?
C4 N2 C3 N3 0.5(8) . . . . ?
C4 C5 C6 C7 -1.2(11) . . . . ?
C5 N3 C3 N1 177.8(6) . . . . ?
C5 N3 C3 N2 -0.2(8) . . . . ?
C5 C4 C9 C8 3.1(10) . . . . ?
C5 C6 C7 C8 1.5(12) . . . . ?
C6 C7 C8 C9 0.5(12) . . . . ?
C6 C7 C8 C10 177.5(7) . . . . ?
C7 C8 C9 C4 -2.8(11) . . . . ?
C7 C8 C10 O3 -151.1(8) . . . . ?
C7 C8 C10 C11 27.3(10) . . . . ?
C8 C10 C11 C12 -139.1(7) . . . . ?
C8 C10 C11 C16 40.4(10) . . . . ?
C9 C4 C5 N3 179.7(6) . . . . ?
C9 C4 C5 C6 -1.2(10) . . . . ?
C9 C8 C10 O3 25.9(11) . . . . ?
C9 C8 C10 C11 -155.7(7) . . . . ?
C10 C8 C9 C4 -179.7(6) . . . . ?
C10 C11 C12 C13 177.4(7) . . . . ?
C10 C11 C16 C15 -178.6(8) . . . . ?
C11 C12 C13 C14 0.3(14) . . . . ?
C12 C11 C16 C15 0.8(12) . . . . ?
C12 C13 C14 C15 2.8(16) . . . . ?
C13 C14 C15 C16 -4.1(17) . . . . ?
C14 C15 C16 C11 2.2(15) . . . . ?
C16 C11 C12 C13 -2.1(12) . . . . ?

_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.456
# start Validation Reply Form
_vrf_PLAT340_MBZH-MsO            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01129 Ang.
RESPONSE: Crystals were weakly-diffracting, not all high angle reflections were 
observed conducting to the observed bond resolution. 
In addition, provided model for the structure represents correctly 
the expected molecule. Crystallographic data is also in agreement 
with other structural information using other characterization 
techniques.
;
