#------------------------------------------------------------------------------
#$Date: 2020-11-07 01:56:21 +0200 (Sat, 07 Nov 2020) $
#$Revision: 259028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022256
loop_
_publ_author_name
'Gardner, Heather C.'
'Kennedy, Alan R.'
'McCarney, Karen M.'
'Staunton, Edward'
'Stewart, Heather'
'Teat, Simon J.'
_publ_section_title
;
 Structures of five salt forms of disulfonated monoazo dyes
;
_journal_coeditor_code           YF3208
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              972
_journal_page_last               981
_journal_paper_doi               10.1107/S2053229620012735
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mg (H2 O)6] (C12 H10 N3 O6 S2)2, 8H2 O'
_chemical_formula_moiety
'H12 Mg O6 2+, 2(C12 H10 N3 O3 S2 -), 8(H2 O1)'
_chemical_formula_sum            'C24 H48 Mg N6 O26 S4'
_chemical_formula_weight         989.23
_chemical_name_systematic
;Hexaaquamagnesium
bis{2-(4-amino-3-sulfonatophenyl)-1-(4-sulfonatophenyl)diazenium} octahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.178(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.896(3)
_cell_length_b                   6.7806(4)
_cell_length_c                   17.9140(12)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.0782
_cell_measurement_theta_min      4.3006
_cell_volume                     4179.0(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020) and ORTEP-3 (Farrugia,
2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7541
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.230
_diffrn_reflns_theta_min         4.981
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0503
_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)+(0.0813P)²+0.7784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3287
_reflns_number_total             4093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yf3208sup1.cif
_cod_data_source_block           IV
_cod_depositor_comments
'Adding full bibliography for 2022253--2022257.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022256
_cod_database_fobs_code          2022256
_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.
;
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 -0.2500 0.2500 0.0000 0.0176(3) Uani d 1 . .
S S1 -0.19426(2) 0.24840(8) -0.24675(4) 0.01688(17) Uani d 1 . .
O O1 -0.19535(5) 0.3776(3) -0.31234(11) 0.0241(4) Uani d 1 . .
O O2 -0.20622(5) 0.0469(3) -0.27349(11) 0.0228(4) Uani d 1 . .
O O3 -0.21518(5) 0.3271(3) -0.19768(11) 0.0229(4) Uani d 1 . .
O O1W -0.24688(6) 0.1251(3) -0.10154(11) 0.0251(4) Uani d 1 . .
O O2W -0.27304(6) 0.5014(3) -0.06023(12) 0.0281(4) Uani d 1 . .
O O3W -0.30486(6) 0.1320(3) -0.02226(12) 0.0246(4) Uani d 1 . .
O O4W -0.31418(6) 0.7439(3) 0.00138(13) 0.0266(4) Uani d 1 . .
O O5W -0.29954(6) 0.7674(3) 0.16593(12) 0.0236(4) Uani d 1 . .
O O6W -0.39177(7) 0.7067(3) -0.07645(14) 0.0334(5) Uani d 1 . .
O O7W 0.0109(5) 0.219(3) -0.1575(12) 0.0307(19) Uani d 0.638(12) A 1
H H13W 0.0139(17) 0.346(4) -0.146(4) 0.046 Uiso d 0.6377 A 1
H H14W 0.0355(7) 0.186(8) -0.144(4) 0.046 Uiso d 0.6377 A 1
N N1 -0.02640(7) 0.2391(3) -0.04636(14) 0.0204(5) Uani d 1 . .
N N2 -0.01425(7) 0.2547(3) 0.03076(14) 0.0213(5) Uani d 1 . .
N N3 0.13859(7) 0.2773(4) 0.22824(16) 0.0233(5) Uani d 1 . .
C C1 -0.14448(8) 0.2379(3) -0.18386(15) 0.0168(5) Uani d 1 . .
C C2 -0.13333(8) 0.2471(4) -0.10121(16) 0.0206(5) Uani d 1 . .
H H2 -0.1524 0.2538 -0.0771 0.025 Uiso calc 1 . .
C C3 -0.09400(8) 0.2462(4) -0.05389(16) 0.0214(5) Uani d 1 . .
H H3 -0.0858 0.2528 0.0028 0.026 Uiso calc 1 . .
C C4 -0.06672(8) 0.2355(4) -0.09123(16) 0.0196(5) Uani d 1 . .
C C5 -0.07798(8) 0.2241(4) -0.17404(17) 0.0214(5) Uani d 1 . .
H H5 -0.0590 0.2161 -0.1982 0.026 Uiso calc 1 . .
C C6 -0.11712(8) 0.2245(4) -0.22083(16) 0.0213(5) Uani d 1 . .
H H6 -0.1253 0.2158 -0.2775 0.026 Uiso calc 1 . .
C C7 0.02395(8) 0.2602(4) 0.07415(17) 0.0204(5) Uani d 1 . .
C C8 0.03296(8) 0.2748(4) 0.15798(17) 0.0236(6) Uani d 1 . .
H H8 0.0123 0.2806 0.1778 0.028 Uiso calc 1 . .
C C9 0.07028(8) 0.2807(4) 0.21070(16) 0.0213(5) Uani d 1 . .
C C10 0.10190(8) 0.2726(3) 0.18162(17) 0.0191(5) Uani d 1 . .
C C11 0.09238(8) 0.2577(4) 0.09611(17) 0.0208(5) Uani d 1 . .
H H11 0.1128 0.2518 0.0758 0.025 Uiso calc 1 . .
C C12 0.05534(8) 0.2519(4) 0.04459(16) 0.0209(5) Uani d 1 . .
H H12 0.0499 0.2424 -0.0113 0.025 Uiso calc 1 . .
S S2 0.0782(2) 0.2875(14) 0.3153(3) 0.0256(5) Uani d 0.638(12) A 1
O O4 0.0564(3) 0.1246(16) 0.3309(10) 0.0390(19) Uani d 0.638(12) A 1
O O5 0.0628(3) 0.4763(12) 0.3280(5) 0.0439(16) Uani d 0.638(12) A 1
O O6 0.11985(18) 0.2653(15) 0.3606(4) 0.0542(18) Uani d 0.638(12) A 1
S S2A 0.0753(4) 0.300(3) 0.3128(5) 0.0256(5) Uani d 0.362(12) A 2
O O4A 0.0650(7) 0.105(3) 0.3300(19) 0.0390(19) Uani d 0.362(12) A 2
O O5A 0.0488(4) 0.454(2) 0.3169(10) 0.0439(16) Uani d 0.362(12) A 2
O O6A 0.1150(3) 0.362(3) 0.3546(7) 0.0542(18) Uani d 0.362(12) A 2
O O8W 0.0158(10) 0.189(5) -0.149(2) 0.0307(19) Uani d 0.362(12) A 2
H H16W 0.0210 0.3101 -0.1623 0.046 Uiso d 0.362(12) A 2
H H15W 0.0203 0.1197 -0.1863 0.046 Uiso d 0.362(12) A 2
H H2N 0.1562(12) 0.280(5) 0.207(2) 0.029(9) Uiso d 1 . .
H H1N -0.0114(12) 0.226(5) -0.072(3) 0.034(10) Uiso d 1 . .
H H3N 0.1447(14) 0.299(6) 0.277(3) 0.049(13) Uiso d 1 . .
H H3W -0.2859(8) 0.594(4) -0.0471(17) 0.024(8) Uiso d 1 . .
H H1W -0.2378(11) 0.172(5) -0.1364(17) 0.044(11) Uiso d 1 . .
H H9W -0.2895(10) 0.882(3) 0.184(2) 0.043(11) Uiso d 1 . .
H H8W -0.3098(11) 0.729(6) 0.0521(7) 0.051(13) Uiso d 1 . .
H H11W -0.4034(11) 0.606(3) -0.105(2) 0.052(13) Uiso d 1 . .
H H7W -0.3385(4) 0.707(5) -0.0197(19) 0.033(10) Uiso d 1 . .
H H5W -0.3086(11) 0.0055(18) -0.021(2) 0.046(11) Uiso d 1 . .
H H4W -0.2777(11) 0.523(6) -0.1107(9) 0.051(12) Uiso d 1 . .
H H12W -0.4031(12) 0.806(4) -0.106(2) 0.063(15) Uiso d 1 . .
H H6W -0.3258(7) 0.173(5) -0.0602(19) 0.049(12) Uiso d 1 . .
H H2W -0.2649(8) 0.043(4) -0.1293(18) 0.037(10) Uiso d 1 . .
H H10W -0.2840(9) 0.691(4) 0.2032(18) 0.046(12) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
O O 0.0492 0.0322 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W Mg1 O2W 7_455 . 180.0 y
O2W Mg1 O1W 7_455 . 88.72(8) y
O2W Mg1 O1W . . 91.28(8) y
O2W Mg1 O1W 7_455 7_455 91.28(8) ?
O2W Mg1 O1W . 7_455 88.72(8) ?
O1W Mg1 O1W . 7_455 180.0 y
O2W Mg1 O3W 7_455 7_455 91.69(8) ?
O2W Mg1 O3W . 7_455 88.31(8) y
O1W Mg1 O3W . 7_455 88.07(8) y
O1W Mg1 O3W 7_455 7_455 91.93(8) ?
O2W Mg1 O3W 7_455 . 88.31(8) ?
O2W Mg1 O3W . . 91.69(8) y
O1W Mg1 O3W . . 91.93(8) y
O1W Mg1 O3W 7_455 . 88.07(8) ?
O3W Mg1 O3W 7_455 . 180.0 y
O1 S1 O2 . . 112.39(12) ?
O1 S1 O3 . . 113.50(12) ?
O2 S1 O3 . . 112.04(12) ?
O1 S1 C1 . . 104.89(11) ?
O2 S1 C1 . . 106.91(11) ?
O3 S1 C1 . . 106.42(12) ?
Mg1 O1W H1W . . 130(2) ?
Mg1 O1W H2W . . 120(2) ?
H1W O1W H2W . . 104(2) ?
Mg1 O2W H3W . . 129(2) ?
Mg1 O2W H4W . . 125(2) ?
H3W O2W H4W . . 104(2) ?
Mg1 O3W H5W . . 122(3) ?
Mg1 O3W H6W . . 124(3) ?
H5W O3W H6W . . 103(2) ?
H8W O4W H7W . . 101(2) ?
H9W O5W H10W . . 100(2) ?
H11W O6W H12W . . 103(2) ?
H13W O7W H14W . . 99(2) ?
N2 N1 C4 . . 119.8(2) ?
N2 N1 H1N . . 123(3) ?
C4 N1 H1N . . 117(3) ?
N1 N2 C7 . . 120.5(2) ?
C10 N3 H2N . . 119(3) ?
C10 N3 H3N . . 120(3) ?
H2N N3 H3N . . 120(4) ?
C2 C1 C6 . . 121.5(2) ?
C2 C1 S1 . . 121.0(2) ?
C6 C1 S1 . . 117.5(2) ?
C1 C2 C3 . . 119.4(3) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C2 C3 C4 . . 118.8(3) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 121.6(3) ?
C5 C4 N1 . . 117.1(3) ?
C3 C4 N1 . . 121.3(2) ?
C6 C5 C4 . . 119.4(3) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C5 C6 C1 . . 119.2(3) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
N2 C7 C8 . . 114.2(2) ?
N2 C7 C12 . . 127.1(3) ?
C8 C7 C12 . . 118.7(3) ?
C9 C8 C7 . . 121.9(3) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C8 C9 C10 . . 119.8(2) ?
C8 C9 S2A . . 114.8(5) ?
C10 C9 S2A . . 125.4(5) ?
C8 C9 S2 . . 117.9(3) ?
C10 C9 S2 . . 122.2(3) ?
N3 C10 C9 . . 123.7(3) ?
N3 C10 C11 . . 118.5(3) ?
C9 C10 C11 . . 117.8(2) ?
C12 C11 C10 . . 121.8(3) ?
C12 C11 H11 . . 119.1 ?
C10 C11 H11 . . 119.1 ?
C11 C12 C7 . . 120.0(3) ?
C11 C12 H12 . . 120.0 ?
C7 C12 H12 . . 120.0 ?
O5 S2 O4 . . 111.5(7) ?
O5 S2 O6 . . 113.3(6) ?
O4 S2 O6 . . 111.0(7) ?
O5 S2 C9 . . 105.2(6) ?
O4 S2 C9 . . 106.9(8) ?
O6 S2 C9 . . 108.6(5) ?
O4A S2A O5A . . 114.5(14) ?
O4A S2A O6A . . 116.7(15) ?
O5A S2A O6A . . 110.1(11) ?
O4A S2A C9 . . 102.3(15) ?
O5A S2A C9 . . 106.6(10) ?
O6A S2A C9 . . 105.3(9) ?
H16W O8W H15W . . 100.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O2W 7_455 2.0322(19) ?
Mg1 O2W . 2.0322(19) y
Mg1 O1W . 2.0472(18) y
Mg1 O1W 7_455 2.0472(18) ?
Mg1 O3W 7_455 2.0769(19) ?
Mg1 O3W . 2.0769(19) y
S1 O1 . 1.4544(19) ?
S1 O2 . 1.4624(19) ?
S1 O3 . 1.464(2) ?
S1 C1 . 1.776(3) ?
O1W H1W . 0.867(10) ?
O1W H2W . 0.873(10) ?
O2W H3W . 0.868(10) ?
O2W H4W . 0.869(10) ?
O3W H5W . 0.870(10) ?
O3W H6W . 0.871(10) ?
O4W H8W . 0.870(10) ?
O4W H7W . 0.874(10) ?
O5W H9W . 0.872(10) ?
O5W H10W . 0.874(10) ?
O6W H11W . 0.868(10) ?
O6W H12W . 0.871(10) ?
O7W H13W . 0.887(10) ?
O7W H14W . 0.879(10) ?
N1 N2 . 1.294(4) y
N1 C4 . 1.413(3) y
N1 H1N . 0.84(4) ?
N2 C7 . 1.342(4) y
N3 C10 . 1.309(4) y
N3 H2N . 0.87(4) ?
N3 H3N . 0.84(5) ?
C1 C2 . 1.388(4) ?
C1 C6 . 1.396(4) ?
C2 C3 . 1.391(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.397(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.391(4) ?
C5 C6 . 1.383(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.419(4) ?
C7 C12 . 1.438(4) ?
C8 C9 . 1.360(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.441(4) ?
C9 S2A . 1.775(9) ?
C9 S2 . 1.789(6) ?
C10 C11 . 1.446(4) ?
C11 C12 . 1.345(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
S2 O5 . 1.451(6) ?
S2 O4 . 1.452(6) ?
S2 O6 . 1.465(6) ?
S2A O4A . 1.444(9) ?
S2A O5A . 1.445(9) ?
S2A O6A . 1.445(9) ?
O8W H16W . 0.8927 ?
O8W H15W . 0.8807 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N O7W . 0.84(4) 1.99(5) 2.80(2) 164(4)
N1 H1N O8W . 0.84(4) 2.00(6) 2.83(4) 170(4)
N3 H2N O5W 3_545 0.87(4) 2.02(4) 2.881(3) 174(4)
N3 H3N O6 . 0.84(5) 2.03(5) 2.700(7) 137(4)
N3 H3N O6A . 0.84(5) 2.10(5) 2.763(14) 136(4)
O1W H1W O3 . 0.867(10) 1.917(12) 2.769(3) 167(3)
O1W H2W O1 4_444 0.873(10) 1.842(11) 2.714(3) 177(4)
O2W H3W O4W . 0.868(10) 1.880(12) 2.727(3) 165(3)
O2W H4W O2 4_454 0.869(10) 1.948(12) 2.812(3) 173(4)
O3W H5W O4W 1_545 0.870(10) 1.848(13) 2.707(3) 169(4)
O3W H6W O6 8_455 0.871(10) 2.038(15) 2.897(6) 169(4)
O3W H6W O6A 8_455 0.871(10) 2.18(2) 2.983(11) 153(3)
O4W H8W O5W . 0.870(10) 1.952(15) 2.803(3) 166(4)
O4W H7W O6W . 0.874(10) 1.859(14) 2.706(3) 162(3)
O5W H10W O2 7_455 0.874(10) 2.16(3) 2.829(3) 133(3)
O5W H9W O3 7_465 0.872(10) 1.985(14) 2.820(3) 160(3)
O5W H10W O3 6_566 0.874(10) 2.52(3) 3.251(3) 141(3)
O6W H11W O4 8_455 0.868(10) 2.175(19) 3.028(13) 167(4)
O6W H11W O4A 8_455 0.868(10) 1.94(3) 2.81(2) 174(4)
O6W H12W O5 8_465 0.871(10) 2.016(15) 2.878(8) 170(5)
O6W H12W O5A 8_465 0.871(10) 2.43(2) 3.276(14) 163(4)
O6W H12W O6A 8_465 0.871(10) 2.52(3) 3.220(17) 139(4)
O7W H13W O5 6_565 0.887(10) 2.35(6) 2.89(2) 119(5)
O7W H14W O6W 3_545 0.879(10) 2.52(3) 3.354(18) 159(5)
O7W H14W O4 6 0.879(10) 2.35(5) 2.92(2) 123(4)
O8W H16W O5A 6_565 0.89 2.01 2.87(4) 162.7
O8W H15W O4A 6 0.88 2.18 2.81(4) 127.7
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 N2 C7 . . . . -179.3(2) ?
O1 S1 C1 C2 . . . . 137.8(2) ?
O2 S1 C1 C2 . . . . -102.7(2) ?
O3 S1 C1 C2 . . . . 17.3(2) ?
O1 S1 C1 C6 . . . . -40.8(2) ?
O2 S1 C1 C6 . . . . 78.7(2) ?
O3 S1 C1 C6 . . . . -161.37(19) ?
C6 C1 C2 C3 . . . . 1.1(4) ?
S1 C1 C2 C3 . . . . -177.5(2) ?
C1 C2 C3 C4 . . . . -0.2(4) ?
C2 C3 C4 C5 . . . . -0.5(4) ?
C2 C3 C4 N1 . . . . 178.4(2) ?
N2 N1 C4 C5 . . . . 178.2(2) ?
N2 N1 C4 C3 . . . . -0.8(4) ?
C3 C4 C5 C6 . . . . 0.4(4) ?
N1 C4 C5 C6 . . . . -178.6(2) ?
C4 C5 C6 C1 . . . . 0.5(4) ?
C2 C1 C6 C5 . . . . -1.2(4) ?
S1 C1 C6 C5 . . . . 177.4(2) ?
N1 N2 C7 C8 . . . . -179.2(2) ?
N1 N2 C7 C12 . . . . 0.5(4) ?
N2 C7 C8 C9 . . . . 179.6(3) ?
C12 C7 C8 C9 . . . . -0.1(4) ?
C7 C8 C9 C10 . . . . 0.1(4) ?
C7 C8 C9 S2A . . . . 179.7(7) ?
C7 C8 C9 S2 . . . . -177.1(4) ?
C8 C9 C10 N3 . . . . -179.9(3) ?
S2A C9 C10 N3 . . . . 0.6(8) ?
S2 C9 C10 N3 . . . . -2.8(5) ?
C8 C9 C10 C11 . . . . -0.2(4) ?
S2A C9 C10 C11 . . . . -179.6(7) ?
S2 C9 C10 C11 . . . . 177.0(4) ?
N3 C10 C11 C12 . . . . 180.0(3) ?
C9 C10 C11 C12 . . . . 0.2(4) ?
C10 C11 C12 C7 . . . . -0.1(4) ?
N2 C7 C12 C11 . . . . -179.5(3) ?
C8 C7 C12 C11 . . . . 0.1(4) ?
C8 C9 S2 O5 . . . . -66.3(6) ?
C10 C9 S2 O5 . . . . 116.5(5) ?
C8 C9 S2 O4 . . . . 52.3(7) ?
C10 C9 S2 O4 . . . . -124.9(6) ?
C8 C9 S2 O6 . . . . 172.1(5) ?
C10 C9 S2 O6 . . . . -5.1(8) ?
C8 C9 S2A O4A . . . . 73.9(12) ?
C10 C9 S2A O4A . . . . -106.6(11) ?
C8 C9 S2A O5A . . . . -46.7(12) ?
C10 C9 S2A O5A . . . . 132.8(9) ?
C8 C9 S2A O6A . . . . -163.7(9) ?
C10 C9 S2A O6A . . . . 15.8(13) ?
