#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101749.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_8101749
loop_
_publ_author_name
'X.-B. Wang'
'Z.-T. Zhang'
_publ_section_title
;
Crystal structure of heptaaqua-7-methoxy-4'-hydroxy-isoflavone-3'-
sulfonato-strontium(II) 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate 
hexahydrate, [Sr(H₂O)₇(C₁₆H₁₁O₄SO₃)][C₁₆H₁₁O₄SO₃] 
· 6H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              223
_journal_page_last               225
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C16 H25 O14 S Sr, C16 H11 O7 S, 6(H2 O) '
_chemical_formula_sum            'C32 H48 O27 S2 Sr'
_chemical_formula_weight         1016.46
_chemical_name_systematic
; 
 heptaaqua-7-methoxy-4'-hydroxyisoflavone-3'-sulfonato-strontium(II)
 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.442(13)
_cell_angle_beta                 95.633(14)
_cell_angle_gamma                111.052(12)
_cell_formula_units_Z            2
_cell_length_a                   10.220(8)
_cell_length_b                   13.827(11)
_cell_length_c                   16.361(13)
_cell_measurement_reflns_used    2163
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.355
_cell_volume                     2140(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11411
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3565
_reflns_number_total             7459
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1490.cff
_cod_data_source_block           040112a
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.79075(6) 0.73334(4) 0.99648(4) 0.0455(2) Uani 1 2 i d D . .
O1 O 0.2516(4) 0.5002(3) 0.4320(2) 0.0432(10) Uani 1 2 i d . . .
O2 O 0.2011(4) 0.4714(3) 0.6751(2) 0.0433(10) Uani 1 2 i d . . .
O3 O -0.2197(4) 0.2659(3) 0.3498(2) 0.0484(11) Uani 1 2 i d . . .
O4 O 0.8348(5) 0.7643(3) 0.7967(3) 0.0815(16) Uani 1 2 i d . . .
H4 H 0.8582 0.8267 0.7913 0.122 Uiso 1 2 i calc R . .
O5 O 0.7153(4) 0.5703(3) 0.8931(2) 0.0470(10) Uani 1 2 i d . . .
O6 O 0.6486(4) 0.4251(3) 0.7906(2) 0.0595(12) Uani 1 2 i d . . .
O7 O 0.8775(4) 0.5631(3) 0.7983(2) 0.0521(11) Uani 1 2 i d . . .
O15 O 0.5719(5) 0.7382(3) 0.9045(3) 0.0661(13) Uani 1 2 i d D . .
O16 O 0.5816(5) 0.5955(4) 1.0598(3) 0.0731(14) Uani 1 2 i d D . .
O17 O 0.6691(6) 0.8346(4) 1.0828(3) 0.0865(16) Uani 1 2 i d D . .
O18 O 0.9647(5) 0.8351(3) 1.1246(3) 0.0657(13) Uani 1 2 i d D . .
O19 O 0.8974(6) 0.6092(4) 1.0664(3) 0.0793(15) Uani 1 2 i d D . .
O20 O 0.8802(6) 0.9237(4) 0.9577(3) 0.0874(17) Uani 1 2 i d D . .
O21 O 1.0262(5) 0.7472(4) 0.9292(3) 0.0828(15) Uani 1 2 i d D . .
O22 O 0.3501(5) 0.5520(4) 0.8391(3) 0.0685(13) Uani 1 2 i d D . .
O23 O 0.6252(5) 0.2815(4) 0.9106(3) 0.0829(15) Uani 1 2 i d D . .
S1 S 0.73036(16) 0.53501(12) 0.81152(10) 0.0408(4) Uani 1 2 i d . . .
C1 C 0.3578(6) 0.5493(4) 0.4936(4) 0.0405(15) Uani 1 2 i d . . .
H1 H 0.4434 0.5922 0.4781 0.049 Uiso 1 2 i calc R . .
C2 C 0.3506(6) 0.5414(4) 0.5741(3) 0.0351(14) Uani 1 2 i d . . .
C3 C 0.2156(6) 0.4779(4) 0.6016(3) 0.0326(14) Uani 1 2 i d . . .
C4 C 0.1031(6) 0.4244(4) 0.5353(3) 0.0303(13) Uani 1 2 i d . . .
C5 C -0.0324(6) 0.3576(4) 0.5507(3) 0.0405(15) Uani 1 2 i d . . .
H5 H -0.0513 0.3483 0.6049 0.049 Uiso 1 2 i calc R . .
C6 C -0.1353(6) 0.3070(4) 0.4882(3) 0.0367(14) Uani 1 2 i d . . .
H6 H -0.2233 0.2630 0.4998 0.044 Uiso 1 2 i calc R . .
C7 C -0.1093(6) 0.3210(4) 0.4069(4) 0.0382(15) Uani 1 2 i d . . .
C8 C 0.0220(6) 0.3854(4) 0.3890(3) 0.0379(15) Uani 1 2 i d . . .
H8 H 0.0411 0.3939 0.3348 0.045 Uiso 1 2 i calc R . .
C9 C 0.1235(6) 0.4364(4) 0.4540(3) 0.0327(14) Uani 1 2 i d . . .
C10 C 0.4757(6) 0.6009(4) 0.6330(3) 0.0379(15) Uani 1 2 i d . . .
C11 C 0.5382(6) 0.5496(4) 0.6862(3) 0.0384(15) Uani 1 2 i d . . .
H11 H 0.4982 0.4775 0.6850 0.046 Uiso 1 2 i calc R . .
C12 C 0.6578(6) 0.6022(4) 0.7407(3) 0.0369(14) Uani 1 2 i d . . .
C13 C 0.7166(6) 0.7103(5) 0.7424(4) 0.0481(17) Uani 1 2 i d . . .
C14 C 0.6548(7) 0.7634(5) 0.6906(4) 0.0516(17) Uani 1 2 i d . . .
H14 H 0.6944 0.8355 0.6917 0.062 Uiso 1 2 i calc R . .
C15 C 0.5351(6) 0.7088(5) 0.6380(4) 0.0475(17) Uani 1 2 i d . . .
H15 H 0.4926 0.7449 0.6049 0.057 Uiso 1 2 i calc R . .
C16 C -0.1981(7) 0.2705(5) 0.2662(4) 0.065(2) Uani 1 2 i d . . .
H16A H -0.2839 0.2285 0.2325 0.098 Uiso 1 2 i calc R . .
H16B H -0.1247 0.2448 0.2567 0.098 Uiso 1 2 i calc R . .
H16C H -0.1708 0.3412 0.2523 0.098 Uiso 1 2 i calc R . .
H33 H 0.518(5) 0.680(2) 0.873(3) 0.080 Uiso 1 2 i d D . .
H34 H 0.579(6) 0.792(2) 0.874(3) 0.080 Uiso 1 2 i d D . .
H35 H 0.616(6) 0.555(4) 1.089(3) 0.080 Uiso 1 2 i d D . .
H36 H 0.516(5) 0.609(4) 1.086(3) 0.080 Uiso 1 2 i d D . .
H37 H 0.685(6) 0.9011(18) 1.073(3) 0.080 Uiso 1 2 i d D . .
H38 H 0.634(7) 0.824(3) 1.132(2) 0.080 Uiso 1 2 i d D . .
H39 H 0.948(5) 0.881(4) 1.159(3) 0.080 Uiso 1 2 i d D . .
H40 H 1.053(3) 0.839(4) 1.142(3) 0.080 Uiso 1 2 i d D . .
H41 H 0.931(6) 0.608(5) 1.1197(10) 0.080 Uiso 1 2 i d D . .
H42 H 0.954(5) 0.594(5) 1.033(2) 0.080 Uiso 1 2 i d D . .
H43 H 0.823(5) 0.952(5) 0.930(3) 0.080 Uiso 1 2 i d D . .
H44 H 0.939(5) 0.918(5) 0.922(3) 0.080 Uiso 1 2 i d D . .
H45 H 1.104(4) 0.804(3) 0.944(3) 0.080 Uiso 1 2 i d D . .
H46 H 1.001(6) 0.745(4) 0.8745(10) 0.080 Uiso 1 2 i d D . .
H47 H 0.287(5) 0.578(5) 0.856(3) 0.080 Uiso 1 2 i d D . .
H48 H 0.333(6) 0.539(5) 0.7833(8) 0.080 Uiso 1 2 i d D . .
H49 H 0.631(5) 0.299(4) 0.8580(13) 0.080 Uiso 1 2 i d D . .
H50 H 0.711(3) 0.313(5) 0.940(3) 0.080 Uiso 1 2 i d D . .
O8 O 1.8063(5) 1.0415(3) 1.5791(2) 0.0542(12) Uani 1 2 i d . . .
O9 O 1.8405(4) 1.0487(3) 1.3338(3) 0.0573(12) Uani 1 2 i d . . .
O10 O 2.2915(4) 1.2625(3) 1.6419(3) 0.0570(12) Uani 1 2 i d . . .
O11 O 1.2029(4) 0.7873(3) 1.2182(2) 0.0620(13) Uani 1 2 i d . . .
H11A H 1.1571 0.7299 1.2323 0.093 Uiso 1 2 i calc R . .
O12 O 1.3640(5) 0.9186(3) 1.0973(2) 0.0798(15) Uani 1 2 i d . . .
O13 O 1.2473(5) 1.0093(3) 1.1750(3) 0.0729(14) Uani 1 2 i d . . .
O14 O 1.4991(4) 1.0872(3) 1.1654(2) 0.0613(12) Uani 1 2 i d . . .
S2 S 1.37661(19) 0.99098(12) 1.16639(10) 0.0531(5) Uani 1 2 i d . . .
C17 C 1.6931(7) 0.9939(5) 1.5210(4) 0.0478(17) Uani 1 2 i d . . .
H17 H 1.6072 0.9575 1.5396 0.057 Uiso 1 2 i calc R . .
C18 C 1.6956(6) 0.9954(4) 1.4396(4) 0.0416(16) Uani 1 2 i d . . .
C19 C 1.8297(7) 1.0484(5) 1.4072(4) 0.0444(16) Uani 1 2 i d . . .
C20 C 1.9505(6) 1.1029(4) 1.4703(4) 0.0396(15) Uani 1 2 i d . . .
C21 C 2.0815(7) 1.1612(5) 1.4491(4) 0.0548(18) Uani 1 2 i d . . .
H21 H 2.0951 1.1650 1.3938 0.066 Uiso 1 2 i calc R . .
C22 C 2.1915(7) 1.2133(5) 1.5081(4) 0.0515(17) Uani 1 2 i d . . .
H22 H 2.2784 1.2543 1.4930 0.062 Uiso 1 2 i calc R . .
C23 C 2.1730(7) 1.2049(5) 1.5910(4) 0.0466(17) Uani 1 2 i d . . .
C24 C 2.0455(7) 1.1481(4) 1.6163(4) 0.0488(17) Uani 1 2 i d . . .
H24 H 2.0329 1.1440 1.6718 0.059 Uiso 1 2 i calc R . .
C25 C 1.9341(7) 1.0961(4) 1.5526(4) 0.0443(16) Uani 1 2 i d . . .
C26 C 1.5662(6) 0.9396(4) 1.3820(3) 0.0394(15) Uani 1 2 i d . . .
C27 C 1.5323(6) 0.9842(4) 1.3125(3) 0.0419(15) Uani 1 2 i d . . .
H27 H 1.5921 1.0503 1.3026 0.050 Uiso 1 2 i calc R . .
C28 C 1.4128(6) 0.9337(4) 1.2577(3) 0.0405(15) Uani 1 2 i d . . .
C29 C 1.3220(6) 0.8334(5) 1.2735(4) 0.0446(16) Uani 1 2 i d . . .
C30 C 1.3559(6) 0.7880(5) 1.3414(4) 0.0469(16) Uani 1 2 i d . . .
H30 H 1.2971 0.7217 1.3513 0.056 Uiso 1 2 i calc R . .
C31 C 1.4741(6) 0.8393(4) 1.3939(3) 0.0429(16) Uani 1 2 i d . . .
H32 H 1.4951 0.8070 1.4394 0.051 Uiso 1 2 i calc R . .
C32 C 2.2910(7) 1.2513(5) 1.7266(4) 0.077(2) Uani 1 2 i d . . .
H32B H 2.3805 1.2955 1.7554 0.115 Uiso 1 2 i calc R . .
H32A H 2.2748 1.1802 1.7365 0.115 Uiso 1 2 i calc R . .
H32C H 2.2172 1.2705 1.7459 0.115 Uiso 1 2 i calc R . .
O24 O 1.2823(5) 0.9297(5) 0.9299(3) 0.0855(16) Uani 1 2 i d D . .
H51 H 1.321(5) 0.931(5) 0.9819(11) 0.080 Uiso 1 2 i d D . .
H52 H 1.345(4) 0.930(5) 0.895(2) 0.080 Uiso 1 2 i d D . .
O25 O 1.0545(8) 0.9712(6) 0.8098(4) 0.133(2) Uani 1 2 i d D . .
H53 H 1.041(6) 0.963(5) 0.7531(8) 0.080 Uiso 1 2 i d D . .
H54 H 1.1486(18) 0.993(6) 0.824(3) 0.080 Uiso 1 2 i d D . .
O26 O 0.8225(8) 0.3910(5) 1.0502(4) 0.124(2) Uani 1 2 i d D . .
H55 H 0.745(4) 0.336(3) 1.029(3) 0.080 Uiso 1 2 i d D . .
H56 H 0.876(5) 0.414(5) 1.009(2) 0.080 Uiso 1 2 i d D . .
O27 O 1.0235(4) 0.5950(3) 1.2315(2) 0.0514(11) Uani 1 2 i d D . .
H57 H 0.959(5) 0.582(4) 1.268(3) 0.080 Uiso 1 2 i d D . .
H58 H 1.073(5) 0.554(4) 1.243(3) 0.080 Uiso 1 2 i d D . .
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'
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'
Sr Sr -1.5307 3.2498 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Sr1 O5 125.21(15) . . ?
O20 Sr1 O19 137.29(18) . . ?
O5 Sr1 O19 74.83(15) . . ?
O20 Sr1 O15 78.42(15) . . ?
O5 Sr1 O15 75.35(13) . . ?
O19 Sr1 O15 143.23(16) . . ?
O20 Sr1 O18 76.40(16) . . ?
O5 Sr1 O18 144.84(13) . . ?
O19 Sr1 O18 71.60(16) . . ?
O15 Sr1 O18 139.68(14) . . ?
O20 Sr1 O17 72.55(17) . . ?
O5 Sr1 O17 138.03(16) . . ?
O19 Sr1 O17 120.23(17) . . ?
O15 Sr1 O17 71.93(17) . . ?
O18 Sr1 O17 70.74(17) . . ?
O20 Sr1 O16 141.99(16) . . ?
O5 Sr1 O16 76.29(14) . . ?
O19 Sr1 O16 74.26(17) . . ?
O15 Sr1 O16 78.18(16) . . ?
O18 Sr1 O16 103.88(17) . . ?
O17 Sr1 O16 71.91(16) . . ?
O20 Sr1 O21 78.04(17) . . ?
O5 Sr1 O21 75.04(14) . . ?
O19 Sr1 O21 71.61(17) . . ?
O15 Sr1 O21 119.98(16) . . ?
O18 Sr1 O21 84.70(17) . . ?
O17 Sr1 O21 145.19(17) . . ?
O16 Sr1 O21 139.92(15) . . ?
O20 Sr1 H44 18.2(6) . . ?
O5 Sr1 H44 111.4(10) . . ?
O19 Sr1 H44 126.9(8) . . ?
O15 Sr1 H44 84.2(11) . . ?
O18 Sr1 H44 81.6(12) . . ?
O17 Sr1 H44 90.8(6) . . ?
O16 Sr1 H44 158.3(7) . . ?
O21 Sr1 H44 60.7(5) . . ?
C1 O1 C9 117.7(4) . . ?
C7 O3 C16 117.9(5) . . ?
C13 O4 H4 109.5 . . ?
S1 O5 Sr1 143.1(2) . . ?
Sr1 O15 H33 117(4) . . ?
Sr1 O15 H34 121(4) . . ?
H33 O15 H34 108(2) . . ?
Sr1 O16 H35 109(4) . . ?
Sr1 O16 H36 126(4) . . ?
H35 O16 H36 109(2) . . ?
Sr1 O17 H37 117.4(17) . . ?
Sr1 O17 H38 132(3) . . ?
H37 O17 H38 108(2) . . ?
Sr1 O18 H39 124(3) . . ?
Sr1 O18 H40 131(3) . . ?
H39 O18 H40 105(2) . . ?
Sr1 O19 H41 131(4) . . ?
Sr1 O19 H42 109(3) . . ?
H41 O19 H42 109(2) . . ?
Sr1 O20 H43 123(4) . . ?
Sr1 O20 H44 98(4) . . ?
H43 O20 H44 106(2) . . ?
Sr1 O21 H45 118(4) . . ?
Sr1 O21 H46 104(4) . . ?
H45 O21 H46 109(2) . . ?
H47 O22 H48 108(2) . . ?
H49 O23 H50 109(2) . . ?
O5 S1 O7 112.1(3) . . ?
O5 S1 O6 112.7(2) . . ?
O7 S1 O6 112.6(2) . . ?
O5 S1 C12 106.9(2) . . ?
O7 S1 C12 106.1(2) . . ?
O6 S1 C12 105.7(3) . . ?
C2 C1 O1 126.0(5) . . ?
C2 C1 H1 117.0 . . ?
O1 C1 H1 117.0 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 C10 119.1(5) . . ?
C3 C2 C10 122.0(5) . . ?
O2 C3 C4 123.6(5) . . ?
O2 C3 C2 121.7(5) . . ?
C4 C3 C2 114.7(5) . . ?
C9 C4 C5 116.4(5) . . ?
C9 C4 C3 121.4(5) . . ?
C5 C4 C3 122.2(5) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
O3 C7 C8 124.9(5) . . ?
O3 C7 C6 114.7(5) . . ?
C8 C7 C6 120.4(6) . . ?
C9 C8 C7 118.0(5) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C4 C9 C8 123.7(5) . . ?
C4 C9 O1 121.2(5) . . ?
C8 C9 O1 115.2(5) . . ?
C15 C10 C11 117.6(5) . . ?
C15 C10 C2 122.0(5) . . ?
C11 C10 C2 120.4(5) . . ?
C12 C11 C10 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 118.5(5) . . ?
C11 C12 S1 121.1(4) . . ?
C13 C12 S1 120.2(5) . . ?
O4 C13 C14 120.1(6) . . ?
O4 C13 C12 119.5(5) . . ?
C14 C13 C12 120.3(6) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.7(6) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O8 C25 118.0(5) . . ?
C23 O10 C32 117.8(5) . . ?
C29 O11 H11A 109.5 . . ?
O12 S2 O13 113.5(3) . . ?
O12 S2 O14 111.1(3) . . ?
O13 S2 O14 113.0(3) . . ?
O12 S2 C28 107.2(3) . . ?
O13 S2 C28 105.9(3) . . ?
O14 S2 C28 105.6(3) . . ?
C18 C17 O8 125.3(6) . . ?
C18 C17 H17 117.4 . . ?
O8 C17 H17 117.4 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 C26 120.7(6) . . ?
C19 C18 C26 119.9(6) . . ?
O9 C19 C18 122.7(6) . . ?
O9 C19 C20 122.3(6) . . ?
C18 C19 C20 114.9(5) . . ?
C25 C20 C21 118.4(6) . . ?
C25 C20 C19 120.0(6) . . ?
C21 C20 C19 121.6(6) . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
O10 C23 C24 125.2(6) . . ?
O10 C23 C22 112.5(6) . . ?
C24 C23 C22 122.2(6) . . ?
C23 C24 C25 115.9(6) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
O8 C25 C20 122.2(6) . . ?
O8 C25 C24 115.0(6) . . ?
C20 C25 C24 122.7(6) . . ?
C27 C26 C31 117.0(6) . . ?
C27 C26 C18 121.0(5) . . ?
C31 C26 C18 122.0(5) . . ?
C28 C27 C26 122.1(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 S2 120.9(4) . . ?
C29 C28 S2 120.5(5) . . ?
O11 C29 C30 123.9(6) . . ?
O11 C29 C28 116.4(5) . . ?
C30 C29 C28 119.7(6) . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 122.2(5) . . ?
C30 C31 H32 118.9 . . ?
C26 C31 H32 118.9 . . ?
O10 C32 H32B 109.5 . . ?
O10 C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
O10 C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H51 O24 H52 110(2) . . ?
H53 O25 H54 105(2) . . ?
H55 O26 H56 108(2) . . ?
H57 O27 H58 105(2) . . ?
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
Sr1 O20 2.587(5) . ?
Sr1 O5 2.590(4) . ?
Sr1 O19 2.590(4) . ?
Sr1 O15 2.594(5) . ?
Sr1 O18 2.599(4) . ?
Sr1 O17 2.632(4) . ?
Sr1 O16 2.637(5) . ?
Sr1 O21 2.691(5) . ?
Sr1 H44 2.85(6) . ?
O1 C1 1.361(6) . ?
O1 C9 1.383(6) . ?
O2 C3 1.230(6) . ?
O3 C7 1.357(6) . ?
O3 C16 1.407(6) . ?
O4 C13 1.375(7) . ?
O4 H4 0.8200 . ?
O5 S1 1.443(4) . ?
O6 S1 1.454(4) . ?
O7 S1 1.453(4) . ?
O15 H33 0.902(10) . ?
O15 H34 0.898(10) . ?
O16 H35 0.900(10) . ?
O16 H36 0.896(10) . ?
O17 H37 0.900(10) . ?
O17 H38 0.903(10) . ?
O18 H39 0.909(10) . ?
O18 H40 0.906(10) . ?
O19 H41 0.908(10) . ?
O19 H42 0.895(10) . ?
O20 H43 0.910(10) . ?
O20 H44 0.902(10) . ?
O21 H45 0.896(10) . ?
O21 H46 0.904(10) . ?
O22 H47 0.893(10) . ?
O22 H48 0.910(10) . ?
O23 H49 0.907(10) . ?
O23 H50 0.898(10) . ?
S1 C12 1.781(5) . ?
C1 C2 1.333(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.470(7) . ?
C2 C10 1.475(7) . ?
C3 C4 1.456(7) . ?
C4 C9 1.374(7) . ?
C4 C5 1.416(7) . ?
C5 C6 1.356(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(7) . ?
C8 C9 1.377(7) . ?
C8 H8 0.9300 . ?
C10 C15 1.389(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(7) . ?
C13 C14 1.392(7) . ?
C14 C15 1.372(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O8 C17 1.363(7) . ?
O8 C25 1.376(7) . ?
O9 C19 1.216(6) . ?
O10 C23 1.358(7) . ?
O10 C32 1.401(7) . ?
O11 C29 1.372(6) . ?
O11 H11A 0.8200 . ?
O12 S2 1.442(4) . ?
O13 S2 1.451(4) . ?
O14 S2 1.466(4) . ?
S2 C28 1.789(6) . ?
C17 C18 1.336(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.466(8) . ?
C18 C26 1.480(8) . ?
C19 C20 1.474(8) . ?
C20 C25 1.377(8) . ?
C20 C21 1.379(8) . ?
C21 C22 1.364(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(8) . ?
C24 C25 1.420(8) . ?
C24 H24 0.9300 . ?
C26 C27 1.390(7) . ?
C26 C31 1.403(7) . ?
C27 C28 1.379(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.416(7) . ?
C29 C30 1.374(7) . ?
C30 C31 1.353(7) . ?
C30 H30 0.9300 . ?
C31 H32 0.9300 . ?
C32 H32B 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32C 0.9600 . ?
O24 H51 0.899(10) . ?
O24 H52 0.902(10) . ?
O25 H53 0.920(10) . ?
O25 H54 0.899(10) . ?
O26 H55 0.900(10) . ?
O26 H56 0.909(10) . ?
O27 H57 0.914(10) . ?
O27 H58 0.902(10) . ?
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
O20 Sr1 O5 S1 21.2(5) . . . . ?
O19 Sr1 O5 S1 -116.5(4) . . . . ?
O15 Sr1 O5 S1 85.2(4) . . . . ?
O18 Sr1 O5 S1 -98.9(4) . . . . ?
O17 Sr1 O5 S1 124.9(4) . . . . ?
O16 Sr1 O5 S1 166.4(4) . . . . ?
O21 Sr1 O5 S1 -42.0(4) . . . . ?
Sr1 O5 S1 O7 53.7(4) . . . . ?
Sr1 O5 S1 O6 -178.0(3) . . . . ?
Sr1 O5 S1 C12 -62.2(4) . . . . ?
C9 O1 C1 C2 0.3(8) . . . . ?
O1 C1 C2 C3 -2.6(9) . . . . ?
O1 C1 C2 C10 -179.4(5) . . . . ?
C1 C2 C3 O2 -176.9(5) . . . . ?
C10 C2 C3 O2 -0.2(8) . . . . ?
C1 C2 C3 C4 3.3(7) . . . . ?
C10 C2 C3 C4 180.0(5) . . . . ?
O2 C3 C4 C9 178.2(5) . . . . ?
C2 C3 C4 C9 -2.0(7) . . . . ?
O2 C3 C4 C5 -1.7(8) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
C9 C4 C5 C6 1.2(8) . . . . ?
C3 C4 C5 C6 -178.9(5) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C16 O3 C7 C8 3.0(8) . . . . ?
C16 O3 C7 C6 -175.7(5) . . . . ?
C5 C6 C7 O3 179.6(5) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
O3 C7 C8 C9 179.9(5) . . . . ?
C6 C7 C8 C9 -1.5(8) . . . . ?
C5 C4 C9 C8 -2.0(8) . . . . ?
C3 C4 C9 C8 178.2(5) . . . . ?
C5 C4 C9 O1 179.7(5) . . . . ?
C3 C4 C9 O1 -0.2(8) . . . . ?
C7 C8 C9 C4 2.2(8) . . . . ?
C7 C8 C9 O1 -179.4(4) . . . . ?
C1 O1 C9 C4 1.2(7) . . . . ?
C1 O1 C9 C8 -177.3(4) . . . . ?
C1 C2 C10 C15 60.6(8) . . . . ?
C3 C2 C10 C15 -116.1(6) . . . . ?
C1 C2 C10 C11 -119.7(6) . . . . ?
C3 C2 C10 C11 63.6(7) . . . . ?
C15 C10 C11 C12 -2.1(8) . . . . ?
C2 C10 C11 C12 178.2(5) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C10 C11 C12 S1 176.9(4) . . . . ?
O5 S1 C12 C11 -114.5(5) . . . . ?
O7 S1 C12 C11 125.7(5) . . . . ?
O6 S1 C12 C11 5.9(5) . . . . ?
O5 S1 C12 C13 62.0(5) . . . . ?
O7 S1 C12 C13 -57.9(5) . . . . ?
O6 S1 C12 C13 -177.7(5) . . . . ?
C11 C12 C13 O4 179.4(5) . . . . ?
S1 C12 C13 O4 2.8(8) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
S1 C12 C13 C14 -176.0(5) . . . . ?
O4 C13 C14 C15 -178.6(5) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C10 -2.0(9) . . . . ?
C11 C10 C15 C14 2.9(8) . . . . ?
C2 C10 C15 C14 -177.4(5) . . . . ?
C25 O8 C17 C18 0.3(8) . . . . ?
O8 C17 C18 C19 2.3(9) . . . . ?
O8 C17 C18 C26 179.1(5) . . . . ?
C17 C18 C19 O9 176.6(5) . . . . ?
C26 C18 C19 O9 -0.3(9) . . . . ?
C17 C18 C19 C20 -4.3(8) . . . . ?
C26 C18 C19 C20 178.9(5) . . . . ?
O9 C19 C20 C25 -176.9(5) . . . . ?
C18 C19 C20 C25 3.9(8) . . . . ?
O9 C19 C20 C21 2.9(9) . . . . ?
C18 C19 C20 C21 -176.3(5) . . . . ?
C25 C20 C21 C22 -1.8(9) . . . . ?
C19 C20 C21 C22 178.4(5) . . . . ?
C20 C21 C22 C23 2.2(9) . . . . ?
C32 O10 C23 C24 10.1(9) . . . . ?
C32 O10 C23 C22 -173.0(5) . . . . ?
C21 C22 C23 O10 -179.1(5) . . . . ?
C21 C22 C23 C24 -2.1(9) . . . . ?
O10 C23 C24 C25 178.1(5) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
C17 O8 C25 C20 -0.6(8) . . . . ?
C17 O8 C25 C24 176.8(5) . . . . ?
C21 C20 C25 O8 178.6(5) . . . . ?
C19 C20 C25 O8 -1.6(8) . . . . ?
C21 C20 C25 C24 1.3(9) . . . . ?
C19 C20 C25 C24 -178.9(5) . . . . ?
C23 C24 C25 O8 -178.6(5) . . . . ?
C23 C24 C25 C20 -1.2(9) . . . . ?
C17 C18 C26 C27 138.3(6) . . . . ?
C19 C18 C26 C27 -44.9(8) . . . . ?
C17 C18 C26 C31 -42.9(8) . . . . ?
C19 C18 C26 C31 133.9(6) . . . . ?
C31 C26 C27 C28 0.9(8) . . . . ?
C18 C26 C27 C28 179.7(5) . . . . ?
C26 C27 C28 C29 0.3(8) . . . . ?
C26 C27 C28 S2 -177.1(4) . . . . ?
O12 S2 C28 C27 122.6(5) . . . . ?
O13 S2 C28 C27 -116.0(5) . . . . ?
O14 S2 C28 C27 4.0(5) . . . . ?
O12 S2 C28 C29 -54.8(5) . . . . ?
O13 S2 C28 C29 66.7(5) . . . . ?
O14 S2 C28 C29 -173.3(5) . . . . ?
C27 C28 C29 O11 178.6(5) . . . . ?
S2 C28 C29 O11 -4.0(7) . . . . ?
C27 C28 C29 C30 -1.3(8) . . . . ?
S2 C28 C29 C30 176.1(5) . . . . ?
O11 C29 C30 C31 -178.8(5) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C29 C30 C31 C26 0.2(9) . . . . ?
C27 C26 C31 C30 -1.2(9) . . . . ?
C18 C26 C31 C30 -180.0(5) . . . . ?
