##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2004-08-20
_journal_date_accepted     2004-09-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue     11
_journal_page_first     m1576
_journal_page_last     m1579
_journal_paper_category     EM
_publ_contact_author_name     'Packianathan Thomas Muthiah'
_publ_contact_author_address
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamil Nadu
India
;
_publ_contact_author_email     tommtrichy@yahoo.co.in
_publ_contact_author_fax     '0431-2407045'
_publ_contact_author_phone     '0431-2407053'
_publ_section_title
;
Diaquabis(8-oxido-7-iodoquinolinium-5-sulfonato)strontium(II) monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Balasubramani, Kasthuri'
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamil Nadu
India
;
    'Francis, Savarimuthu'
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamil Nadu
India
;
    'Muthiah, Packianathan Thomas'
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamil Nadu
India
;
    'Bocelli, Gabriele'
;
IMEM--CNR
Parco Area delle Scienze 37a
I-43010 Fontanini-Parma
Italy
;
    'Cantoni, Andrea'
;
IMEM--CNR
Parco Area delle Scienze 37a
I-43010 Fontanini-Parma
Italy
;
data_I
_chemical_name_systematic
;
Diaquabis(8-oxido-7-iodoquinolinium-5-sulfonato)strontium monohydrate
;
_chemical_name_common     'Strontium ferron trihydrate'
_chemical_formula_moiety     'C18 H14 I2 N2 O10 S2 Sr , H2 O'
_chemical_formula_sum     'C18 H16 I2 N2 O11 S2 Sr'
_chemical_formula_structural     '(Sr 2+) , (C9 H5 I N O4 S 2-)2 , 3H2 O'
_chemical_formula_iupac     '[Sr (C9 H5 I N O4 S)2 (H2 O)2] , H2 O'
_chemical_formula_weight     841.89
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    -x,1/2+y,1/2-z
    -x,-y,-z
    x,1/2-y,1/2+z
_cell_length_a     20.539(3)
_cell_length_b     7.012(2)
_cell_length_c     19.243(3)
_cell_angle_alpha     90
_cell_angle_beta     116.95(3)
_cell_angle_gamma     90
_cell_volume     2470.4(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     3.05
_cell_measurement_theta_max     30.15
_cell_measurement_temperature     293(2)
_cell_special_details
; ?
;
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'red'
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.18
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     2.264
_exptl_crystal_density_meas     'not Measured'
_exptl_crystal_density_method     'not Measured'
_exptl_crystal_F_000     1608
_exptl_absorpt_coefficient_mu     4.912
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.257
_exptl_absorpt_correction_T_max     0.413
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     'MoKa'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Philips PW1100'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7400
_diffrn_reflns_av_R_equivalents     0.0913
_diffrn_reflns_av_sigmaI/netI     0.0628
_diffrn_reflns_theta_min     3.05
_diffrn_reflns_theta_max     30.15
_diffrn_reflns_theta_full     30.15
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     24
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_standards_number     1
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     7228
_reflns_number_gt     4772
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1145
_refine_ls_R_factor_gt     0.0747
_refine_ls_wR_factor_gt     0.2033
_refine_ls_wR_factor_ref     0.2300
_refine_ls_goodness_of_fit_ref     0.998
_refine_ls_restrained_S_all     1.044
_refine_ls_number_reflns     7228
_refine_ls_number_parameters     328
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.1552P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.219
_refine_diff_density_min     -3.812
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Sr Sr -1.5307 3.2498 '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'
    O O 0.0106 0.0060 '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'
    I I -0.4742 1.8119 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'FEBO (Belleti, 1996)'
_computing_cell_refinement     'MolEN (Fair, 1990)'
_computing_data_reduction     'MolEN'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'PLATON'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_type_symbol
    I1 -0.10692(3) 0.44804(12) 0.22932(3) 0.0356(2) Uani . . 1.000 I
    I2 0.59923(3) 0.12061(9) 0.98932(3) 0.0281(2) Uani . . 1.000 I
    Sr 0.25453(4) 0.61327(12) 0.64584(5) 0.0253(2) Uani . . 1.000 Sr
    S1 0.18248(10) 0.3063(3) 0.46392(10) 0.0156(5) Uani . . 1.000 S
    S2 0.30786(10) 0.1048(3) 0.73804(10) 0.0137(5) Uani . . 1.000 S
    O1 0.2754(3) -0.0355(8) 0.6758(3) 0.0220(17) Uani . . 1.000 O
    O1W 0.1946(4) 0.7629(8) 0.5083(4) 0.029(2) Uani . . 1.000 O
    O2 0.2795(3) 0.2964(8) 0.7125(3) 0.0233(17) Uani . . 1.000 O
    O2W 0.3175(3) 0.6540(8) 0.7936(3) 0.0221(17) Uani . . 1.000 O
    O3 0.3025(3) 0.0477(8) 0.8084(3) 0.0210(17) Uani . . 1.000 O
    O4 0.6268(3) 0.1212(9) 0.8380(3) 0.0254(18) Uani . . 1.000 O
    O21 0.1884(3) 0.4435(9) 0.4103(4) 0.0276(19) Uani . . 1.000 O
    O22 0.2010(4) 0.1125(8) 0.4506(4) 0.027(2) Uani . . 1.000 O
    O23 0.2228(3) 0.3592(9) 0.5465(3) 0.0235(17) Uani . . 1.000 O
    O24 -0.1332(3) 0.3500(9) 0.3787(3) 0.0256(19) Uani . . 1.000 O
    N1 0.5348(3) 0.1244(9) 0.6853(4) 0.0176(17) Uani . . 1.000 N
    N2 -0.0402(4) 0.2350(9) 0.5239(4) 0.0181(17) Uani . . 1.000 N
    C2 0.4936(5) 0.1256(13) 0.6088(4) 0.025(2) Uani . . 1.000 C
    C3 0.4177(5) 0.1219(14) 0.5777(5) 0.027(2) Uani . . 1.000 C
    C4 0.3855(4) 0.1197(12) 0.6265(5) 0.021(2) Uani . . 1.000 C
    C5 0.4017(4) 0.1096(10) 0.7658(4) 0.0169(19) Uani . . 1.000 C
    C6 0.4513(4) 0.1129(10) 0.8437(4) 0.018(2) Uani . . 1.000 C
    C7 0.5267(4) 0.1192(12) 0.8701(4) 0.0169(19) Uani . . 1.000 C
    C8 0.5585(4) 0.1188(11) 0.8186(4) 0.0158(19) Uani . . 1.000 C
    C9 0.4296(4) 0.1174(10) 0.7084(4) 0.0145(17) Uani . . 1.000 C
    C10 0.5066(4) 0.1203(11) 0.7371(4) 0.0151(17) Uani . . 1.000 C
    C22 0.0012(5) 0.1765(13) 0.5949(5) 0.025(2) Uani . . 1.000 C
    C23 0.0741(5) 0.1495(12) 0.6210(5) 0.025(3) Uani . . 1.000 C
    C24 0.1047(4) 0.1901(12) 0.5736(4) 0.022(2) Uani . . 1.000 C
    C25 0.0885(4) 0.3028(11) 0.4417(4) 0.0163(19) Uani . . 1.000 C
    C26 0.0394(4) 0.3576(12) 0.3676(4) 0.0192(19) Uani . . 1.000 C
    C27 -0.0354(4) 0.3683(12) 0.3435(4) 0.0193(19) Uani . . 1.000 C
    C28 -0.0658(4) 0.3328(11) 0.3954(4) 0.018(2) Uani . . 1.000 C
    C29 0.0629(4) 0.2564(10) 0.4969(4) 0.0131(17) Uani . . 1.000 C
    C30 -0.0134(4) 0.2753(10) 0.4728(4) 0.0162(19) Uani . . 1.000 C
    O3W 0.3037(4) 0.3852(8) 0.8886(3) 0.0260(19) Uani . . 1.000 O
    H1 -0.08630 0.24860 0.50900 0.0220 Uiso . R 1.000 H
    H1W 0.16860 0.85350 0.46870 0.0220 Uiso . R 1.000 H
    H2 -0.01970 0.15280 0.62800 0.0300 Uiso . R 1.000 H
    H2W 0.20460 0.65280 0.48600 0.0220 Uiso . R 1.000 H
    H3 0.10270 0.10350 0.67110 0.0300 Uiso . R 1.000 H
    H3W 0.36770 0.63170 0.82640 0.0220 Uiso . R 1.000 H
    H4 0.15470 0.17360 0.59190 0.0270 Uiso . R 1.000 H
    H4W 0.31010 0.76550 0.81770 0.0220 Uiso . R 1.000 H
    H5 0.05700 0.38900 0.33230 0.0230 Uiso . R 1.000 H
    H6 0.58150 0.12640 0.70300 0.0210 Uiso . R 1.000 H
    H7 0.51540 0.12880 0.57580 0.0300 Uiso . R 1.000 H
    H8 0.38900 0.12100 0.52390 0.0320 Uiso . R 1.000 H
    H9 0.33490 0.12000 0.60590 0.0250 Uiso . R 1.000 H
    H10 0.43350 0.11100 0.88040 0.0220 Uiso . R 1.000 H
    H5W 0.28590 0.39010 0.92680 0.0220 Uiso . R 1.000 H
    H6W 0.30550 0.25110 0.87720 0.0220 Uiso . R 1.000 H
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All esds are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    I1 C27 . . 2.091(7) n
    I2 C7 . . 2.094(7) n
    Sr O1W . . 2.582(7) yes
    Sr O2 . . 2.500(6) yes
    Sr O2W . . 2.551(5) yes
    Sr O23 . . 2.475(6) yes
    Sr O24 . 3_566 2.331(7) yes
    Sr O1 . 1_565 2.521(6) yes
    Sr O4 . 2_656 2.314(7) yes
    S1 O21 . . 1.456(7) n
    S1 O22 . . 1.465(6) n
    S1 O23 . . 1.468(6) n
    S1 C25 . . 1.778(9) n
    S2 O1 . . 1.457(6) n
    S2 O2 . . 1.458(6) n
    S2 O3 . . 1.463(6) n
    S2 C5 . . 1.752(9) n
    O4 C8 . . 1.278(11) n
    O24 C28 . . 1.277(11) n
    O1W H1W . . 0.9490 no
    O1W H2W . . 0.9499 no
    O2W H3W . . 0.9466 no
    O2W H4W . . 0.9557 no
    O3W H5W . . 0.9585 no
    O3W H6W . . 0.9701 no
    N1 C2 . . 1.324(10) yes
    N1 C10 . . 1.361(11) yes
    N2 C30 . . 1.357(11) yes
    N2 C22 . . 1.306(11) yes
    N1 H6 . . 0.8603 no
    N2 H1 . . 0.8612 no
    C2 C3 . . 1.394(15) no
    C3 C4 . . 1.372(14) no
    C4 C9 . . 1.418(11) no
    C5 C9 . . 1.458(11) no
    C5 C6 . . 1.379(10) no
    C6 C7 . . 1.395(12) no
    C7 C8 . . 1.413(12) no
    C8 C10 . . 1.442(10) no
    C9 C10 . . 1.419(12) no
    C22 C23 . . 1.360(15) no
    C23 C24 . . 1.352(13) no
    C24 C29 . . 1.408(10) no
    C25 C29 . . 1.420(11) no
    C25 C26 . . 1.376(10) no
    C26 C27 . . 1.391(12) no
    C27 C28 . . 1.419(12) no
    C28 C30 . . 1.444(10) no
    C29 C30 . . 1.425(12) no
    C2 H7 . . 0.9284 no
    C3 H8 . . 0.9307 no
    C4 H9 . . 0.9294 no
    C6 H10 . . 0.9309 no
    C22 H2 . . 0.9303 no
    C23 H3 . . 0.9302 no
    C24 H4 . . 0.9296 no
    C26 H5 . . 0.9291 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    I1 O24 3.230(6) . . y
    I1 O22 3.315(7) . 2_555 y
    I2 O4 3.208(6) . . y
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1W Sr O2 . . . 141.14(18) yes
    O1W Sr O2W . . . 149.59(19) yes
    O1W Sr O23 . . . 70.39(19) yes
    O1W Sr O24 . . 3_566 77.2(2) yes
    O2 Sr O2W . . . 69.21(18) yes
    O2 Sr O23 . . . 71.18(18) yes
    O2 Sr O24 . . 3_566 98.9(2) yes
    O2W Sr O23 . . . 139.88(19) yes
    O2W Sr O24 . . 3_566 99.7(2) yes
    O23 Sr O24 . . 3_566 92.3(2) yes
    O21 S1 O22 . . . 112.2(4) n
    O21 S1 O23 . . . 114.4(4) n
    O21 S1 C25 . . . 105.6(4) n
    O22 S1 O23 . . . 111.1(4) n
    O22 S1 C25 . . . 106.5(4) n
    O23 S1 C25 . . . 106.4(4) n
    O1 S2 O2 . . . 112.4(3) n
    O1 S2 O3 . . . 112.2(3) n
    O1 S2 C5 . . . 107.1(4) n
    O2 S2 O3 . . . 112.2(4) n
    O2 S2 C5 . . . 107.5(4) n
    O3 S2 C5 . . . 104.9(4) n
    Sr O1 S2 1_545 . . 144.5(3) n
    Sr O2 S2 . . . 161.7(4) n
    Sr O4 C8 2_646 . . 171.5(5) n
    Sr O23 S1 . . . 147.1(4) n
    Sr O24 C28 3_566 . . 177.3(5) n
    Sr O1W H2W . . . 91.87 no
    H1W O1W H2W . . . 109.85 no
    Sr O1W H1W . . . 158.19 no
    H3W O2W H4W . . . 100.15 no
    Sr O2W H3W . . . 125.00 no
    Sr O2W H4W . . . 121.38 no
    H5W O3W H6W . . . 105.96 no
    C2 N1 C10 . . . 123.0(8) n
    C22 N2 C30 . . . 122.6(9) n
    C2 N1 H6 . . . 118.43 no
    C10 N1 H6 . . . 118.59 no
    C30 N2 H1 . . . 118.79 no
    C22 N2 H1 . . . 118.65 no
    N1 C2 C3 . . . 120.3(9) n
    C2 C3 C4 . . . 119.9(8) no
    C3 C4 C9 . . . 119.8(8) no
    S2 C5 C9 . . . 121.7(5) n
    C6 C5 C9 . . . 118.2(8) no
    S2 C5 C6 . . . 120.0(6) n
    C5 C6 C7 . . . 123.2(8) no
    I2 C7 C8 . . . 116.3(6) n
    C6 C7 C8 . . . 122.3(7) no
    I2 C7 C6 . . . 121.4(6) n
    C7 C8 C10 . . . 114.5(8) no
    O4 C8 C7 . . . 126.2(7) n
    O4 C8 C10 . . . 119.3(7) n
    C5 C9 C10 . . . 117.2(6) no
    C4 C9 C5 . . . 124.8(8) no
    C4 C9 C10 . . . 118.0(7) no
    C8 C10 C9 . . . 124.5(7) no
    N1 C10 C9 . . . 119.0(6) n
    N1 C10 C8 . . . 116.5(8) n
    N2 C22 C23 . . . 121.1(9) n
    C22 C23 C24 . . . 119.5(8) no
    C23 C24 C29 . . . 121.8(8) no
    S1 C25 C26 . . . 116.8(6) n
    S1 C25 C29 . . . 123.6(6) n
    C26 C25 C29 . . . 119.5(8) no
    C25 C26 C27 . . . 122.7(8) no
    I1 C27 C26 . . . 120.6(6) n
    I1 C27 C28 . . . 117.6(6) n
    C26 C27 C28 . . . 121.8(7) no
    O24 C28 C27 . . . 125.4(7) n
    O24 C28 C30 . . . 120.1(7) n
    C27 C28 C30 . . . 114.5(8) no
    C25 C29 C30 . . . 117.4(6) no
    C24 C29 C25 . . . 127.1(8) no
    C24 C29 C30 . . . 115.5(7) no
    N2 C30 C29 . . . 119.5(7) n
    C28 C30 C29 . . . 123.9(7) no
    N2 C30 C28 . . . 116.6(8) n
    N1 C2 H7 . . . 119.81 no
    C3 C2 H7 . . . 119.93 no
    C4 C3 H8 . . . 120.17 no
    C2 C3 H8 . . . 119.93 no
    C3 C4 H9 . . . 120.05 no
    C9 C4 H9 . . . 120.11 no
    C7 C6 H10 . . . 118.50 no
    C5 C6 H10 . . . 118.28 no
    N2 C22 H2 . . . 119.26 no
    C23 C22 H2 . . . 119.66 no
    C24 C23 H3 . . . 120.26 no
    C22 C23 H3 . . . 120.24 no
    C23 C24 H4 . . . 119.32 no
    C29 C24 H4 . . . 118.83 no
    C25 C26 H5 . . . 118.58 no
    C27 C26 H5 . . . 118.71 no
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
    O1W Sr O23 S1 . . . . -13.2(7) no
    O2 Sr O23 S1 . . . . 160.9(8) no
    O2W Sr O23 S1 . . . . 170.4(6) no
    O24 Sr O23 S1 3_566 . . . 62.3(7) no
    O24 Sr O1W H1W 3_566 . . . 58.07 no
    O24 Sr O1W H2W 3_566 . . . -116.56 no
    O1W Sr O2W H3W . . . . -107.55 no
    O1W Sr O2W H4W . . . . 25.23 no
    O2 Sr O2W H3W . . . . 75.36 no
    O2 Sr O2W H4W . . . . -151.86 no
    O23 Sr O2W H3W . . . . 65.78 no
    O23 Sr O2W H4W . . . . -161.44 no
    O24 Sr O2W H3W 3_566 . . . 171.22 no
    O2 Sr O1W H1W . . . . 146.32 no
    O2 Sr O1W H2W . . . . -28.31 no
    O2W Sr O1W H1W . . . . -29.33 no
    O2W Sr O1W H2W . . . . 156.04 no
    O23 Sr O1W H1W . . . . 155.23 no
    O23 Sr O1W H2W . . . . -19.40 no
    O24 Sr O2W H4W 3_566 . . . -55.99 no
    O21 S1 O23 Sr . . . . 44.5(9) no
    O22 S1 O23 Sr . . . . 172.8(7) no
    O21 S1 C25 C26 . . . . 24.4(7) no
    O21 S1 C25 C29 . . . . -152.4(6) no
    O22 S1 C25 C26 . . . . -95.1(7) no
    O22 S1 C25 C29 . . . . 88.2(7) no
    O23 S1 C25 C26 . . . . 146.3(6) no
    O23 S1 C25 C29 . . . . -30.4(7) no
    C25 S1 O23 Sr . . . . -71.6(8) no
    O2 S2 C5 C9 . . . . -74.7(6) no
    O2 S2 O1 Sr . . . 1_545 -162.6(6) no
    O3 S2 O1 Sr . . . 1_545 -35.1(8) no
    C5 S2 O1 Sr . . . 1_545 79.5(7) no
    O1 S2 C5 C6 . . . . -136.0(6) no
    O1 S2 C5 C9 . . . . 46.3(7) no
    O2 S2 C5 C6 . . . . 103.0(6) no
    O3 S2 C5 C6 . . . . -16.6(7) no
    O3 S2 C5 C9 . . . . 165.7(6) no
    C10 N1 C2 C3 . . . . -0.2(13) no
    C2 N1 C10 C8 . . . . 179.8(7) no
    C2 N1 C10 C9 . . . . -0.1(11) no
    C22 N2 C30 C29 . . . . -0.9(11) no
    C30 N2 C22 C23 . . . . -1.2(13) no
    C22 N2 C30 C28 . . . . 178.1(7) no
    N1 C2 C3 C4 . . . . 0.9(14) no
    C2 C3 C4 C9 . . . . -1.2(13) no
    C3 C4 C9 C5 . . . . -178.2(8) no
    C3 C4 C9 C10 . . . . 0.9(12) no
    C9 C5 C6 C7 . . . . -1.4(11) no
    S2 C5 C9 C4 . . . . -0.7(10) no
    S2 C5 C6 C7 . . . . -179.2(6) no
    C6 C5 C9 C10 . . . . 2.4(10) no
    C6 C5 C9 C4 . . . . -178.5(7) no
    S2 C5 C9 C10 . . . . -179.9(6) no
    C5 C6 C7 C8 . . . . -1.3(12) no
    C5 C6 C7 I2 . . . . -179.2(6) no
    I2 C7 C8 C10 . . . . -179.2(5) no
    C6 C7 C8 O4 . . . . -178.8(8) no
    C6 C7 C8 C10 . . . . 2.7(11) no
    I2 C7 C8 O4 . . . . -0.8(11) no
    O4 C8 C10 N1 . . . . 0.0(11) no
    C7 C8 C10 C9 . . . . -1.6(11) no
    O4 C8 C10 C9 . . . . 179.8(7) no
    C7 C8 C10 N1 . . . . 178.5(7) no
    C4 C9 C10 N1 . . . . -0.2(11) no
    C5 C9 C10 C8 . . . . -0.9(11) no
    C4 C9 C10 C8 . . . . 179.9(7) no
    C5 C9 C10 N1 . . . . 178.9(7) no
    N2 C22 C23 C24 . . . . 2.3(13) no
    C22 C23 C24 C29 . . . . -1.3(13) no
    C23 C24 C29 C25 . . . . -179.7(8) no
    C23 C24 C29 C30 . . . . -0.7(11) no
    S1 C25 C26 C27 . . . . -177.5(7) no
    C29 C25 C26 C27 . . . . -0.6(12) no
    S1 C25 C29 C24 . . . . -6.3(11) no
    S1 C25 C29 C30 . . . . 174.7(5) no
    C26 C25 C29 C30 . . . . -2.0(11) no
    C26 C25 C29 C24 . . . . 177.0(8) no
    C25 C26 C27 C28 . . . . 3.4(13) no
    C25 C26 C27 I1 . . . . -178.9(6) no
    C26 C27 C28 O24 . . . . 176.0(8) no
    I1 C27 C28 O24 . . . . -1.8(11) no
    I1 C27 C28 C30 . . . . 179.0(5) no
    C26 C27 C28 C30 . . . . -3.2(11) no
    C27 C28 C30 C29 . . . . 0.6(11) no
    C27 C28 C30 N2 . . . . -178.3(7) no
    O24 C28 C30 N2 . . . . 2.4(11) no
    O24 C28 C30 C29 . . . . -178.7(7) no
    C24 C29 C30 C28 . . . . -177.1(7) no
    C25 C29 C30 N2 . . . . -179.1(7) no
    C25 C29 C30 C28 . . . . 2.0(11) no
    C24 C29 C30 N2 . . . . 1.8(10) no
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
    _geom_hbond_publ_flag
    N2 H1 O24 . 0.86 2.35 2.696(9) 104 yes
    N2 H1 O1W 3_566 0.86 2.10 2.943(13) 167 yes
    O1W H1W O22 1_565 0.95 2.02 2.719(9) 129 yes
    O1W H2W O21 . 0.95 1.99 2.893(9) 159 yes
    O2W H3W N1 2_656 0.95 2.11 2.880(10) 137 yes
    O2W H4W O3 1_565 0.96 1.99 2.807(8) 143 yes
    O3W H5W O22 4_555 0.96 1.99 2.856(12) 149 yes
    N1 H6 O4 . 0.86 2.33 2.678(9) 105 yes
    N1 H6 O2W 2_646 0.86 2.05 2.880(10) 161 yes
    O3W H6W O3 . 0.97 1.93 2.819(8) 152 yes
    C24 H4 O23 . 0.93 2.35 2.951(11) 122 yes
    C26 H5 O21 . 0.93 2.45 2.850(11) 106 yes
    C3 H8 O3W 4_554 0.93 2.39 3.317(10) 174 yes
    C4 H9 O1 . 0.93 2.45 3.024(11) 120 yes
    C6 H10 O3 . 0.93 2.44 2.851(11) 106 yes
