# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mo_pg010223_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2354489'
loop_
_audit_author_name
_audit_author_address
'SUBAL MONDAL'
;IACS
India
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Ester
_chemical_formula_moiety         'C14 H12 O4 S'
_chemical_formula_sum            'C14 H12 O4 S'
_chemical_formula_weight         276.30
_chemical_absolute_configuration ?
_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'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.6986(10)
_cell_length_b                   5.2970(8)
_cell_length_c                   27.895(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1285.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5497
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0989 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8546.
The λ/2 correction factor is Not present.
;
_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    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13857
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      146.28
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                2761
_reflns_number_total             3131
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.068
_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)+(0.0312P)²+0.3457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C12(H12), C13(H13), C10(H10), C14(H14), C11(H11),
 C4(H4)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
S1 S 0.52310(6) 0.59894(12) 0.33077(2) 0.01937(15) Uani 1 1 d . . . . .
O1 O 0.66818(19) 0.4732(4) 0.32468(8) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.5180(2) 0.8675(4) 0.32236(8) 0.0274(5) Uani 1 1 d . . . . .
O3 O 0.3280(3) 0.4289(4) 0.53068(8) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.5195(3) 0.3365(6) 0.41541(11) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.589072 0.222830 0.400480 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3117(3) 0.6707(6) 0.45826(11) 0.0273(6) Uani 1 1 d . . . . .
H6 H 0.239542 0.780832 0.472995 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3575(3) 0.7085(6) 0.41091(11) 0.0241(6) Uani 1 1 d . . . . .
H7 H 0.318320 0.847033 0.393055 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4607(3) 0.5417(5) 0.39011(10) 0.0213(6) Uani 1 1 d . . . . .
C5 C 0.3731(3) 0.4705(6) 0.48321(10) 0.0246(6) Uani 1 1 d . . . . .
O4 O 0.4798(4) 0.7492(7) 0.55306(10) 0.0738(11) Uani 1 1 d . . . . .
C12 C 0.2280(4) 0.4670(7) 0.70552(11) 0.0339(7) Uani 1 1 d . . . . .
H12 H 0.192474 0.441619 0.737354 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3861(3) 0.4507(6) 0.29422(10) 0.0240(6) Uani 1 1 d . . . . .
H1A H 0.412891 0.477145 0.260464 0.036 Uiso 1 1 calc R U . . .
H1B H 0.284417 0.522770 0.300605 0.036 Uiso 1 1 calc R U . . .
H1C H 0.384580 0.269368 0.301167 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3257(4) 0.6648(7) 0.69542(12) 0.0340(7) Uani 1 1 d . . . . .
H13 H 0.357375 0.775665 0.720301 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2322(4) 0.3409(6) 0.62292(12) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.199847 0.229970 0.598148 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3777(4) 0.7020(7) 0.64907(12) 0.0340(8) Uani 1 1 d . . . . .
H14 H 0.445246 0.838062 0.642104 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1817(4) 0.3057(6) 0.66938(12) 0.0357(7) Uani 1 1 d . . . . .
H11 H 0.114601 0.169374 0.676552 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3307(4) 0.5398(6) 0.61276(11) 0.0291(7) Uani 1 1 d . . . . .
C4 C 0.4752(3) 0.3005(6) 0.46255(11) 0.0281(6) Uani 1 1 d . . . . .
H4 H 0.513948 0.161923 0.480494 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3893(4) 0.5890(7) 0.56371(12) 0.0343(8) Uani 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
S1 O1 1.4370(18) . ?
S1 O2 1.442(2) . ?
S1 C2 1.768(3) . ?
S1 C1 1.754(3) . ?
O3 C5 1.399(4) . ?
O3 C8 1.361(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(4) . ?
C3 C4 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C6 C5 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.387(4) . ?
C5 C4 1.390(4) . ?
O4 C8 1.196(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C12 C11 1.381(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C10 C9 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C9 1.390(5) . ?
C11 H11 0.9500 . ?
C9 C8 1.483(4) . ?
C4 H4 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
O1 S1 O2 117.69(12) . . ?
O1 S1 C2 107.49(13) . . ?
O1 S1 C1 108.69(13) . . ?
O2 S1 C2 108.18(13) . . ?
O2 S1 C1 109.04(14) . . ?
C1 S1 C2 105.02(14) . . ?
C8 O3 C5 115.6(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 C6 119.3(3) . . ?
C2 C7 H7 120.3 . . ?
C3 C2 S1 119.7(2) . . ?
C7 C2 S1 118.7(2) . . ?
C7 C2 C3 121.5(3) . . ?
C6 C5 O3 119.4(3) . . ?
C6 C5 C4 122.5(3) . . ?
C4 C5 O3 118.0(3) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C9 119.8(3) . . ?
C9 C14 H14 120.1 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C8 122.3(3) . . ?
C14 C9 C8 117.6(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
O3 C8 C9 112.4(3) . . ?
O4 C8 O3 122.2(3) . . ?
O4 C8 C9 125.5(3) . . ?

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
O1 S1 C2 C3 -21.1(3) . . . . ?
O1 S1 C2 C7 156.8(2) . . . . ?
O2 S1 C2 C3 -149.1(2) . . . . ?
O2 S1 C2 C7 28.8(3) . . . . ?
O3 C5 C4 C3 179.1(3) . . . . ?
C6 C7 C2 S1 -177.7(2) . . . . ?
C6 C7 C2 C3 0.2(4) . . . . ?
C6 C5 C4 C3 1.4(5) . . . . ?
C7 C6 C5 O3 -179.7(3) . . . . ?
C7 C6 C5 C4 -2.1(5) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C5 O3 C8 O4 -2.4(5) . . . . ?
C5 O3 C8 C9 177.5(3) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C1 S1 C2 C3 94.5(3) . . . . ?
C1 S1 C2 C7 -87.5(2) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?
C13 C14 C9 C10 -0.1(5) . . . . ?
C13 C14 C9 C8 179.7(3) . . . . ?
C10 C9 C8 O3 3.9(5) . . . . ?
C10 C9 C8 O4 -176.2(4) . . . . ?
C14 C9 C8 O3 -176.0(3) . . . . ?
C14 C9 C8 O4 4.0(6) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C10 C9 C14 -0.1(5) . . . . ?
C11 C10 C9 C8 -179.9(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C4 C3 C2 S1 177.0(2) . . . . ?
C4 C3 C2 C7 -0.9(4) . . . . ?
C8 O3 C5 C6 -75.4(4) . . . . ?
C8 O3 C5 C4 106.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_pg080124_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2354490'
loop_
_audit_author_name
_audit_author_address
'SUBAL MONDAL'
;IACS
India
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H15 N O3)'
_chemical_formula_sum            'C30 H30 N2 O6'
_chemical_formula_weight         514.56
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.402(2)
_cell_length_b                   12.593(4)
_cell_length_c                   15.571(5)
_cell_angle_alpha                75.320(10)
_cell_angle_beta                 76.785(10)
_cell_angle_gamma                82.923(11)
_cell_volume                     1363.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6783
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.1056 after correction.
The Ratio of minimum to maximum transmission is 0.7159.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20198
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.689
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      162.72
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4995
_reflns_number_total             9081
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.054
_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)+(0.1818P)²+0.1156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.3264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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:
 C00X(H00X), C00Y(H00Y)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00D), C010(H01G,H01H,H01I), C011(H01A,H01B,H01C), C012(H01D,
 H01E,H01F)
2.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.3877(2) 0.46565(15) 0.75802(11) 0.0455(4) Uani 1 1 d . . . . .
H001 H 0.420181 0.451623 0.706507 0.068 Uiso 1 1 calc R U . . .
O002 O 0.2195(2) 0.58833(13) 0.88607(10) 0.0423(4) Uani 1 1 d . . . . .
O003 O 0.4401(2) 0.20946(13) 0.47409(11) 0.0419(4) Uani 1 1 d . . . . .
O004 O 0.2779(2) 0.34845(13) 0.39476(13) 0.0479(4) Uani 1 1 d . . . . .
O005 O 0.2780(2) 0.31360(15) 0.61616(12) 0.0499(4) Uani 1 1 d . . . . .
H005 H 0.241245 0.358758 0.649060 0.075 Uiso 1 1 calc R U . . .
O006 O 0.3118(3) 0.71915(14) 0.75933(12) 0.0491(4) Uani 1 1 d . . . . .
N007 N 0.5457(3) 0.39914(16) 0.59493(13) 0.0397(4) Uani 1 1 d . . . . .
N008 N 0.1012(3) 0.43399(16) 0.73993(13) 0.0404(4) Uani 1 1 d . . . . .
C009 C 0.2315(3) 0.16236(17) 0.39759(15) 0.0361(4) Uani 1 1 d . . . . .
C00A C 0.7202(3) 0.42498(19) 0.54857(16) 0.0404(5) Uani 1 1 d . . . . .
H00A H 0.784468 0.473134 0.567265 0.048 Uiso 1 1 calc R U . . .
C00B C 0.4320(3) 0.70987(17) 0.89203(14) 0.0372(4) Uani 1 1 d . . . . .
C00C C 0.3202(3) 0.67573(17) 0.83679(14) 0.0380(5) Uani 1 1 d . . . . .
C00D C 0.5314(3) 0.28667(17) 0.49593(15) 0.0368(4) Uani 1 1 d . . . . .
C00E C 0.4395(3) 0.33200(18) 0.57271(15) 0.0382(5) Uani 1 1 d . . . . .
C00F C 0.3145(3) 0.25047(17) 0.42016(14) 0.0368(4) Uani 1 1 d . . . . .
C00G C 0.7038(3) 0.31170(19) 0.44877(16) 0.0425(5) Uani 1 1 d . . . . .
H00G H 0.758168 0.281930 0.397695 0.051 Uiso 1 1 calc R U . . .
C00H C 0.2139(3) 0.48065(18) 0.77741(14) 0.0382(5) Uani 1 1 d . . . . .
C00I C 0.1106(3) 0.19357(17) 0.33778(15) 0.0395(5) Uani 1 1 d . . . . .
H00I H 0.084934 0.269414 0.312434 0.047 Uiso 1 1 calc R U . . .
C00J C -0.0875(3) 0.44893(19) 0.75743(16) 0.0429(5) Uani 1 1 d . . . . .
H00J H -0.156214 0.415098 0.728326 0.051 Uiso 1 1 calc R U . . .
C00K C -0.1802(3) 0.5112(2) 0.81565(17) 0.0454(5) Uani 1 1 d . . . . .
H00K H -0.312114 0.521281 0.827320 0.054 Uiso 1 1 calc R U . . .
C00L C 0.5358(3) 0.8015(2) 0.85317(17) 0.0459(5) Uani 1 1 d . . . . .
H00L H 0.534757 0.840685 0.792475 0.055 Uiso 1 1 calc R U . . .
C00M C 0.4350(3) 0.6542(2) 0.98098(16) 0.0433(5) Uani 1 1 d . . . . .
H00M H 0.365049 0.591380 1.007966 0.052 Uiso 1 1 calc R U . . .
C00N C 0.1144(3) 0.54539(18) 0.83989(15) 0.0387(5) Uani 1 1 d . . . . .
C00O C 0.0269(3) 0.11456(19) 0.31472(16) 0.0420(5) Uani 1 1 d . . . . .
H00O H -0.054404 0.137338 0.273253 0.050 Uiso 1 1 calc R U . . .
C00P C 0.8040(3) 0.3827(2) 0.47572(17) 0.0450(5) Uani 1 1 d . . . . .
H00P H 0.926189 0.400320 0.443754 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.6438(3) 0.7810(2) 0.99319(18) 0.0476(5) Uani 1 1 d . . . . .
C00R C 0.5400(4) 0.6895(2) 1.03113(18) 0.0495(6) Uani 1 1 d . . . . .
H00R H 0.540357 0.650627 1.091943 0.059 Uiso 1 1 calc R U . . .
C00S C -0.0746(3) 0.5606(2) 0.85842(16) 0.0446(5) Uani 1 1 d . . . . .
H00S H -0.135409 0.604109 0.899773 0.053 Uiso 1 1 calc R U . . .
C00T C 0.0602(4) 0.00232(19) 0.35142(16) 0.0442(5) Uani 1 1 d . . . . .
C00U C 0.2697(4) 0.05025(19) 0.43371(18) 0.0487(6) Uani 1 1 d . . . . .
H00U H 0.353462 0.027477 0.473972 0.058 Uiso 1 1 calc R U . . .
C00V C 0.6408(4) 0.8355(2) 0.90347(19) 0.0513(6) Uani 1 1 d . . . . .
H00V H 0.712415 0.897459 0.876064 0.062 Uiso 1 1 calc R U . . .
C00W C 0.1842(4) -0.0275(2) 0.4102(2) 0.0548(7) Uani 1 1 d . . . . .
H00W H 0.210986 -0.103330 0.435044 0.066 Uiso 1 1 calc R U . . .
C00X C -0.0324(4) -0.0848(2) 0.3283(2) 0.0590(7) Uani 1 1 d . . . . .
H00X H -0.063212 -0.143350 0.385340 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.7610(4) 0.8174(3) 1.0489(2) 0.0602(7) Uani 1 1 d . . . . .
H00Y H 0.721635 0.774637 1.112784 0.072 Uiso 1 1 calc R U . . .
C00Z C -0.2140(6) -0.0434(3) 0.2972(3) 0.0827(11) Uani 1 1 d . . . . .
H00B H -0.292531 -0.002310 0.339354 0.124 Uiso 1 1 calc R U . . .
H00C H -0.278809 -0.106168 0.295962 0.124 Uiso 1 1 calc R U . . .
H00D H -0.187598 0.004852 0.236285 0.124 Uiso 1 1 calc R U . . .
C010 C 0.1039(6) -0.1388(3) 0.2599(3) 0.0921(13) Uani 1 1 d . . . . .
H01G H 0.128686 -0.085876 0.201097 0.138 Uiso 1 1 calc R U . . .
H01H H 0.050250 -0.202972 0.253438 0.138 Uiso 1 1 calc R U . . .
H01I H 0.220544 -0.162177 0.281214 0.138 Uiso 1 1 calc R U . . .
C011 C 0.9636(5) 0.7848(4) 1.0202(3) 0.0871(12) Uani 1 1 d . . . . .
H01A H 1.011694 0.828431 0.959226 0.131 Uiso 1 1 calc R U . . .
H01B H 0.979073 0.706453 1.019850 0.131 Uiso 1 1 calc R U . . .
H01C H 1.032253 0.798095 1.062911 0.131 Uiso 1 1 calc R U . . .
C012 C 0.7232(8) 0.9346(4) 1.0512(4) 0.123(2) Uani 1 1 d . . . . .
H01D H 0.785676 0.950198 1.095315 0.184 Uiso 1 1 calc R U . . .
H01E H 0.588861 0.950868 1.068873 0.184 Uiso 1 1 calc R U . . .
H01F H 0.770116 0.980459 0.990933 0.184 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
O001 H001 0.8400 . ?
O001 C00H 1.254(3) . ?
O002 C00C 1.367(3) . ?
O002 C00N 1.404(3) . ?
O003 C00D 1.397(3) . ?
O003 C00F 1.362(3) . ?
O004 C00F 1.213(3) . ?
O005 H005 0.8400 . ?
O005 C00E 1.248(3) . ?
O006 C00C 1.204(3) . ?
N007 C00A 1.361(3) . ?
N007 C00E 1.375(3) . ?
N008 C00H 1.378(3) . ?
N008 C00J 1.359(3) . ?
C009 C00F 1.482(3) . ?
C009 C00I 1.390(3) . ?
C009 C00U 1.400(3) . ?
C00A H00A 0.9500 . ?
C00A C00P 1.363(3) . ?
C00B C00C 1.486(3) . ?
C00B C00L 1.393(3) . ?
C00B C00M 1.389(3) . ?
C00D C00E 1.448(3) . ?
C00D C00G 1.349(3) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.422(3) . ?
C00H C00N 1.442(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.392(3) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.361(3) . ?
C00K H00K 0.9500 . ?
C00K C00S 1.417(3) . ?
C00L H00L 0.9500 . ?
C00L C00V 1.389(4) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.397(3) . ?
C00N C00S 1.362(3) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.398(3) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.390(4) . ?
C00Q C00V 1.396(4) . ?
C00Q C00Y 1.535(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00W 1.395(4) . ?
C00T C00X 1.517(3) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.390(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 1.0000 . ?
C00X C00Z 1.520(5) . ?
C00X C010 1.524(5) . ?
C00Y H00Y 1.0000 . ?
C00Y C011 1.500(5) . ?
C00Y C012 1.476(5) . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C00Z H00D 0.9800 . ?
C010 H01G 0.9800 . ?
C010 H01H 0.9800 . ?
C010 H01I 0.9800 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 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
C00H O001 H001 109.5 . . ?
C00C O002 C00N 116.63(17) . . ?
C00F O003 C00D 116.34(16) . . ?
C00E O005 H005 109.5 . . ?
C00A N007 C00E 124.25(19) . . ?
C00J N008 C00H 123.8(2) . . ?
C00I C009 C00F 117.87(19) . . ?
C00I C009 C00U 119.2(2) . . ?
C00U C009 C00F 123.0(2) . . ?
N007 C00A H00A 119.5 . . ?
N007 C00A C00P 120.9(2) . . ?
C00P C00A H00A 119.5 . . ?
C00L C00B C00C 118.6(2) . . ?
C00M C00B C00C 122.3(2) . . ?
C00M C00B C00L 119.1(2) . . ?
O002 C00C C00B 111.34(18) . . ?
O006 C00C O002 122.5(2) . . ?
O006 C00C C00B 126.1(2) . . ?
O003 C00D C00E 117.80(19) . . ?
C00G C00D O003 119.6(2) . . ?
C00G C00D C00E 122.5(2) . . ?
O005 C00E N007 121.5(2) . . ?
O005 C00E C00D 124.4(2) . . ?
N007 C00E C00D 114.11(19) . . ?
O003 C00F C009 112.23(17) . . ?
O004 C00F O003 122.35(19) . . ?
O004 C00F C009 125.4(2) . . ?
C00D C00G H00G 120.1 . . ?
C00D C00G C00P 119.8(2) . . ?
C00P C00G H00G 120.1 . . ?
O001 C00H N008 121.4(2) . . ?
O001 C00H C00N 124.4(2) . . ?
N008 C00H C00N 114.23(19) . . ?
C009 C00I H00I 119.7 . . ?
C009 C00I C00O 120.5(2) . . ?
C00O C00I H00I 119.7 . . ?
N008 C00J H00J 119.2 . . ?
C00K C00J N008 121.5(2) . . ?
C00K C00J H00J 119.2 . . ?
C00J C00K H00K 120.9 . . ?
C00J C00K C00S 118.2(2) . . ?
C00S C00K H00K 120.9 . . ?
C00B C00L H00L 120.1 . . ?
C00V C00L C00B 119.8(2) . . ?
C00V C00L H00L 120.1 . . ?
C00B C00M H00M 119.7 . . ?
C00B C00M C00R 120.6(2) . . ?
C00R C00M H00M 119.7 . . ?
O002 C00N C00H 117.36(19) . . ?
C00S C00N O002 120.0(2) . . ?
C00S C00N C00H 122.5(2) . . ?
C00I C00O H00O 119.4 . . ?
C00I C00O C00T 121.2(2) . . ?
C00T C00O H00O 119.4 . . ?
C00A C00P C00G 118.3(2) . . ?
C00A C00P H00P 120.8 . . ?
C00G C00P H00P 120.8 . . ?
C00R C00Q C00V 117.9(2) . . ?
C00R C00Q C00Y 120.0(3) . . ?
C00V C00Q C00Y 122.0(2) . . ?
C00M C00R H00R 119.6 . . ?
C00Q C00R C00M 120.8(2) . . ?
C00Q C00R H00R 119.6 . . ?
C00K C00S H00S 120.2 . . ?
C00N C00S C00K 119.6(2) . . ?
C00N C00S H00S 120.2 . . ?
C00O C00T C00X 122.0(2) . . ?
C00W C00T C00O 117.4(2) . . ?
C00W C00T C00X 120.6(2) . . ?
C009 C00U H00U 120.2 . . ?
C00W C00U C009 119.5(2) . . ?
C00W C00U H00U 120.2 . . ?
C00L C00V C00Q 121.8(2) . . ?
C00L C00V H00V 119.1 . . ?
C00Q C00V H00V 119.1 . . ?
C00T C00W H00W 118.9 . . ?
C00U C00W C00T 122.1(2) . . ?
C00U C00W H00W 118.9 . . ?
C00T C00X H00X 106.8 . . ?
C00T C00X C00Z 113.9(2) . . ?
C00T C00X C010 110.3(2) . . ?
C00Z C00X H00X 106.8 . . ?
C00Z C00X C010 111.8(3) . . ?
C010 C00X H00X 106.8 . . ?
C00Q C00Y H00Y 106.1 . . ?
C011 C00Y C00Q 111.2(2) . . ?
C011 C00Y H00Y 106.1 . . ?
C012 C00Y C00Q 113.1(3) . . ?
C012 C00Y H00Y 106.1 . . ?
C012 C00Y C011 113.5(4) . . ?
C00X C00Z H00B 109.5 . . ?
C00X C00Z H00C 109.5 . . ?
C00X C00Z H00D 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
H00B C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
C00X C010 H01G 109.5 . . ?
C00X C010 H01H 109.5 . . ?
C00X C010 H01I 109.5 . . ?
H01G C010 H01H 109.5 . . ?
H01G C010 H01I 109.5 . . ?
H01H C010 H01I 109.5 . . ?
C00Y C011 H01A 109.5 . . ?
C00Y C011 H01B 109.5 . . ?
C00Y C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00Y C012 H01D 109.5 . . ?
C00Y C012 H01E 109.5 . . ?
C00Y C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?

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
O001 C00H C00N O002 -4.2(3) . . . . ?
O001 C00H C00N C00S 179.3(2) . . . . ?
O002 C00N C00S C00K -176.1(2) . . . . ?
O003 C00D C00E O005 -6.1(3) . . . . ?
O003 C00D C00E N007 174.10(17) . . . . ?
O003 C00D C00G C00P -174.45(19) . . . . ?
N007 C00A C00P C00G 0.6(3) . . . . ?
N008 C00H C00N O002 175.15(18) . . . . ?
N008 C00H C00N C00S -1.3(3) . . . . ?
N008 C00J C00K C00S -0.1(3) . . . . ?
C009 C00I C00O C00T 0.6(4) . . . . ?
C009 C00U C00W C00T 0.0(4) . . . . ?
C00A N007 C00E O005 -177.9(2) . . . . ?
C00A N007 C00E C00D 1.9(3) . . . . ?
C00B C00L C00V C00Q -0.9(4) . . . . ?
C00B C00M C00R C00Q -0.1(4) . . . . ?
C00C O002 C00N C00H 74.4(3) . . . . ?
C00C O002 C00N C00S -109.1(2) . . . . ?
C00C C00B C00L C00V 179.7(2) . . . . ?
C00C C00B C00M C00R -179.2(2) . . . . ?
C00D O003 C00F O004 -2.6(3) . . . . ?
C00D O003 C00F C009 177.47(18) . . . . ?
C00D C00G C00P C00A -0.9(3) . . . . ?
C00E N007 C00A C00P -1.2(3) . . . . ?
C00E C00D C00G C00P 1.8(3) . . . . ?
C00F O003 C00D C00E 85.1(2) . . . . ?
C00F O003 C00D C00G -98.5(2) . . . . ?
C00F C009 C00I C00O -179.3(2) . . . . ?
C00F C009 C00U C00W 179.1(2) . . . . ?
C00G C00D C00E O005 177.6(2) . . . . ?
C00G C00D C00E N007 -2.2(3) . . . . ?
C00H N008 C00J C00K -1.0(3) . . . . ?
C00H C00N C00S C00K 0.3(4) . . . . ?
C00I C009 C00F O003 -175.64(19) . . . . ?
C00I C009 C00F O004 4.4(3) . . . . ?
C00I C009 C00U C00W -0.9(4) . . . . ?
C00I C00O C00T C00W -1.6(4) . . . . ?
C00I C00O C00T C00X 178.9(2) . . . . ?
C00J N008 C00H O001 -178.9(2) . . . . ?
C00J N008 C00H C00N 1.7(3) . . . . ?
C00J C00K C00S C00N 0.5(3) . . . . ?
C00L C00B C00C O002 -176.85(19) . . . . ?
C00L C00B C00C O006 1.2(4) . . . . ?
C00L C00B C00M C00R 0.3(4) . . . . ?
C00M C00B C00C O002 2.6(3) . . . . ?
C00M C00B C00C O006 -179.3(2) . . . . ?
C00M C00B C00L C00V 0.2(4) . . . . ?
C00N O002 C00C O006 4.6(3) . . . . ?
C00N O002 C00C C00B -177.24(17) . . . . ?
C00O C00T C00W C00U 1.3(4) . . . . ?
C00O C00T C00X C00Z -24.0(4) . . . . ?
C00O C00T C00X C010 102.5(3) . . . . ?
C00R C00Q C00V C00L 1.0(4) . . . . ?
C00R C00Q C00Y C011 103.4(4) . . . . ?
C00R C00Q C00Y C012 -127.5(4) . . . . ?
C00U C009 C00F O003 4.4(3) . . . . ?
C00U C009 C00F O004 -175.6(2) . . . . ?
C00U C009 C00I C00O 0.7(3) . . . . ?
C00V C00Q C00R C00M -0.5(4) . . . . ?
C00V C00Q C00Y C011 -75.0(4) . . . . ?
C00V C00Q C00Y C012 54.1(5) . . . . ?
C00W C00T C00X C00Z 156.5(3) . . . . ?
C00W C00T C00X C010 -76.9(4) . . . . ?
C00X C00T C00W C00U -179.2(3) . . . . ?
C00Y C00Q C00R C00M -178.9(2) . . . . ?
C00Y C00Q C00V C00L 179.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
