#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/68/2216806.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_2216806
loop_
_publ_author_name
'Soleimannejad, Janet'
'Aghabozorg, Hossein'
'Shabnam Hooshman'
'Adams, Harry'
_publ_section_title
;
 4,4'-Bipyridinediium
 triaquabis(pyridine-2,6-dicarboxylato)strontium(II) trihydrate
;
_journal_coeditor_code           SU2021
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3089
_journal_page_last               m3090
_journal_paper_doi               10.1107/S1600536807058722
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C10 H10 N2) [Sr (C7 H3 N O4)2 (H2 O)3], 3H2 O'
_chemical_formula_sum            'C24 H28 N4 O14 Sr'
_chemical_formula_weight         684.12
_chemical_name_systematic
;
4,4'-Bipyridindiium triaquabis(pyridine-2,6-dicarboxylato)strontium(II)
trihydrate
;
_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                104.1200(10)
_cell_angle_beta                 100.9750(10)
_cell_angle_gamma                95.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   6.99940(10)
_cell_length_b                   11.6876(2)
_cell_length_c                   17.9748(3)
_cell_measurement_reflns_used    19317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.39
_cell_volume                     1382.63(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.03
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.4363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                10117
_reflns_number_total             11270
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2021.cif
_cod_data_source_block           I
_cod_database_code               2216806
_cod_database_fobs_code          2216806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
Sr Sr1 0.307652(15) 0.128882(9) 0.237424(6) 0.01445(3) Uani d . 1
O O1 0.60785(14) 0.00307(8) 0.24267(5) 0.02076(16) Uani d . 1
O O1S 0.32246(19) 0.72765(10) 0.27767(8) 0.0391(3) Uani d . 1
H H1A 0.4569 0.7223 0.2961 0.047 Uiso d R 1
H H1B 0.2497 0.6507 0.2622 0.047 Uiso d R 1
O O2 0.82991(15) -0.08672(9) 0.30428(6) 0.02578(19) Uani d . 1
O O2S -0.26586(17) 0.49429(9) 0.23393(7) 0.0313(2) Uani d . 1
H H2B -0.1292 0.5007 0.2344 0.038 Uiso d R 1
H H2A -0.2676 0.5677 0.2707 0.038 Uiso d R 1
O O3 0.22149(14) 0.25616(9) 0.50121(5) 0.02306(18) Uani d . 1
O O3S 0.71963(18) -0.29136(9) 0.34024(6) 0.0293(2) Uani d . 1
H H3A 0.7463 -0.2663 0.3961 0.035 Uiso d R 1
H H3B 0.7656 -0.2212 0.3270 0.035 Uiso d R 1
O O4 0.18013(14) 0.20685(10) 0.37060(5) 0.02483(19) Uani d . 1
O O5 0.26973(16) 0.35859(9) 0.26076(6) 0.0273(2) Uani d . 1
O O6 0.11805(17) 0.50023(9) 0.22108(8) 0.0351(3) Uani d . 1
O O7 0.24198(16) -0.03028(9) -0.03564(5) 0.02638(19) Uani d . 1
O O8 0.31399(14) 0.00750(8) 0.09486(5) 0.01968(16) Uani d . 1
O O9 0.63918(15) 0.25817(9) 0.23992(7) 0.0274(2) Uani d . 1
H H9A 0.7511 0.2240 0.2284 0.033 Uiso d R 1
H H9B 0.6671 0.3385 0.2378 0.033 Uiso d R 1
O O10 0.14922(15) -0.08710(9) 0.23239(7) 0.0273(2) Uani d . 1
H H10B 0.2128 -0.1501 0.2450 0.033 Uiso d R 1
H H10A 0.0341 -0.0885 0.2531 0.033 Uiso d R 1
O O11 -0.08144(13) 0.10537(9) 0.19017(5) 0.02129(17) Uani d . 1
H H11B -0.1249 0.0785 0.1345 0.026 Uiso d R 1
H H11A -0.1589 0.0581 0.2131 0.026 Uiso d R 1
N N1 0.50015(14) 0.09789(9) 0.37780(6) 0.01496(16) Uani d . 1
N N2 0.20743(15) 0.22243(8) 0.11289(6) 0.01635(17) Uani d . 1
N N3 0.91685(15) 0.35890(9) 0.49464(6) 0.01948(18) Uani d . 1
H H3C 1.0254 0.3163 0.4964 0.023 Uiso d R 1
N N4 0.41975(17) 0.79713(9) 0.05747(7) 0.0220(2) Uani d . 1
H H4C 0.3948 0.8769 0.0730 0.026 Uiso d R 1
C C1 0.70090(17) -0.01926(10) 0.30273(7) 0.01692(19) Uani d . 1
C C2 0.65680(16) 0.04143(10) 0.38089(7) 0.01547(18) Uani d . 1
C C3 0.77792(18) 0.03998(12) 0.45150(7) 0.0205(2) Uani d . 1
H H3 0.8856 -0.0005 0.4516 0.025 Uiso calc R 1
C C4 0.73572(18) 0.09976(12) 0.52175(7) 0.0212(2) Uani d . 1
H H4 0.8165 0.1020 0.5698 0.025 Uiso calc R 1
C C5 0.57031(18) 0.15618(11) 0.51890(7) 0.0178(2) Uani d . 1
H H5 0.5369 0.1960 0.5650 0.021 Uiso calc R 1
C C6 0.45556(16) 0.15184(10) 0.44566(7) 0.01495(18) Uani d . 1
C C7 0.27066(17) 0.20877(10) 0.43679(7) 0.01640(19) Uani d . 1
C C8 0.18459(19) 0.40237(11) 0.20962(8) 0.0221(2) Uani d . 1
C C9 0.15631(17) 0.33162(10) 0.12402(8) 0.0192(2) Uani d . 1
C C10 0.0827(2) 0.37711(12) 0.06158(9) 0.0253(2) Uani d . 1
H H10 0.0496 0.4536 0.0709 0.030 Uiso calc R 1
C C11 0.0593(2) 0.30680(13) -0.01467(9) 0.0258(3) Uani d . 1
H H11 0.0097 0.3354 -0.0572 0.031 Uiso calc R 1
C C12 0.11055(19) 0.19322(12) -0.02696(8) 0.0215(2) Uani d . 1
H H12 0.0952 0.1439 -0.0775 0.026 Uiso calc R 1
C C13 0.18595(17) 0.15537(10) 0.03903(7) 0.01627(19) Uani d . 1
C C14 0.25074(17) 0.03444(10) 0.03112(7) 0.01667(19) Uani d . 1
C C15 0.58895(16) 0.47071(10) 0.49884(7) 0.01624(19) Uani d . 1
C C16 0.71839(18) 0.47043(11) 0.56843(7) 0.0204(2) Uani d . 1
H H16 0.6959 0.5088 0.6170 0.024 Uiso calc R 1
C C17 0.87996(18) 0.41260(12) 0.56417(8) 0.0211(2) Uani d . 1
H H17 0.9647 0.4109 0.6104 0.025 Uiso calc R 1
C C19 0.79738(18) 0.35895(11) 0.42720(7) 0.0195(2) Uani d . 1
H H19 0.8260 0.3213 0.3796 0.023 Uiso calc R 1
C C20 0.63196(17) 0.41406(11) 0.42711(7) 0.0186(2) Uani d . 1
H H20 0.5498 0.4136 0.3798 0.022 Uiso calc R 1
C C21 0.4775(3) 0.74127(12) 0.11225(9) 0.0314(3) Uani d . 1
H H21 0.4966 0.7818 0.1651 0.038 Uiso calc R 1
C C22 0.5096(3) 0.62398(12) 0.09167(8) 0.0312(3) Uani d . 1
H H22 0.5489 0.5858 0.1305 0.037 Uiso calc R 1
C C23 0.48263(19) 0.56312(10) 0.01228(8) 0.0202(2) Uani d . 1
C C24 0.42385(19) 0.62453(11) -0.04326(8) 0.0210(2) Uani d . 1
H H24 0.4050 0.5869 -0.0966 0.025 Uiso calc R 1
C C25 0.39352(19) 0.74164(11) -0.01906(8) 0.0219(2) Uani d . 1
H H25 0.3544 0.7823 -0.0564 0.026 Uiso calc R 1
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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Sr1 O9 . 87.77(3) ?
O8 Sr1 O10 . 77.70(3) y
O9 Sr1 O10 . 143.16(3) ?
O8 Sr1 O11 . 87.84(3) y
O9 Sr1 O11 . 143.04(3) ?
O10 Sr1 O11 . 70.77(3) y
O8 Sr1 O5 . 117.81(3) ?
O9 Sr1 O5 . 69.08(3) y
O10 Sr1 O5 . 147.32(3) ?
O11 Sr1 O5 . 80.80(3) ?
O8 Sr1 O1 . 70.16(3) ?
O9 Sr1 O1 . 68.30(3) ?
O10 Sr1 O1 . 74.93(3) ?
O11 Sr1 O1 . 142.46(3) ?
O5 Sr1 O1 . 136.17(3) ?
O8 Sr1 O4 . 160.45(3) ?
O9 Sr1 O4 . 111.64(3) ?
O10 Sr1 O4 . 87.33(3) ?
O11 Sr1 O4 . 75.27(3) ?
O5 Sr1 O4 . 69.72(3) ?
O1 Sr1 O4 . 118.22(3) y
O8 Sr1 N2 . 59.48(3) ?
O9 Sr1 N2 . 77.25(3) ?
O10 Sr1 N2 . 120.88(3) ?
O11 Sr1 N2 . 69.00(3) ?
O5 Sr1 N2 . 59.38(3) ?
O1 Sr1 N2 . 119.01(3) y
O4 Sr1 N2 . 120.81(3) y
O8 Sr1 N1 . 127.75(3) ?
O9 Sr1 N1 . 85.89(3) y
O10 Sr1 N1 . 77.18(3) ?
O11 Sr1 N1 . 124.65(3) ?
O5 Sr1 N1 . 107.88(3) y
O1 Sr1 N1 . 59.37(3) ?
O4 Sr1 N1 . 59.06(3) ?
N2 Sr1 N1 . 161.65(3) ?
C1 O1 Sr1 . 125.70(7) ?
H1A O1S H1B . 108.4 ?
H2B O2S H2A . 100.3 ?
H3A O3S H3B . 102.8 ?
C7 O4 Sr1 . 124.53(8) ?
C8 O5 Sr1 . 124.51(8) ?
C14 O8 Sr1 . 126.81(7) ?
Sr1 O9 H9A . 122.7 ?
Sr1 O9 H9B . 131.0 ?
H9A O9 H9B . 104.4 ?
Sr1 O10 H10B . 128.6 ?
Sr1 O10 H10A . 113.2 ?
H10B O10 H10A . 106.2 ?
Sr1 O11 H11B . 112.5 ?
Sr1 O11 H11A . 117.0 ?
H11B O11 H11A . 108.8 ?
C2 N1 C6 . 118.24(10) ?
C2 N1 Sr1 . 120.39(7) ?
C6 N1 Sr1 . 120.81(7) ?
C13 N2 C9 . 118.47(10) ?
C13 N2 Sr1 . 120.70(7) ?
C9 N2 Sr1 . 120.37(8) ?
C19 N3 C17 . 120.93(10) ?
C19 N3 H3C . 122.7 ?
C17 N3 H3C . 116.2 ?
C21 N4 C25 . 120.82(11) ?
C21 N4 H4C . 119.5 ?
C25 N4 H4C . 119.6 ?
O1 C1 O2 . 125.84(11) ?
O1 C1 C2 . 117.22(10) ?
O2 C1 C2 . 116.93(11) ?
N1 C2 C3 . 122.62(10) ?
N1 C2 C1 . 116.49(10) ?
C3 C2 C1 . 120.87(10) ?
C4 C3 C2 . 119.01(10) ?
C4 C3 H3 . 120.5 ?
C2 C3 H3 . 120.5 ?
C3 C4 C5 . 118.61(11) ?
C3 C4 H4 . 120.7 ?
C5 C4 H4 . 120.7 ?
C4 C5 C6 . 118.60(10) ?
C4 C5 H5 . 120.7 ?
C6 C5 H5 . 120.7 ?
N1 C6 C5 . 122.84(10) ?
N1 C6 C7 . 114.85(10) ?
C5 C6 C7 . 122.31(10) ?
O4 C7 O3 . 125.13(11) ?
O4 C7 C6 . 119.40(10) ?
O3 C7 C6 . 115.48(10) ?
O5 C8 O6 . 126.75(13) ?
O5 C8 C9 . 117.22(10) ?
O6 C8 C9 . 116.02(12) ?
N2 C9 C10 . 122.18(12) ?
N2 C9 C8 . 115.40(11) ?
C10 C9 C8 . 122.43(11) ?
C11 C10 C9 . 119.02(12) ?
C11 C10 H10 . 120.5 ?
C9 C10 H10 . 120.5 ?
C10 C11 C12 . 119.34(12) ?
C10 C11 H11 . 120.3 ?
C12 C11 H11 . 120.3 ?
C11 C12 C13 . 117.86(12) ?
C11 C12 H12 . 121.1 ?
C13 C12 H12 . 121.1 ?
N2 C13 C12 . 123.13(11) ?
N2 C13 C14 . 115.44(10) ?
C12 C13 C14 . 121.43(11) ?
O7 C14 O8 . 124.69(11) ?
O7 C14 C13 . 118.75(10) ?
O8 C14 C13 . 116.55(10) ?
C16 C15 C20 . 118.14(10) ?
C16 C15 C15 2_666 120.77(13) ?
C20 C15 C15 2_666 121.09(13) ?
C17 C16 C15 . 119.27(11) ?
C17 C16 H16 . 120.4 ?
C15 C16 H16 . 120.4 ?
N3 C17 C16 . 121.18(11) ?
N3 C17 H17 . 119.4 ?
C16 C17 H17 . 119.4 ?
N3 C19 C20 . 120.96(11) ?
N3 C19 H19 . 119.5 ?
C20 C19 H19 . 119.5 ?
C19 C20 C15 . 119.50(11) ?
C19 C20 H20 . 120.2 ?
C15 C20 H20 . 120.2 ?
N4 C21 C22 . 121.02(13) ?
N4 C21 H21 . 119.5 ?
C22 C21 H21 . 119.5 ?
C21 C22 C23 . 119.67(13) ?
C21 C22 H22 . 120.2 ?
C23 C22 H22 . 120.2 ?
C24 C23 C22 . 117.74(11) ?
C24 C23 C23 2_665 121.00(14) ?
C22 C23 C23 2_665 121.26(15) ?
C25 C24 C23 . 119.94(12) ?
C25 C24 H24 . 120.0 ?
C23 C24 H24 . 120.0 ?
N4 C25 C24 . 120.81(12) ?
N4 C25 H25 . 119.6 ?
C24 C25 H25 . 119.6 ?
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
Sr1 O8 . 2.6199(9) y
Sr1 O9 . 2.6223(10) y
Sr1 O10 . 2.6239(10) y
Sr1 O11 . 2.6580(9) y
Sr1 O5 . 2.6633(10) y
Sr1 O1 . 2.6858(9) y
Sr1 O4 . 2.6970(9) y
Sr1 N2 . 2.7299(10) y
Sr1 N1 . 2.7504(10) y
O1 C1 . 1.2499(15) ?
O1S H1A . 0.9500 ?
O1S H1B . 0.9352 ?
O2 C1 . 1.2591(14) ?
O2S H2B . 0.9500 ?
O2S H2A . 0.9499 ?
O3 C7 . 1.2821(14) ?
O3S H3A . 0.9501 ?
O3S H3B . 0.9500 ?
O4 C7 . 1.2307(15) ?
O5 C8 . 1.2433(17) ?
O6 C8 . 1.2643(15) ?
O7 C14 . 1.2391(14) ?
O8 C14 . 1.2725(14) ?
O9 H9A . 0.9500 ?
O9 H9B . 0.9501 ?
O10 H10B . 0.9500 ?
O10 H10A . 0.9501 ?
O11 H11B . 0.9501 ?
O11 H11A . 0.9500 ?
N1 C2 . 1.3358(14) ?
N1 C6 . 1.3390(14) ?
N2 C13 . 1.3386(15) ?
N2 C9 . 1.3391(15) ?
N3 C19 . 1.3353(16) ?
N3 C17 . 1.3401(16) ?
N3 H3C . 0.9500 ?
N4 C21 . 1.3327(19) ?
N4 C25 . 1.3382(17) ?
N4 H4C . 0.9500 ?
C1 C2 . 1.5153(16) ?
C2 C3 . 1.3907(16) ?
C3 C4 . 1.3870(17) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.3888(17) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3920(16) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.5143(15) ?
C8 C9 . 1.5230(18) ?
C9 C10 . 1.3911(18) ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.3874(19) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.3952(16) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.5105(16) ?
C15 C16 . 1.3988(17) ?
C15 C20 . 1.4012(16) ?
C15 C15 2_666 1.484(2) ?
C16 C17 . 1.3807(16) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C19 C20 . 1.3816(16) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.3835(19) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.3973(18) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.3910(18) ?
C23 C23 2_665 1.493(2) ?
C24 C25 . 1.3827(17) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
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
O1S H1A O3S 1_565 0.95 1.90 2.8462(17) 175.3
O1S H1B O6 . 0.94 1.81 2.7370(16) 173.0
O2S H2B O6 . 0.95 1.79 2.7358(16) 171.9
O2S H2A O3S 1_465 0.95 1.83 2.7800(15) 178.0
O3S H3A O3 2_656 0.95 1.79 2.7216(14) 166.3
O3S H3B O2 . 0.95 1.75 2.7016(15) 174.6
O9 H9B O2S 1_655 0.95 1.85 2.8043(15) 177.2
O10 H10B O1S 1_545 0.95 1.85 2.8008(15) 174.2
O10 H10A O2 1_455 0.95 1.84 2.7864(14) 173.5
O11 H11B O7 2 0.95 1.74 2.6773(13) 170.8
O11 H11A O1 1_455 0.95 1.91 2.8013(13) 155.5
O11 H11A O2 1_455 0.95 2.63 3.4752(14) 147.9
N3 H3C O3 1_655 0.95 1.60 2.5500(13) 174.6
N4 H4C O8 1_565 0.95 1.67 2.6081(13) 171.0
N4 H4C O7 1_565 0.95 2.57 3.1285(15) 117.8
C16 H16 O5 2_666 0.93 2.31 3.2097(16) 162
C19 H19 O9 1_555 0.93 2.49 3.2130(17) 135
C20 H20 O5 1_555 0.93 2.51 3.4087(16) 162
C21 H21 O1 1_565 0.93 2.58 3.2867(18) 133
C22 H22 O2S 1_655 0.93 2.57 3.4867(19) 167
C24 H24 O2S 2_565 0.93 2.39 3.2888(18) 164
C25 H25 O7 1_565 0.93 2.37 3.0280(17) 127
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_4
_geom_torsion
O8 Sr1 O1 C1 . . -163.64(10)
O9 Sr1 O1 C1 . . 100.68(10)
O10 Sr1 O1 C1 . . -81.53(10)
O11 Sr1 O1 C1 . . -106.00(10)
O5 Sr1 O1 C1 . . 86.46(10)
O4 Sr1 O1 C1 . . -3.02(11)
N2 Sr1 O1 C1 . . 161.19(9)
N1 Sr1 O1 C1 . . 2.29(9)
O8 Sr1 O4 C7 . . 125.26(11)
O9 Sr1 O4 C7 . . -62.04(11)
O10 Sr1 O4 C7 . . 85.47(11)
O11 Sr1 O4 C7 . . 156.28(11)
O5 Sr1 O4 C7 . . -118.26(11)
O1 Sr1 O4 C7 . . 14.16(12)
N2 Sr1 O4 C7 . . -149.76(10)
N1 Sr1 O4 C7 . . 8.83(10)
O8 Sr1 O5 C8 . . 28.13(12)
O9 Sr1 O5 C8 . . 103.72(11)
O10 Sr1 O5 C8 . . -83.98(12)
O11 Sr1 O5 C8 . . -54.48(11)
O1 Sr1 O5 C8 . . 117.86(10)
O4 Sr1 O5 C8 . . -132.08(11)
N2 Sr1 O5 C8 . . 16.49(10)
N1 Sr1 O5 C8 . . -178.05(10)
O9 Sr1 O8 C14 . . -84.81(10)
O10 Sr1 O8 C14 . . 129.27(10)
O11 Sr1 O8 C14 . . 58.49(10)
O5 Sr1 O8 C14 . . -19.93(11)
O1 Sr1 O8 C14 . . -152.51(10)
O4 Sr1 O8 C14 . . 88.40(13)
N2 Sr1 O8 C14 . . -8.31(9)
N1 Sr1 O8 C14 . . -167.86(9)
O8 Sr1 N1 C2 . . 20.85(10)
O9 Sr1 N1 C2 . . -63.12(9)
O10 Sr1 N1 C2 . . 83.95(9)
O11 Sr1 N1 C2 . . 139.34(8)
O5 Sr1 N1 C2 . . -129.58(8)
O1 Sr1 N1 C2 . . 4.04(8)
O4 Sr1 N1 C2 . . 178.58(10)
N2 Sr1 N1 C2 . . -86.25(12)
O8 Sr1 N1 C6 . . -167.81(8)
O9 Sr1 N1 C6 . . 108.22(9)
O10 Sr1 N1 C6 . . -104.72(9)
O11 Sr1 N1 C6 . . -49.32(9)
O5 Sr1 N1 C6 . . 41.75(9)
O1 Sr1 N1 C6 . . 175.37(10)
O4 Sr1 N1 C6 . . -10.08(8)
N2 Sr1 N1 C6 . . 85.09(12)
O8 Sr1 N2 C13 . . 8.61(8)
O9 Sr1 N2 C13 . . 103.60(9)
O10 Sr1 N2 C13 . . -41.56(9)
O11 Sr1 N2 C13 . . -91.73(9)
O5 Sr1 N2 C13 . . 176.66(10)
O1 Sr1 N2 C13 . . 47.58(9)
O4 Sr1 N2 C13 . . -148.63(8)
N1 Sr1 N2 C13 . . 127.28(10)
O8 Sr1 N2 C9 . . -179.30(10)
O9 Sr1 N2 C9 . . -84.30(9)
O10 Sr1 N2 C9 . . 130.54(8)
O11 Sr1 N2 C9 . . 80.37(9)
O5 Sr1 N2 C9 . . -11.25(8)
O1 Sr1 N2 C9 . . -140.32(8)
O4 Sr1 N2 C9 . . 23.47(10)
N1 Sr1 N2 C9 . . -60.62(14)
Sr1 O1 C1 O2 . . 173.40(9)
Sr1 O1 C1 C2 . . -7.47(15)
C6 N1 C2 C3 . . -2.12(17)
Sr1 N1 C2 C3 . . 169.43(9)
C6 N1 C2 C1 . . 179.50(10)
Sr1 N1 C2 C1 . . -8.94(13)
O1 C1 C2 N1 . . 10.68(16)
O2 C1 C2 N1 . . -170.11(11)
O1 C1 C2 C3 . . -167.72(11)
O2 C1 C2 C3 . . 11.49(17)
N1 C2 C3 C4 . . -0.27(19)
C1 C2 C3 C4 . . 178.03(11)
C2 C3 C4 C5 . . 1.79(19)
C3 C4 C5 C6 . . -0.94(19)
C2 N1 C6 C5 . . 3.04(17)
Sr1 N1 C6 C5 . . -168.47(9)
C2 N1 C6 C7 . . -177.30(10)
Sr1 N1 C6 C7 . . 11.18(13)
C4 C5 C6 N1 . . -1.53(18)
C4 C5 C6 C7 . . 178.85(11)
Sr1 O4 C7 O3 . . 172.81(9)
Sr1 O4 C7 C6 . . -7.15(16)
N1 C6 C7 O4 . . -2.99(16)
C5 C6 C7 O4 . . 176.66(12)
N1 C6 C7 O3 . . 177.05(10)
C5 C6 C7 O3 . . -3.29(17)
Sr1 O5 C8 O6 . . 160.40(11)
Sr1 O5 C8 C9 . . -19.52(16)
C13 N2 C9 C10 . . -0.18(18)
Sr1 N2 C9 C10 . . -172.45(9)
C13 N2 C9 C8 . . 179.89(10)
Sr1 N2 C9 C8 . . 7.62(13)
O5 C8 C9 N2 . . 7.03(17)
O6 C8 C9 N2 . . -172.89(11)
O5 C8 C9 C10 . . -172.90(12)
O6 C8 C9 C10 . . 7.17(18)
N2 C9 C10 C11 . . 0.7(2)
C8 C9 C10 C11 . . -179.34(12)
C9 C10 C11 C12 . . -0.3(2)
C10 C11 C12 C13 . . -0.60(19)
C9 N2 C13 C12 . . -0.81(17)
Sr1 N2 C13 C12 . . 171.43(9)
C9 N2 C13 C14 . . 178.74(10)
Sr1 N2 C13 C14 . . -9.02(13)
C11 C12 C13 N2 . . 1.20(18)
C11 C12 C13 C14 . . -178.32(11)
Sr1 O8 C14 O7 . . -173.87(9)
Sr1 O8 C14 C13 . . 7.26(15)
N2 C13 C14 O7 . . -177.24(11)
C12 C13 C14 O7 . . 2.32(18)
N2 C13 C14 O8 . . 1.70(16)
C12 C13 C14 O8 . . -178.75(11)
C20 C15 C16 C17 . . -1.47(18)
C15 C15 C16 C17 2_666 . 178.44(14)
C19 N3 C17 C16 . . -0.5(2)
C15 C16 C17 N3 . . 1.3(2)
C17 N3 C19 C20 . . -0.18(19)
N3 C19 C20 C15 . . -0.01(19)
C16 C15 C20 C19 . . 0.83(18)
C15 C15 C20 C19 2_666 . -179.07(13)
C25 N4 C21 C22 . . -0.8(2)
N4 C21 C22 C23 . . 0.5(3)
C21 C22 C23 C24 . . 0.0(2)
C21 C22 C23 C23 . 2_665 179.49(17)
C22 C23 C24 C25 . . -0.2(2)
C23 C23 C24 C25 2_665 . -179.68(14)
C21 N4 C25 C24 . . 0.6(2)
C23 C24 C25 N4 . . -0.1(2)
