#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303514
loop_
_publ_author_name
'Andrew D. Schwarz'
'Amber L. Thompson'
'Philip Mountford'
_publ_contact_author
;
 Prof P. Mountford           
 Chemistry Research Laboratory
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk
_publ_contact_author_phone       '+44 1865 285140'
_publ_section_title
;
Sulfonamide-Supported Group 4 Catalysts for the Ring-Opening Polymerization
of ε-Caprolactone and rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10442
_journal_page_last               10454
_journal_paper_doi               10.1021/ic901524s
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H31 N3 O5 S2'
_chemical_formula_sum            'C21 H31 N3 O5 S2'
_chemical_formula_weight         469.63
_chemical_name_systematic
;
H2L_OMe
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             07-09-06
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.34540(10)
_cell_length_b                   13.02980(10)
_cell_length_c                   24.3794(3)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2333.33(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34345
_diffrn_reflns_theta_full        26.603
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_min         5.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details 'Flack (1983), 2212 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000505
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.660 0.341 0.435 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0526
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0341
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                2811
_reflns_number_total             5139
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_cod_data_source_file            ic901524s_si_001_2.cif
_cod_data_source_block           COMPOUND_9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4303514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.9272(4) 0.53429(19) 0.23026(12) 0.0351 1.0000 Uani . . . . . .
C2 C 0.7490(3) 0.48312(19) 0.24591(14) 0.0346 1.0000 Uani . . . . . .
C3 C 0.4314(4) 0.5091(2) 0.24332(16) 0.0499 1.0000 Uani . . . . . .
C4 C 1.0315(4) 0.7137(2) 0.22064(12) 0.0387 1.0000 Uani . . . . . .
C5 C 0.9276(4) 0.7371(2) 0.16830(11) 0.0376 1.0000 Uani . . . . . .
C6 C 0.9982(4) 0.6380(2) 0.31104(12) 0.0401 1.0000 Uani . . . . . .
C7 C 0.9011(4) 0.7218(2) 0.34246(11) 0.0394 1.0000 Uani . . . . . .
C8 C 0.6009(4) 0.71331(19) 0.07735(10) 0.0312 1.0000 Uani . . . . . .
C9 C 0.5115(4) 0.6199(2) 0.08106(12) 0.0349 1.0000 Uani . . . . . .
C10 C 0.5073(4) 0.5556(2) 0.03576(13) 0.0392 1.0000 Uani . . . . . .
C11 C 0.5920(4) 0.5826(2) -0.01302(12) 0.0364 1.0000 Uani . . . . . .
C12 C 0.6829(4) 0.6759(2) -0.01568(12) 0.0397 1.0000 Uani . . . . . .
C13 C 0.6894(4) 0.7412(2) 0.02913(11) 0.0352 1.0000 Uani . . . . . .
C14 C 0.5839(5) 0.5130(2) -0.06247(13) 0.0503 1.0000 Uani . . . . . .
C15 C 0.5502(3) 0.70100(19) 0.43168(9) 0.0268 1.0000 Uani . . . . . .
C16 C 0.6350(4) 0.7360(2) 0.47904(10) 0.0325 1.0000 Uani . . . . . .
C17 C 0.6295(4) 0.6762(2) 0.52564(11) 0.0358 1.0000 Uani . . . . . .
C18 C 0.5401(4) 0.5819(2) 0.52625(12) 0.0366 1.0000 Uani . . . . . .
C19 C 0.4556(4) 0.5492(2) 0.47826(12) 0.0373 1.0000 Uani . . . . . .
C20 C 0.4607(4) 0.60727(19) 0.43103(11) 0.0332 1.0000 Uani . . . . . .
C21 C 0.5368(5) 0.5170(2) 0.57717(14) 0.0501 1.0000 Uani . . . . . .
N1 N 0.7325(3) 0.75008(19) 0.18093(9) 0.0353 1.0000 Uani . . . . . .
N2 N 0.7047(3) 0.7117(2) 0.33359(10) 0.0440 1.0000 Uani . . . . . .
N3 N 0.9397(3) 0.63699(15) 0.25382(9) 0.0297 1.0000 Uani . . . . . .
S1 S 0.59965(9) 0.79690(5) 0.13428(3) 0.0347 1.0000 Uani . . . . . .
S2 S 0.56133(9) 0.77333(5) 0.37057(3) 0.0336 1.0000 Uani . . . . . .
O1 O 0.6061(3) 0.54898(16) 0.22936(10) 0.0513 1.0000 Uani . . . . . .
O2 O 0.4200(3) 0.79555(16) 0.15724(8) 0.0452 1.0000 Uani . . . . . .
O3 O 0.6778(3) 0.89214(14) 0.11679(9) 0.0438 1.0000 Uani . . . . . .
O4 O 0.3891(3) 0.76620(16) 0.34314(8) 0.0432 1.0000 Uani . . . . . .
O5 O 0.6325(3) 0.87217(14) 0.38472(8) 0.0452 1.0000 Uani . . . . . .
H1 H 0.685(5) 0.695(3) 0.1906(13) 0.047(10) 1.0000 Uiso . . . . . .
H2 H 0.672(5) 0.687(3) 0.2996(14) 0.050(9) 1.0000 Uiso . . . . . .
H11 H 1.0316 0.4921 0.2438 0.0430 1.0000 Uiso R . . . . .
H12 H 0.9330 0.5395 0.1894 0.0430 1.0000 Uiso R . . . . .
H21 H 0.7449 0.4733 0.2866 0.0441 1.0000 Uiso R . . . . .
H22 H 0.7368 0.4151 0.2273 0.0441 1.0000 Uiso R . . . . .
H31 H 0.3352 0.5580 0.2308 0.0612 1.0000 Uiso R . . . . .
H32 H 0.4218 0.4992 0.2839 0.0612 1.0000 Uiso R . . . . .
H33 H 0.4146 0.4416 0.2245 0.0612 1.0000 Uiso R . . . . .
H41 H 1.0418 0.7785 0.2424 0.0477 1.0000 Uiso R . . . . .
H42 H 1.1560 0.6883 0.2111 0.0477 1.0000 Uiso R . . . . .
H51 H 0.9748 0.8017 0.1513 0.0457 1.0000 Uiso R . . . . .
H52 H 0.9433 0.6789 0.1420 0.0457 1.0000 Uiso R . . . . .
H61 H 1.1328 0.6488 0.3128 0.0524 1.0000 Uiso R . . . . .
H62 H 0.9669 0.5705 0.3282 0.0524 1.0000 Uiso R . . . . .
H71 H 0.9283 0.7170 0.3826 0.0492 1.0000 Uiso R . . . . .
H72 H 0.9429 0.7898 0.3282 0.0492 1.0000 Uiso R . . . . .
H91 H 0.4521 0.5994 0.1163 0.0443 1.0000 Uiso R . . . . .
H101 H 0.4405 0.4889 0.0379 0.0512 1.0000 Uiso R . . . . .
H121 H 0.7454 0.6961 -0.0505 0.0443 1.0000 Uiso R . . . . .
H131 H 0.7571 0.8077 0.0272 0.0454 1.0000 Uiso R . . . . .
H141 H 0.6526 0.5446 -0.0936 0.0618 1.0000 Uiso R . . . . .
H142 H 0.6396 0.4452 -0.0530 0.0618 1.0000 Uiso R . . . . .
H143 H 0.4540 0.5026 -0.0735 0.0618 1.0000 Uiso R . . . . .
H161 H 0.7027 0.8026 0.4786 0.0411 1.0000 Uiso R . . . . .
H171 H 0.6889 0.7017 0.5599 0.0453 1.0000 Uiso R . . . . .
H191 H 0.3915 0.4816 0.4776 0.0445 1.0000 Uiso R . . . . .
H201 H 0.4011 0.5827 0.3966 0.0396 1.0000 Uiso R . . . . .
H211 H 0.4675 0.4525 0.5697 0.0609 1.0000 Uiso R . . . . .
H212 H 0.4758 0.5561 0.6073 0.0609 1.0000 Uiso R . . . . .
H213 H 0.6640 0.4995 0.5884 0.0609 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N3 . 111.0(2) yes
C2 . C1 . H11 . 109.7 no
N3 . C1 . H11 . 109.0 no
C2 . C1 . H12 . 108.5 no
N3 . C1 . H12 . 109.1 no
H11 . C1 . H12 . 109.5 no
C1 . C2 . O1 . 107.6(2) yes
C1 . C2 . H21 . 109.4 no
O1 . C2 . H21 . 109.8 no
C1 . C2 . H22 . 110.7 no
O1 . C2 . H22 . 110.0 no
H21 . C2 . H22 . 109.5 no
O1 . C3 . H31 . 109.3 no
O1 . C3 . H32 . 110.3 no
H31 . C3 . H32 . 109.5 no
O1 . C3 . H33 . 108.8 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
C5 . C4 . N3 . 111.9(2) yes
C5 . C4 . H41 . 108.3 no
N3 . C4 . H41 . 108.7 no
C5 . C4 . H42 . 109.4 no
N3 . C4 . H42 . 109.0 no
H41 . C4 . H42 . 109.5 no
C4 . C5 . N1 . 109.6(2) yes
C4 . C5 . H51 . 110.0 no
N1 . C5 . H51 . 109.1 no
C4 . C5 . H52 . 109.2 no
N1 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C7 . C6 . N3 . 110.6(2) yes
C7 . C6 . H61 . 110.0 no
N3 . C6 . H61 . 109.5 no
C7 . C6 . H62 . 108.3 no
N3 . C6 . H62 . 108.9 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . N2 . 109.0(2) yes
C6 . C7 . H71 . 110.9 no
N2 . C7 . H71 . 109.6 no
C6 . C7 . H72 . 108.6 no
N2 . C7 . H72 . 109.3 no
H71 . C7 . H72 . 109.5 no
C9 . C8 . C13 . 120.4(3) yes
C9 . C8 . S1 . 119.2(2) yes
C13 . C8 . S1 . 120.4(2) yes
C8 . C9 . C10 . 119.3(3) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 120.9 no
C9 . C10 . C11 . 121.3(3) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 119.0 no
C10 . C11 . C12 . 118.5(3) yes
C10 . C11 . C14 . 121.0(3) yes
C12 . C11 . C14 . 120.5(3) yes
C11 . C12 . C13 . 121.2(3) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 119.4 no
C8 . C13 . C12 . 119.3(3) yes
C8 . C13 . H131 . 119.9 no
C12 . C13 . H131 . 120.8 no
C11 . C14 . H141 . 109.8 no
C11 . C14 . H142 . 109.2 no
H141 . C14 . H142 . 109.5 no
C11 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C16 . C15 . C20 . 120.7(2) yes
C16 . C15 . S2 . 120.37(19) yes
C20 . C15 . S2 . 118.85(19) yes
C15 . C16 . C17 . 119.1(2) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 120.9 no
C16 . C17 . C18 . 121.4(2) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 118.1(3) yes
C17 . C18 . C21 . 120.8(3) yes
C19 . C18 . C21 . 121.1(3) yes
C18 . C19 . C20 . 121.5(3) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 118.8 no
C15 . C20 . C19 . 119.1(3) yes
C15 . C20 . H201 . 120.0 no
C19 . C20 . H201 . 120.9 no
C18 . C21 . H211 . 109.4 no
C18 . C21 . H212 . 109.1 no
H211 . C21 . H212 . 109.5 no
C18 . C21 . H213 . 109.9 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C5 . N1 . S1 . 118.84(18) yes
C5 . N1 . H1 . 111(2) yes
S1 . N1 . H1 . 106(2) yes
C7 . N2 . S2 . 121.3(2) yes
C7 . N2 . H2 . 115(2) yes
S2 . N2 . H2 . 120(2) yes
C6 . N3 . C1 . 113.7(2) yes
C6 . N3 . C4 . 112.9(2) yes
C1 . N3 . C4 . 116.2(2) yes
C8 . S1 . N1 . 108.48(12) yes
C8 . S1 . O2 . 107.73(13) yes
N1 . S1 . O2 . 106.03(12) yes
C8 . S1 . O3 . 107.37(13) yes
N1 . S1 . O3 . 107.10(13) yes
O2 . S1 . O3 . 119.74(13) yes
C15 . S2 . N2 . 103.76(13) yes
C15 . S2 . O4 . 108.55(12) yes
N2 . S2 . O4 . 106.56(13) yes
C15 . S2 . O5 . 107.09(12) yes
N2 . S2 . O5 . 110.27(14) yes
O4 . S2 . O5 . 119.51(13) yes
C3 . O1 . C2 . 112.2(2) yes
C3 . O1 . H1 . 131.0(9) yes
C2 . O1 . H1 . 116.7(9) yes
C3 . O1 . H2 . 105.6(8) yes
C2 . O1 . H2 . 95.6(8) yes
H1 . O1 . H2 . 68.0(11) no
N1 . H1 . O1 . 168(3) yes
N2 . H2 . O1 . 155(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.517(4) yes
C1 . N3 . 1.459(3) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . O1 . 1.415(3) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . O1 . 1.425(4) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H33 . 1.000 no
C4 . C5 . 1.518(4) yes
C4 . N3 . 1.452(3) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . N1 . 1.475(4) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . C7 . 1.513(4) yes
C6 . N3 . 1.460(4) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C7 . N2 . 1.465(4) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.386(4) yes
C8 . C13 . 1.391(4) yes
C8 . S1 . 1.764(3) yes
C9 . C10 . 1.387(4) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.387(4) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.389(4) yes
C11 . C14 . 1.510(4) yes
C12 . C13 . 1.386(4) yes
C12 . H121 . 1.000 no
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . C16 . 1.389(4) yes
C15 . C20 . 1.387(4) yes
C15 . S2 . 1.765(2) yes
C16 . C17 . 1.378(4) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.394(4) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.391(4) yes
C18 . C21 . 1.502(4) yes
C19 . C20 . 1.378(4) yes
C19 . H191 . 1.000 no
C20 . H201 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
N1 . S1 . 1.618(2) yes
N1 . H1 . 0.83(3) yes
N2 . S2 . 1.602(2) yes
N2 . H2 . 0.92(3) yes
S1 . O2 . 1.433(2) yes
S1 . O3 . 1.432(2) yes
S2 . O4 . 1.434(2) yes
S2 . O5 . 1.432(2) yes
O1 . H1 . 2.20(4) yes
O1 . H2 . 2.53(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660750
2 PubChem 102296065
