# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ead29twin
_database_code_depnum_ccdc_archive 'CCDC 1539731'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
# end Validation Reply Form
_chemical_name_common            C15H14N2O5
_chemical_name_systematic        pCOOH-BI-CO2Me
_chemical_formula_moiety         'C15 H14 N2 O5'
_chemical_formula_sum            'C15 H14 N2 O5'
_chemical_formula_weight         302.28
_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                   4.8131(5)
_cell_length_b                   11.3992(12)
_cell_length_c                   13.8148(14)
_cell_angle_alpha                92.391(4)
_cell_angle_beta                 98.154(4)
_cell_angle_gamma                101.569(3)
_cell_volume                     733.12(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.681
_cell_measurement_theta_min      2.443
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1300 before and 0.0512 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1338 before and 0.0593 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2628
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.230
_diffrn_reflns_theta_max         25.231
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1850
_reflns_number_total             2628
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.146
_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)+0.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6737(16) 0.3263(16)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.2456(5) 0.04194(18) 0.59368(14) 0.0412(6) Uani 1 1 d . . . . .
O2 O 0.3971(5) 0.2546(2) 0.79063(16) 0.0510(6) Uani 1 1 d . . . . .
O3 O 0.0974(5) 0.1339(2) 0.87168(16) 0.0604(8) Uani 1 1 d . . . . .
O4 O 0.8211(7) 0.5298(2) 0.0972(2) 0.0709(9) Uani 1 1 d . . . . .
H4 H 0.917(13) 0.573(5) 0.038(4) 0.16(2) Uiso 1 1 d . . . . .
O5 O 0.9473(6) 0.3647(2) 0.04368(17) 0.0587(7) Uani 1 1 d . . . . .
N1 N 0.0153(5) 0.1970(2) 0.61864(16) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.1255(5) 0.3125(2) 0.49540(17) 0.0326(6) Uani 1 1 d . . . . .
C1 C 0.1744(6) 0.1347(3) 0.5694(2) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.2395(6) 0.2085(2) 0.4864(2) 0.0295(7) Uani 1 1 d . . . . .
C3 C 0.0016(6) 0.3028(3) 0.5732(2) 0.0333(7) Uani 1 1 d . . . . .
C4 C -0.1409(7) 0.3932(3) 0.6126(2) 0.0430(8) Uani 1 1 d . . . . .
H4A H -0.1235 0.4620 0.5720 0.064 Uiso 1 1 calc GR . . . .
H4B H -0.0496 0.4200 0.6800 0.064 Uiso 1 1 calc GR . . . .
H4C H -0.3443 0.3578 0.6120 0.064 Uiso 1 1 calc GR . . . .
C5 C -0.0754(6) 0.1611(3) 0.7103(2) 0.0371(8) Uani 1 1 d . . . . .
H5A H -0.1562 0.0736 0.7046 0.045 Uiso 1 1 calc R . . . .
H5B H -0.2281 0.2030 0.7244 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1722(7) 0.1903(3) 0.7935(2) 0.0378(8) Uani 1 1 d . . . . .
C7 C 0.3909(6) 0.1765(2) 0.4190(2) 0.0316(7) Uani 1 1 d . . . . .
H7 H 0.4435 0.1010 0.4265 0.038 Uiso 1 1 calc R . . . .
C8 C 0.4870(6) 0.2394(3) 0.33649(19) 0.0299(7) Uani 1 1 d . . . . .
C9 C 0.4377(7) 0.3529(3) 0.3154(2) 0.0351(8) Uani 1 1 d . . . . .
H9 H 0.3288 0.3908 0.3544 0.042 Uiso 1 1 calc R . . . .
C10 C 0.5453(7) 0.4103(3) 0.2389(2) 0.0383(8) Uani 1 1 d . . . . .
H10 H 0.5119 0.4879 0.2257 0.046 Uiso 1 1 calc R . . . .
C11 C 0.7017(7) 0.3558(3) 0.1811(2) 0.0343(7) Uani 1 1 d . . . . .
C12 C 0.7456(7) 0.2415(3) 0.1991(2) 0.0397(8) Uani 1 1 d . . . . .
H12 H 0.8484 0.2027 0.1584 0.048 Uiso 1 1 calc R . . . .
C13 C 0.6398(7) 0.1845(3) 0.2762(2) 0.0370(8) Uani 1 1 d . . . . .
H13 H 0.6714 0.1065 0.2884 0.044 Uiso 1 1 calc R . . . .
C14 C 0.8330(7) 0.4186(3) 0.1014(2) 0.0428(9) Uani 1 1 d . . . . .
C15 C 0.3143(10) 0.1573(5) 0.9589(3) 0.0908(16) Uani 1 1 d . . . . .
H15A H 0.4877 0.1317 0.9446 0.136 Uiso 1 1 calc GR . . . .
H15B H 0.2406 0.1125 1.0121 0.136 Uiso 1 1 calc GR . . . .
H15C H 0.3606 0.2434 0.9787 0.136 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
O1 C1 1.221(3) . ?
O2 C6 1.186(4) . ?
O3 C6 1.336(4) . ?
O3 C15 1.455(4) . ?
O4 H4 1.09(6) . ?
O4 C14 1.284(4) . ?
O5 C14 1.239(4) . ?
N1 C1 1.370(4) . ?
N1 C3 1.392(3) . ?
N1 C5 1.445(4) . ?
N2 C2 1.410(4) . ?
N2 C3 1.299(4) . ?
C1 C2 1.483(4) . ?
C2 C7 1.341(4) . ?
C3 C4 1.474(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.454(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 C12 1.389(4) . ?
C11 C14 1.485(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C6 O3 C15 115.3(3) . . ?
C14 O4 H4 114(3) . . ?
C1 N1 C3 108.2(2) . . ?
C1 N1 C5 122.3(2) . . ?
C3 N1 C5 128.8(2) . . ?
C3 N2 C2 105.9(2) . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 C2 130.7(3) . . ?
N1 C1 C2 103.8(2) . . ?
N2 C2 C1 108.3(2) . . ?
C7 C2 N2 129.3(2) . . ?
C7 C2 C1 122.3(3) . . ?
N1 C3 C4 121.4(3) . . ?
N2 C3 N1 113.6(2) . . ?
N2 C3 C4 124.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.1(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
O2 C6 O3 125.2(3) . . ?
O2 C6 C5 125.4(3) . . ?
O3 C6 C5 109.4(3) . . ?
C2 C7 H7 115.0 . . ?
C2 C7 C8 130.0(3) . . ?
C8 C7 H7 115.0 . . ?
C9 C8 C7 123.3(3) . . ?
C13 C8 C7 118.4(2) . . ?
C13 C8 C9 118.3(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 C14 121.3(3) . . ?
C12 C11 C14 118.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
O4 C14 C11 116.1(3) . . ?
O5 C14 O4 123.2(3) . . ?
O5 C14 C11 120.6(3) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C1 C2 N2 -175.3(3) . . . . ?
O1 C1 C2 C7 2.8(5) . . . . ?
N1 C1 C2 N2 2.9(3) . . . . ?
N1 C1 C2 C7 -179.0(3) . . . . ?
N1 C5 C6 O2 14.0(4) . . . . ?
N1 C5 C6 O3 -166.8(3) . . . . ?
N2 C2 C7 C8 1.1(5) . . . . ?
C1 N1 C3 N2 3.3(3) . . . . ?
C1 N1 C3 C4 -176.3(3) . . . . ?
C1 N1 C5 C6 74.2(4) . . . . ?
C1 C2 C7 C8 -176.5(3) . . . . ?
C2 N2 C3 N1 -1.3(3) . . . . ?
C2 N2 C3 C4 178.3(3) . . . . ?
C2 C7 C8 C9 1.9(5) . . . . ?
C2 C7 C8 C13 -179.1(3) . . . . ?
C3 N1 C1 O1 174.7(3) . . . . ?
C3 N1 C1 C2 -3.6(3) . . . . ?
C3 N1 C5 C6 -95.3(3) . . . . ?
C3 N2 C2 C1 -1.0(3) . . . . ?
C3 N2 C2 C7 -178.9(3) . . . . ?
C5 N1 C1 O1 3.3(5) . . . . ?
C5 N1 C1 C2 -175.0(2) . . . . ?
C5 N1 C3 N2 174.0(3) . . . . ?
C5 N1 C3 C4 -5.7(5) . . . . ?
C7 C8 C9 C10 177.0(3) . . . . ?
C7 C8 C13 C12 -177.5(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C8 C13 C12 1.5(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C9 C10 C11 C14 -176.7(3) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C10 C11 C14 O4 7.8(5) . . . . ?
C10 C11 C14 O5 -172.5(3) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C12 C11 C14 O4 -170.2(3) . . . . ?
C12 C11 C14 O5 9.5(5) . . . . ?
C13 C8 C9 C10 -2.0(4) . . . . ?
C14 C11 C12 C13 176.3(3) . . . . ?
C15 O3 C6 O2 1.0(5) . . . . ?
C15 O3 C6 C5 -178.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6737(16)
2 0.3263(16)

# start Validation Reply Form
_vrf_PLAT355_ead29twin           
;
PROBLEM: Long    O-H (X0.82,N0.98A)  O4     -   H4     ..       1.08 Ang.  
RESPONSE: .Located and refined H position. Normal distance for a proton in a
carboxylic acid dimer with similar C-O distances.
;
####################################################################### 
# 
# 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_ead2cooh
_database_code_depnum_ccdc_archive 'CCDC 1539730'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        pCOOH-BI
_chemical_formula_moiety         
'2(C13 H11.5 N2 O3), 0.83(C H4 O), 0.83(H2 O), 0.29(O)'
_chemical_formula_sum            'C26.82 H28.56 N4 O7.95'
_chemical_formula_weight         534.12
_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                   7.2557(4)
_cell_length_b                   12.9984(6)
_cell_length_c                   14.6568(8)
_cell_angle_alpha                106.072(2)
_cell_angle_beta                 97.728(2)
_cell_angle_gamma                95.999(2)
_cell_volume                     1301.56(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1655 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.9744.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.755
_diffrn_reflns_theta_max         27.756
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_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_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4682
_reflns_number_total             6129
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.018
_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)+(0.0603P)²+0.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1280
_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. Restrained distances
 O1S-H1S
 0.85 with sigma of 0.02
 O2S-H2SA = O2S-H2SB
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O3S) = Uiso(O4S)
4. Others
 Sof(O1S)=Sof(H1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=FVAR(1)
 Sof(O2S)=Sof(H2SA)=Sof(H2SB)=FVAR(2)
 Fixed Sof: H3A(0.5) H2B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C6B(H6B), C8B(H8B),
 C9B(H9B), C11B(H11B), C12B(H12B)
5.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,
 H5BC), C1S(H1SA,H1SB,H1SC)
;
_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
O1A O 0.27738(17) 0.20019(9) -0.10529(9) 0.0277(3) Uani 1 1 d . . . . .
O2A O 0.16899(18) 0.94177(9) 0.13081(9) 0.0289(3) Uani 1 1 d . . . . .
O3A O 0.02734(17) 0.90543(9) -0.02163(9) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.004(8) 0.971(4) 0.004(4) 0.043(14) Uiso 0.5 1 d . . P . .
N1A N 0.41249(19) 0.23608(10) 0.05490(10) 0.0217(3) Uani 1 1 d . . . . .
N2A N 0.39219(18) 0.41346(10) 0.11385(10) 0.0187(3) Uani 1 1 d . . . . .
C1A C 0.3280(2) 0.26164(12) -0.02422(12) 0.0202(3) Uani 1 1 d . . . . .
C2A C 0.3154(2) 0.37859(12) 0.01497(11) 0.0177(3) Uani 1 1 d . . . . .
C3A C 0.4479(2) 0.32877(12) 0.13318(12) 0.0199(3) Uani 1 1 d . . . . .
C4A C 0.5467(3) 0.32736(14) 0.22819(13) 0.0262(4) Uani 1 1 d . . . . .
H4AA H 0.670341 0.305152 0.221355 0.039 Uiso 1 1 calc GR . . . .
H4AB H 0.472318 0.276050 0.251900 0.039 Uiso 1 1 calc GR . . . .
H4AC H 0.562691 0.399936 0.274051 0.039 Uiso 1 1 calc GR . . . .
C5A C 0.4519(3) 0.12824(13) 0.05366(15) 0.0296(4) Uani 1 1 d . . . . .
H5AA H 0.419635 0.079790 -0.012435 0.044 Uiso 1 1 calc GR . . . .
H5AB H 0.376823 0.100637 0.094971 0.044 Uiso 1 1 calc GR . . . .
H5AC H 0.585885 0.131682 0.077622 0.044 Uiso 1 1 calc GR . . . .
C6A C 0.2399(2) 0.43497(12) -0.04126(11) 0.0168(3) Uani 1 1 d . . . . .
H6A H 0.199227 0.395232 -0.107174 0.020 Uiso 1 1 calc R . . . .
C7A C 0.2117(2) 0.54811(11) -0.01566(11) 0.0146(3) Uani 1 1 d . . . . .
C8A C 0.2566(2) 0.61729(12) 0.07872(11) 0.0174(3) Uani 1 1 d . . . . .
H8A H 0.308823 0.590906 0.129275 0.021 Uiso 1 1 calc R . . . .
C9A C 0.2255(2) 0.72380(12) 0.09892(11) 0.0177(3) Uani 1 1 d . . . . .
H9A H 0.257555 0.770296 0.163156 0.021 Uiso 1 1 calc R . . . .
C10A C 0.1473(2) 0.76343(11) 0.02559(11) 0.0155(3) Uani 1 1 d . . . . .
C11A C 0.1001(2) 0.69484(12) -0.06830(11) 0.0173(3) Uani 1 1 d . . . . .
H11A H 0.045081 0.721020 -0.118407 0.021 Uiso 1 1 calc R . . . .
C12A C 0.1332(2) 0.58849(12) -0.08885(11) 0.0175(3) Uani 1 1 d . . . . .
H12A H 0.102254 0.542437 -0.153280 0.021 Uiso 1 1 calc R . . . .
C13A C 0.1142(2) 0.87927(12) 0.04926(12) 0.0188(3) Uani 1 1 d . . . . .
O1B O 0.65142(18) 0.80066(10) 0.62686(9) 0.0285(3) Uani 1 1 d . . . . .
O2B O 0.94417(16) 0.08570(10) 0.48885(9) 0.0250(3) Uani 1 1 d . . . . .
H2B H 0.981(7) 0.029(3) 0.505(4) 0.034(13) Uiso 0.5 1 d . . P . .
O3B O 0.9664(2) 0.13068(11) 0.64815(10) 0.0399(4) Uani 1 1 d . . . . .
N1B N 0.62813(18) 0.76090(10) 0.46145(10) 0.0200(3) Uani 1 1 d . . . . .
N2B N 0.68720(18) 0.58781(11) 0.42083(9) 0.0186(3) Uani 1 1 d . . . . .
C1B C 0.6580(2) 0.73874(13) 0.54788(12) 0.0195(3) Uani 1 1 d . . . . .
C2B C 0.6983(2) 0.62553(12) 0.52141(11) 0.0178(3) Uani 1 1 d . . . . .
C3B C 0.6479(2) 0.66891(12) 0.38936(11) 0.0189(3) Uani 1 1 d . . . . .
C4B C 0.6273(2) 0.66862(14) 0.28749(12) 0.0248(4) Uani 1 1 d . . . . .
H4BA H 0.512149 0.697367 0.270450 0.037 Uiso 1 1 calc GR . . . .
H4BB H 0.619926 0.594370 0.245934 0.037 Uiso 1 1 calc GR . . . .
H4BC H 0.736082 0.713947 0.278590 0.037 Uiso 1 1 calc GR . . . .
C5B C 0.5851(2) 0.86386(13) 0.44989(14) 0.0265(4) Uani 1 1 d . . . . .
H5BA H 0.683228 0.894904 0.421246 0.040 Uiso 1 1 calc GR . . . .
H5BB H 0.579678 0.913726 0.513004 0.040 Uiso 1 1 calc GR . . . .
H5BC H 0.463301 0.852327 0.407633 0.040 Uiso 1 1 calc GR . . . .
C6B C 0.7403(2) 0.57466(13) 0.58837(11) 0.0191(3) Uani 1 1 d . . . . .
H6B H 0.739850 0.616571 0.652696 0.023 Uiso 1 1 calc R . . . .
C7B C 0.7864(2) 0.46627(13) 0.57867(11) 0.0179(3) Uani 1 1 d . . . . .
C8B C 0.7991(2) 0.39217(13) 0.49041(11) 0.0197(3) Uani 1 1 d . . . . .
H8B H 0.777125 0.411838 0.432531 0.024 Uiso 1 1 calc R . . . .
C9B C 0.8435(2) 0.29035(13) 0.48763(12) 0.0205(3) Uani 1 1 d . . . . .
H9B H 0.850019 0.240410 0.427429 0.025 Uiso 1 1 calc R . . . .
C10B C 0.8788(2) 0.25994(13) 0.57148(12) 0.0200(3) Uani 1 1 d . . . . .
C11B C 0.8657(2) 0.33313(14) 0.65924(12) 0.0224(3) Uani 1 1 d . . . . .
H11B H 0.888951 0.313311 0.716984 0.027 Uiso 1 1 calc R . . . .
C12B C 0.8190(2) 0.43424(13) 0.66270(12) 0.0211(3) Uani 1 1 d . . . . .
H12B H 0.808731 0.482935 0.722882 0.025 Uiso 1 1 calc R . . . .
C13B C 0.9325(2) 0.15124(14) 0.57108(13) 0.0236(4) Uani 1 1 d . . . . .
O1S O 0.1476(3) 1.00539(13) 0.74375(12) 0.0379(5) Uani 0.826(4) 1 d D . P A 1
H1S H 0.085(4) 1.026(3) 0.7018(19) 0.066(10) Uiso 0.826(4) 1 d D . P A 1
C1S C 0.0723(4) 0.89974(17) 0.75532(17) 0.0336(6) Uani 0.826(4) 1 d . . P A 1
H1SA H 0.041250 0.845120 0.692054 0.050 Uiso 0.826(4) 1 calc GR . P A 1
H1SB H -0.041289 0.907203 0.784540 0.050 Uiso 0.826(4) 1 calc GR . P A 1
H1SC H 0.167179 0.877243 0.796979 0.050 Uiso 0.826(4) 1 calc GR . P A 1
O2S O 0.5185(2) 0.99342(14) 0.72172(13) 0.0374(6) Uani 0.834(6) 1 d D . P B 1
H2SA H 0.546(4) 0.9342(18) 0.692(2) 0.057(10) Uiso 0.834(6) 1 d D . P B 1
H2SB H 0.603(4) 1.023(2) 0.7680(19) 0.070(11) Uiso 0.834(6) 1 d D . P B 1
O3S O -0.0158(14) 0.8248(8) 0.7654(7) 0.053(3) Uiso 0.172(4) 1 d . . . C 2
O4S O 0.345(2) 0.9942(12) 0.7289(11) 0.053(4) Uiso 0.116(5) 1 d . . . D 2


_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
O1A C1A 1.217(2) . ?
O2A C13A 1.230(2) . ?
O3A H3A 0.88(5) . ?
O3A C13A 1.2871(19) . ?
N1A C1A 1.377(2) . ?
N1A C3A 1.387(2) . ?
N1A C5A 1.455(2) . ?
N2A C2A 1.408(2) . ?
N2A C3A 1.300(2) . ?
C1A C2A 1.486(2) . ?
C2A C6A 1.346(2) . ?
C3A C4A 1.484(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.457(2) . ?
C7A C8A 1.399(2) . ?
C7A C12A 1.400(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.383(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.395(2) . ?
C10A C11A 1.391(2) . ?
C10A C13A 1.501(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.385(2) . ?
C12A H12A 0.9500 . ?
O1B C1B 1.2235(19) . ?
O2B H2B 0.89(4) . ?
O2B C13B 1.288(2) . ?
O3B C13B 1.231(2) . ?
N1B C1B 1.370(2) . ?
N1B C3B 1.394(2) . ?
N1B C5B 1.455(2) . ?
N2B C2B 1.407(2) . ?
N2B C3B 1.305(2) . ?
C1B C2B 1.485(2) . ?
C2B C6B 1.347(2) . ?
C3B C4B 1.479(2) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.455(2) . ?
C7B C8B 1.404(2) . ?
C7B C12B 1.404(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.386(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.392(2) . ?
C10B C11B 1.394(2) . ?
C10B C13B 1.503(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.380(2) . ?
C12B H12B 0.9500 . ?
O1S H1S 0.837(18) . ?
O1S C1S 1.487(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S H2SA 0.833(18) . ?
O2S H2SB 0.825(19) . ?

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
C13A O3A H3A 105(4) . . ?
C1A N1A C3A 108.42(12) . . ?
C1A N1A C5A 124.16(14) . . ?
C3A N1A C5A 127.42(15) . . ?
C3A N2A C2A 105.46(13) . . ?
O1A C1A N1A 126.51(14) . . ?
O1A C1A C2A 130.39(16) . . ?
N1A C1A C2A 103.10(13) . . ?
N2A C2A C1A 108.94(13) . . ?
C6A C2A N2A 129.51(14) . . ?
C6A C2A C1A 121.55(15) . . ?
N1A C3A C4A 120.75(14) . . ?
N2A C3A N1A 114.08(15) . . ?
N2A C3A C4A 125.14(15) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
N1A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2A C6A H6A 115.3 . . ?
C2A C6A C7A 129.38(15) . . ?
C7A C6A H6A 115.3 . . ?
C8A C7A C6A 122.95(14) . . ?
C8A C7A C12A 118.77(13) . . ?
C12A C7A C6A 118.27(14) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A C7A 120.44(14) . . ?
C9A C8A H8A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C8A C9A C10A 120.43(14) . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A C13A 119.51(13) . . ?
C11A C10A C9A 119.51(13) . . ?
C11A C10A C13A 120.98(14) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.13(14) . . ?
C12A C11A H11A 119.9 . . ?
C7A C12A H12A 119.6 . . ?
C11A C12A C7A 120.70(14) . . ?
C11A C12A H12A 119.6 . . ?
O2A C13A O3A 124.58(14) . . ?
O2A C13A C10A 120.74(14) . . ?
O3A C13A C10A 114.68(14) . . ?
C13B O2B H2B 103(3) . . ?
C1B N1B C3B 108.00(13) . . ?
C1B N1B C5B 124.63(14) . . ?
C3B N1B C5B 127.37(14) . . ?
C3B N2B C2B 105.36(13) . . ?
O1B C1B N1B 126.16(15) . . ?
O1B C1B C2B 130.05(15) . . ?
N1B C1B C2B 103.78(13) . . ?
N2B C2B C1B 108.79(13) . . ?
C6B C2B N2B 129.38(14) . . ?
C6B C2B C1B 121.82(14) . . ?
N1B C3B C4B 120.74(14) . . ?
N2B C3B N1B 114.06(14) . . ?
N2B C3B C4B 125.20(15) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N1B C5B H5BA 109.5 . . ?
N1B C5B H5BB 109.5 . . ?
N1B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C2B C6B H6B 114.6 . . ?
C2B C6B C7B 130.79(15) . . ?
C7B C6B H6B 114.6 . . ?
C8B C7B C6B 123.80(14) . . ?
C8B C7B C12B 118.40(14) . . ?
C12B C7B C6B 117.80(14) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.05(15) . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 119.4 . . ?
C8B C9B C10B 121.17(15) . . ?
C10B C9B H9B 119.4 . . ?
C9B C10B C11B 118.95(15) . . ?
C9B C10B C13B 122.40(15) . . ?
C11B C10B C13B 118.64(15) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B C10B 120.36(15) . . ?
C12B C11B H11B 119.8 . . ?
C7B C12B H12B 119.5 . . ?
C11B C12B C7B 121.05(15) . . ?
C11B C12B H12B 119.5 . . ?
O2B C13B C10B 117.07(14) . . ?
O3B C13B O2B 123.92(16) . . ?
O3B C13B C10B 119.00(16) . . ?
C1S O1S H1S 116(2) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
H2SA O2S H2SB 108(3) . . ?

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
O3A H3A O3A 0.88(5) 1.60(4) 2.452(2) 164(5) 2_575
O2B H2B O2B 0.89(4) 1.66(4) 2.537(2) 169(5) 2_756
O1S H1S O3B 0.837(18) 1.96(2) 2.749(2) 156(3) 1_465
O2S H2SA O1B 0.833(18) 2.015(19) 2.842(2) 172(3) .
O2S H2SB O2A 0.825(19) 1.99(2) 2.793(2) 166(3) 2_676

_olex2_submission_special_instructions 'No special instructions were received'
