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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/31/8103104.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_8103104
loop_
_publ_author_name
'Wenyan Bi'
'Li Guanghua'
'Qing Xue'
'Yu Huo'
'Gaopeng Wang'
_publ_section_title
;
 Crystal structure of bis(4,4'-bipyridinium) bis(imidazolium)
 hexanitratostrontium(II) bis(imidazolate) --- imidazole --- water
 (1:2:1), [C10H10N2]2[C3H5N2]2[Sr(NO3)6][C3H3N2]2 · 2C3H4N2
 · H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety
;
N6 O18 Sr, 2(C10 H10 N2), 2(C3 H5 N2), 2(C3 H4 N2), 2(C3 H3 N2), (H2 O)
;
_chemical_formula_sum            'C38 H46 N22 O19 Sr'
_chemical_formula_weight         1202.59
_chemical_name_systematic
;
N6O18Sr.2(C10H10N2).2(C3H5N2).2(C3H4N2).2(C3H3N2).(H2O)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.267(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9570(14)
_cell_length_b                   13.055(2)
_cell_length_c                   23.670(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.56
_cell_volume                     2596.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16442
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4608
_reflns_number_total             6247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3301.cff
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               8103104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.5000 0.85618(2) 0.2500 0.03165(10) Uani 1 2 d S
O2 O 0.4975(2) 0.99198(14) 0.16039(8) 0.0541(5) Uani 1 1 d .
O4 O 0.2201(2) 0.84738(13) 0.15651(8) 0.0497(4) Uani 1 1 d .
O7 O 0.74110(19) 0.81546(13) 0.21165(7) 0.0407(4) Uani 1 1 d .
O1 O 0.6660(2) 1.03468(17) 0.24528(9) 0.0601(5) Uani 1 1 d .
O3 O 0.6174(3) 1.13586(15) 0.16873(11) 0.0762(7) Uani 1 1 d .
O8 O 0.6921(3) 0.67682(16) 0.24942(9) 0.0651(6) Uani 1 1 d .
O5 O 0.4099(2) 0.76494(15) 0.14164(9) 0.0576(5) Uani 1 1 d .
O6 O 0.1806(3) 0.77361(19) 0.07157(9) 0.0800(7) Uani 1 1 d .
O9 O 0.8459(3) 0.67545(18) 0.19652(11) 0.0777(7) Uani 1 1 d .
N1 N 0.5952(2) 1.05560(16) 0.19150(10) 0.0397(5) Uani 1 1 d .
N3 N 0.7625(2) 0.72069(17) 0.21959(9) 0.0432(5) Uani 1 1 d .
N2 N 0.2699(3) 0.79520(16) 0.12273(9) 0.0456(5) Uani 1 1 d .
N5 N 1.1000(3) 0.46332(19) 0.12654(10) 0.0535(6) Uani 1 1 d .
H5A H 1.1850 0.4514 0.1568 0.064 Uiso 1 1 calc R
N4 N 0.4047(3) 0.5577(2) -0.12244(10) 0.0579(6) Uani 1 1 d .
H4A H 0.3193 0.5689 -0.1526 0.070 Uiso 1 1 calc R
C3 C 0.6796(3) 0.52054(19) -0.02393(11) 0.0409(6) Uani 1 1 d .
C6 C 0.8254(3) 0.50061(18) 0.02880(11) 0.0406(6) Uani 1 1 d .
C1 C 0.4814(4) 0.6318(2) -0.08707(16) 0.0697(9) Uani 1 1 d .
H1 H 0.4421 0.6981 -0.0957 0.084 Uiso 1 1 calc R
C10 C 0.8975(3) 0.4064(2) 0.03875(13) 0.0567(7) Uani 1 1 d .
H10 H 0.8547 0.3528 0.0122 0.068 Uiso 1 1 calc R
C8 C 1.0340(3) 0.5541(2) 0.11765(13) 0.0572(7) Uani 1 1 d .
H8 H 1.0813 0.6064 0.1446 0.069 Uiso 1 1 calc R
C7 C 0.8976(3) 0.5751(2) 0.07005(13) 0.0569(7) Uani 1 1 d .
H7 H 0.8538 0.6404 0.0657 0.068 Uiso 1 1 calc R
C4 C 0.5999(3) 0.4441(2) -0.06191(13) 0.0561(7) Uani 1 1 d .
H4 H 0.6376 0.3772 -0.0554 0.067 Uiso 1 1 calc R
C9 C 1.0317(4) 0.3911(2) 0.08749(15) 0.0658(9) Uani 1 1 d .
H9 H 1.0774 0.3262 0.0934 0.079 Uiso 1 1 calc R
C2 C 0.6162(4) 0.6170(2) -0.03814(15) 0.0657(9) Uani 1 1 d .
H2 H 0.6654 0.6725 -0.0143 0.079 Uiso 1 1 calc R
C5 C 0.4646(3) 0.4659(2) -0.10956(13) 0.0636(8) Uani 1 1 d .
H5 H 0.4121 0.4121 -0.1342 0.076 Uiso 1 1 calc R
C11 C 0.5000 0.4694(3) 0.2500 0.0492(9) Uani 1 2 d S
H11 H 0.5000 0.5406 0.2500 0.059 Uiso 1 2 calc SR
C12 C 0.4276(4) 0.3125(3) 0.22934(16) 0.0692(9) Uani 1 1 d .
H12 H 0.3676 0.2550 0.2124 0.083 Uiso 1 1 calc R
N6 N 0.3830(3) 0.41130(19) 0.21624(10) 0.0518(6) Uani 1 1 d .
N10 N 1.0589(3) 0.10770(18) 0.06316(10) 0.0521(6) Uani 1 1 d .
C18 C 0.8796(4) 0.0990(2) 0.10648(16) 0.0651(8) Uani 1 1 d .
H18 H 0.7841 0.1028 0.1137 0.078 Uiso 1 1 calc R
C19 C 1.1256(4) 0.0735(2) 0.11852(14) 0.0598(8) Uani 1 1 d .
H19 H 1.2323 0.0560 0.1363 0.072 Uiso 1 1 calc R
N11 N 1.0188(3) 0.06776(19) 0.14489(11) 0.0640(7) Uani 1 1 d .
H11A H 1.0362 0.0471 0.1811 0.077 Uiso 1 1 calc R
C20 C 0.9031(4) 0.1238(2) 0.05559(15) 0.0576(7) Uani 1 1 d .
H20 H 0.8259 0.1481 0.0207 0.069 Uiso 1 1 calc R
N8 N 0.7804(3) 0.12813(16) 0.51290(10) 0.0494(5) Uani 1 1 d .
H8A H 0.8385 0.1243 0.4907 0.059 Uiso 1 1 calc R
C16 C 0.5748(4) 0.1274(2) 0.54187(15) 0.0634(8) Uani 1 1 d .
H16 H 0.4716 0.1227 0.5422 0.076 Uiso 1 1 calc R
N9 N 0.7077(3) 0.14805(16) 0.58922(10) 0.0552(6) Uani 1 1 d .
H9A H 0.7116 0.1595 0.6255 0.066 Uiso 1 1 calc R
C15 C 0.8304(4) 0.14781(19) 0.57060(13) 0.0517(7) Uani 1 1 d .
H15 H 0.9356 0.1597 0.5947 0.062 Uiso 1 1 calc R
C17 C 0.6210(4) 0.1149(2) 0.49444(13) 0.0564(7) Uani 1 1 d .
H17 H 0.5549 0.0998 0.4554 0.068 Uiso 1 1 calc R
C13 C 0.0000 0.4569(3) 0.2500 0.0475(9) Uani 1 2 d S
H13 H 0.0000 0.5281 0.2500 0.057 Uiso 1 2 calc SR
C14 C 0.0722(4) 0.2996(2) 0.27071(15) 0.0678(9) Uani 1 1 d .
H14 H 0.1323 0.2421 0.2877 0.081 Uiso 1 1 calc R
N7 N 0.1166(3) 0.39885(18) 0.28392(10) 0.0509(5) Uani 1 1 d .
O1W O 1.0000 0.9598(2) 0.2500 0.0520(6) Uani 1 2 d SD
H1W H 1.079(3) 0.921(2) 0.2634(15) 0.078 Uiso 1 1 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Sr1 O7 157.03(7) . 2_655
O7 Sr1 O5 66.29(5) . .
O7 Sr1 O5 103.03(6) 2_655 .
O7 Sr1 O5 103.03(6) . 2_655
O7 Sr1 O5 66.29(5) 2_655 2_655
O5 Sr1 O5 127.35(9) . 2_655
O7 Sr1 O4 110.02(5) . .
O7 Sr1 O4 68.95(5) 2_655 .
O5 Sr1 O4 46.76(6) . .
O5 Sr1 O4 130.35(6) 2_655 .
O7 Sr1 O4 68.95(5) . 2_655
O7 Sr1 O4 110.02(5) 2_655 2_655
O5 Sr1 O4 130.35(6) . 2_655
O5 Sr1 O4 46.76(6) 2_655 2_655
O4 Sr1 O4 175.14(8) . 2_655
O7 Sr1 O2 126.68(5) . 2_655
O7 Sr1 O2 70.04(5) 2_655 2_655
O5 Sr1 O2 159.88(6) . 2_655
O5 Sr1 O2 68.35(6) 2_655 2_655
O4 Sr1 O2 114.43(5) . 2_655
O4 Sr1 O2 68.95(6) 2_655 2_655
O7 Sr1 O2 70.04(5) . .
O7 Sr1 O2 126.68(5) 2_655 .
O5 Sr1 O2 68.35(6) . .
O5 Sr1 O2 159.88(6) 2_655 .
O4 Sr1 O2 68.95(6) . .
O4 Sr1 O2 114.43(5) 2_655 .
O2 Sr1 O2 100.02(8) 2_655 .
O7 Sr1 O1 69.35(6) . .
O7 Sr1 O1 133.29(6) 2_655 .
O5 Sr1 O1 108.69(6) . .
O5 Sr1 O1 114.90(6) 2_655 .
O4 Sr1 O1 110.98(6) . .
O4 Sr1 O1 73.31(5) 2_655 .
O2 Sr1 O1 68.36(6) 2_655 .
O2 Sr1 O1 45.11(5) . .
O7 Sr1 O1 133.29(6) . 2_655
O7 Sr1 O1 69.35(6) 2_655 2_655
O5 Sr1 O1 114.90(6) . 2_655
O5 Sr1 O1 108.69(6) 2_655 2_655
O4 Sr1 O1 73.31(5) . 2_655
O4 Sr1 O1 110.98(6) 2_655 2_655
O2 Sr1 O1 45.11(5) 2_655 2_655
O2 Sr1 O1 68.36(6) . 2_655
O1 Sr1 O1 66.55(8) . 2_655
O7 Sr1 O8 113.00(6) . 2_655
O7 Sr1 O8 44.65(6) 2_655 2_655
O5 Sr1 O8 70.43(6) . 2_655
O5 Sr1 O8 67.73(6) 2_655 2_655
O4 Sr1 O8 65.70(6) . 2_655
O4 Sr1 O8 110.08(6) 2_655 2_655
O2 Sr1 O8 111.16(6) 2_655 2_655
O2 Sr1 O8 132.36(6) . 2_655
O1 Sr1 O8 176.30(6) . 2_655
O1 Sr1 O8 110.38(6) 2_655 2_655
O7 Sr1 O8 44.65(6) . .
O7 Sr1 O8 113.00(6) 2_655 .
O5 Sr1 O8 67.73(6) . .
O5 Sr1 O8 70.43(6) 2_655 .
O4 Sr1 O8 110.08(6) . .
O4 Sr1 O8 65.70(6) 2_655 .
O2 Sr1 O8 132.36(6) 2_655 .
O2 Sr1 O8 111.16(6) . .
O1 Sr1 O8 110.38(6) . .
O1 Sr1 O8 176.30(6) 2_655 .
O8 Sr1 O8 72.77(8) 2_655 .
N1 O2 Sr1 99.05(14) . .
N2 O4 Sr1 96.40(14) . .
N3 O7 Sr1 104.18(14) . .
N1 O1 Sr1 97.77(15) . .
N3 O8 Sr1 92.83(15) . .
N2 O5 Sr1 97.76(14) . .
O3 N1 O1 122.4(2) . .
O3 N1 O2 119.9(2) . .
O1 N1 O2 117.7(2) . .
O3 N1 Sr1 173.69(17) . .
O1 N1 Sr1 59.65(13) . .
O2 N1 Sr1 58.35(12) . .
O9 N3 O8 122.9(2) . .
O9 N3 O7 119.7(2) . .
O8 N3 O7 117.3(2) . .
O9 N3 Sr1 167.13(17) . .
O8 N3 Sr1 64.56(14) . .
O7 N3 Sr1 53.58(11) . .
O6 N2 O5 120.9(2) . .
O6 N2 O4 120.1(2) . .
O5 N2 O4 119.0(2) . .
O6 N2 Sr1 177.97(19) . .
O5 N2 Sr1 58.93(12) . .
O4 N2 Sr1 60.14(12) . .
C8 N5 C9 117.6(2) . .
C8 N5 H5A 121.2 . .
C9 N5 H5A 121.2 . .
C1 N4 C5 116.6(2) . .
C1 N4 H4A 121.7 . .
C5 N4 H4A 121.7 . .
C4 C3 C2 115.5(2) . .
C4 C3 C6 122.2(2) . .
C2 C3 C6 122.3(2) . .
C7 C6 C10 115.8(2) . .
C7 C6 C3 122.4(2) . .
C10 C6 C3 121.8(2) . .
N4 C1 C2 123.5(3) . .
N4 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C9 C10 C6 120.1(3) . .
C9 C10 H10 119.9 . .
C6 C10 H10 119.9 . .
N5 C8 C7 122.4(3) . .
N5 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C6 C7 C8 120.7(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N5 C9 C10 123.3(3) . .
N5 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
N4 C5 C4 123.9(3) . .
N4 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N6 C11 N6 109.6(4) . 2_655
N6 C11 H11 125.2 . .
N6 C11 H11 125.2 2_655 .
C12 C12 N6 107.74(16) 2_655 .
C12 C12 H12 126.1 2_655 .
N6 C12 H12 126.1 . .
C11 N6 C12 107.4(3) . .
C19 N10 C20 105.9(2) . .
N11 C18 C20 106.8(3) . .
N11 C18 H18 126.6 . .
C20 C18 H18 126.6 . .
N11 C19 N10 109.8(3) . .
N11 C19 H19 125.1 . .
N10 C19 H19 125.1 . .
C19 N11 C18 108.8(3) . .
C19 N11 H11A 125.6 . .
C18 N11 H11A 125.6 . .
C18 C20 N10 108.6(3) . .
C18 C20 H20 125.7 . .
N10 C20 H20 125.7 . .
C15 N8 C17 107.7(2) . .
C15 N8 H8A 126.1 . .
C17 N8 H8A 126.1 . .
C17 C16 N9 106.4(3) . .
C17 C16 H16 126.8 . .
N9 C16 H16 126.8 . .
C15 N9 C16 108.6(2) . .
C15 N9 H9A 125.7 . .
C16 N9 H9A 125.7 . .
N8 C15 N9 109.0(3) . .
N8 C15 H15 125.5 . .
N9 C15 H15 125.5 . .
C16 C17 N8 108.2(3) . .
C16 C17 H17 125.9 . .
N8 C17 H17 125.9 . .
N7 C13 N7 109.6(3) 2 .
N7 C13 H13 125.2 2 .
N7 C13 H13 125.2 . .
C14 C14 N7 107.64(15) 2 .
C14 C14 H14 126.2 2 .
N7 C14 H14 126.2 . .
C13 N7 C14 107.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O7 2.6698(16) .
Sr1 O7 2.6698(16) 2_655
Sr1 O5 2.6861(18) .
Sr1 O5 2.6861(18) 2_655
Sr1 O4 2.7117(18) .
Sr1 O4 2.7117(18) 2_655
Sr1 O2 2.7585(19) 2_655
Sr1 O2 2.7585(19) .
Sr1 O1 2.787(2) .
Sr1 O1 2.787(2) 2_655
Sr1 O8 2.909(2) 2_655
Sr1 O8 2.909(2) .
O2 N1 1.246(3) .
O4 N2 1.245(3) .
O7 N3 1.256(3) .
O1 N1 1.240(3) .
O3 N1 1.226(3) .
O8 N3 1.238(3) .
O5 N2 1.241(3) .
O6 N2 1.231(3) .
O9 N3 1.219(3) .
N5 C8 1.309(4) .
N5 C9 1.314(4) .
N5 H5A 0.8600 .
N4 C1 1.307(4) .
N4 C5 1.305(4) .
N4 H4A 0.8600 .
C3 C4 1.367(3) .
C3 C2 1.374(4) .
C3 C6 1.484(3) .
C6 C7 1.371(3) .
C6 C10 1.371(4) .
C1 C2 1.367(4) .
C1 H1 0.9300 .
C10 C9 1.362(4) .
C10 H10 0.9300 .
C8 C7 1.372(4) .
C8 H8 0.9300 .
C7 H7 0.9300 .
C4 C5 1.369(4) .
C4 H4 0.9300 .
C9 H9 0.9300 .
C2 H2 0.9300 .
C5 H5 0.9300 .
C11 N6 1.316(3) .
C11 N6 1.316(3) 2_655
C11 H11 0.9300 .
C12 C12 1.326(6) 2_655
C12 N6 1.354(4) .
C12 H12 0.9300 .
N10 C19 1.316(4) .
N10 C20 1.361(4) .
C18 N11 1.327(4) .
C18 C20 1.332(4) .
C18 H18 0.9300 .
C19 N11 1.313(4) .
C19 H19 0.9300 .
N11 H11A 0.8600 .
C20 H20 0.9300 .
N8 C15 1.307(4) .
N8 C17 1.351(4) .
N8 H8A 0.8600 .
C16 C17 1.334(4) .
C16 N9 1.349(4) .
C16 H16 0.9300 .
N9 C15 1.318(4) .
N9 H9A 0.8600 .
C15 H15 0.9300 .
C17 H17 0.9300 .
C13 N7 1.315(3) 2
C13 N7 1.315(3) .
C13 H13 0.9300 .
C14 C14 1.325(6) 2
C14 N7 1.359(4) .
C14 H14 0.9300 .
O1W H1W 0.841(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A N6 0.86 1.92 2.769(3) 171.3 1_655
N4 H4A N7 0.86 1.96 2.817(3) 174.5 4_565
N11 H11A O1W 0.86 2.10 2.915(3) 156.7 1_545
N8 H8A N10 0.86 1.82 2.679(3) 172.9 2_755
N9 H9A O7 0.86 1.99 2.848(3) 175.0 4_566
O1W H1W O7 0.841(10) 2.042(11) 2.880(3) 174(3) 2_755
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
O7 Sr1 O2 N1 -83.94(13) .
O7 Sr1 O2 N1 114.09(13) 2_655
O5 Sr1 O2 N1 -155.51(15) .
O5 Sr1 O2 N1 -11.0(3) 2_655
O4 Sr1 O2 N1 154.05(14) .
O4 Sr1 O2 N1 -29.73(15) 2_655
O2 Sr1 O2 N1 41.59(11) 2_655
O1 Sr1 O2 N1 -3.60(12) .
O1 Sr1 O2 N1 74.33(14) 2_655
O8 Sr1 O2 N1 172.68(12) 2_655
O8 Sr1 O2 N1 -101.73(14) .
O7 Sr1 O4 N2 19.96(15) .
O7 Sr1 O4 N2 -135.51(14) 2_655
O5 Sr1 O4 N2 -1.59(13) .
O5 Sr1 O4 N2 -108.68(14) 2_655
O4 Sr1 O4 N2 -56.88(13) 2_655
O2 Sr1 O4 N2 169.71(13) 2_655
O2 Sr1 O4 N2 77.99(14) .
O1 Sr1 O4 N2 94.76(14) .
O1 Sr1 O4 N2 150.70(15) 2_655
O8 Sr1 O4 N2 -87.00(14) 2_655
O8 Sr1 O4 N2 -27.74(15) .
O7 Sr1 O7 N3 -9.83(12) 2_655
O5 Sr1 O7 N3 -75.94(14) .
O5 Sr1 O7 N3 49.40(14) 2_655
O4 Sr1 O7 N3 -92.94(14) .
O4 Sr1 O7 N3 81.99(13) 2_655
O2 Sr1 O7 N3 121.96(13) 2_655
O2 Sr1 O7 N3 -150.32(14) .
O1 Sr1 O7 N3 161.40(14) .
O1 Sr1 O7 N3 -178.53(12) 2_655
O8 Sr1 O7 N3 -21.67(15) 2_655
O8 Sr1 O7 N3 5.76(12) .
O7 Sr1 O1 N1 85.58(14) .
O7 Sr1 O1 N1 -99.10(15) 2_655
O5 Sr1 O1 N1 31.12(15) .
O5 Sr1 O1 N1 -179.21(13) 2_655
O4 Sr1 O1 N1 -18.73(15) .
O4 Sr1 O1 N1 158.86(15) 2_655
O2 Sr1 O1 N1 -127.66(15) 2_655
O2 Sr1 O1 N1 3.60(12) .
O1 Sr1 O1 N1 -78.62(14) 2_655
O8 Sr1 O1 N1 -44.5(10) 2_655
O8 Sr1 O1 N1 103.59(14) .
O7 Sr1 O8 N3 -5.67(12) .
O7 Sr1 O8 N3 167.79(13) 2_655
O5 Sr1 O8 N3 72.57(14) .
O5 Sr1 O8 N3 -140.13(15) 2_655
O4 Sr1 O8 N3 92.88(14) .
O4 Sr1 O8 N3 -89.72(14) 2_655
O2 Sr1 O8 N3 -108.80(14) 2_655
O2 Sr1 O8 N3 18.45(15) .
O1 Sr1 O8 N3 -29.98(15) .
O1 Sr1 O8 N3 -63.3(9) 2_655
O8 Sr1 O8 N3 147.98(17) 2_655
O7 Sr1 O5 N2 -156.25(17) .
O7 Sr1 O5 N2 45.23(16) 2_655
O5 Sr1 O5 N2 115.20(16) 2_655
O4 Sr1 O5 N2 1.60(13) .
O4 Sr1 O5 N2 176.36(13) 2_655
O2 Sr1 O5 N2 -22.0(3) 2_655
O2 Sr1 O5 N2 -79.36(15) .
O1 Sr1 O5 N2 -99.98(15) .
O1 Sr1 O5 N2 -27.81(17) 2_655
O8 Sr1 O5 N2 76.22(15) 2_655
O8 Sr1 O5 N2 155.03(17) .
Sr1 O1 N1 O3 173.0(2) .
Sr1 O1 N1 O2 -6.4(2) .
Sr1 O2 N1 O3 -172.96(19) .
Sr1 O2 N1 O1 6.5(2) .
O7 Sr1 N1 O3 163.0(17) .
O7 Sr1 N1 O3 -8.9(17) 2_655
O5 Sr1 N1 O3 98.1(17) .
O5 Sr1 N1 O3 -110.1(17) 2_655
O4 Sr1 N1 O3 51.3(17) .
O4 Sr1 N1 O3 -131.5(17) 2_655
O2 Sr1 N1 O3 -63.4(17) 2_655
O2 Sr1 N1 O3 75.4(17) .
O1 Sr1 N1 O3 -111.2(17) .
O1 Sr1 N1 O3 -20.3(17) 2_655
O8 Sr1 N1 O3 62.7(17) 2_655
O8 Sr1 N1 O3 163.2(17) .
O7 Sr1 N1 O1 -85.78(14) .
O7 Sr1 N1 O1 102.32(15) 2_655
O5 Sr1 N1 O1 -150.68(14) .
O5 Sr1 N1 O1 1.06(18) 2_655
O4 Sr1 N1 O1 162.55(14) .
O4 Sr1 N1 O1 -20.27(14) 2_655
O2 Sr1 N1 O1 47.85(14) 2_655
O2 Sr1 N1 O1 -173.3(2) .
O1 Sr1 N1 O1 90.91(15) 2_655
O8 Sr1 N1 O1 173.94(14) 2_655
O8 Sr1 N1 O1 -85.63(15) .
O7 Sr1 N1 O2 87.57(14) .
O7 Sr1 N1 O2 -84.33(15) 2_655
O5 Sr1 N1 O2 22.66(14) .
O5 Sr1 N1 O2 174.41(13) 2_655
O4 Sr1 N1 O2 -24.10(14) .
O4 Sr1 N1 O2 153.08(14) 2_655
O2 Sr1 N1 O2 -138.80(12) 2_655
O1 Sr1 N1 O2 173.3(2) .
O1 Sr1 N1 O2 -95.74(14) 2_655
O8 Sr1 N1 O2 -12.7(2) 2_655
O8 Sr1 N1 O2 87.72(14) .
Sr1 O8 N3 O9 -168.0(2) .
Sr1 O8 N3 O7 9.6(2) .
Sr1 O7 N3 O9 166.88(18) .
Sr1 O7 N3 O8 -10.7(2) .
O7 Sr1 N3 O9 -62.3(8) .
O7 Sr1 N3 O9 112.3(8) 2_655
O5 Sr1 N3 O9 31.2(8) .
O5 Sr1 N3 O9 165.4(8) 2_655
O4 Sr1 N3 O9 32.9(8) .
O4 Sr1 N3 O9 -151.3(8) 2_655
O2 Sr1 N3 O9 -138.5(8) 2_655
O2 Sr1 N3 O9 -34.6(8) .
O1 Sr1 N3 O9 -79.7(8) .
O1 Sr1 N3 O9 -59.7(9) 2_655
O8 Sr1 N3 O9 97.8(8) 2_655
O8 Sr1 N3 O9 128.3(9) .
O7 Sr1 N3 O8 169.4(2) .
O7 Sr1 N3 O8 -15.97(17) 2_655
O5 Sr1 N3 O8 -97.11(15) .
O5 Sr1 N3 O8 37.17(14) 2_655
O4 Sr1 N3 O8 -95.39(14) .
O4 Sr1 N3 O8 80.41(14) 2_655
O2 Sr1 N3 O8 93.20(15) 2_655
O2 Sr1 N3 O8 -162.83(14) .
O1 Sr1 N3 O8 152.07(14) .
O1 Sr1 N3 O8 172.01(14) 2_655
O8 Sr1 N3 O8 -30.45(17) 2_655
O7 Sr1 N3 O7 174.60(7) 2_655
O5 Sr1 N3 O7 93.45(14) .
O5 Sr1 N3 O7 -132.26(14) 2_655
O4 Sr1 N3 O7 95.18(14) .
O4 Sr1 N3 O7 -89.03(14) 2_655
O2 Sr1 N3 O7 -76.23(15) 2_655
O2 Sr1 N3 O7 27.73(13) .
O1 Sr1 N3 O7 -17.36(14) .
O1 Sr1 N3 O7 2.6(2) 2_655
O8 Sr1 N3 O7 160.11(14) 2_655
O8 Sr1 N3 O7 -169.4(2) .
Sr1 O5 N2 O6 177.6(2) .
Sr1 O5 N2 O4 -2.9(2) .
Sr1 O4 N2 O6 -177.7(2) .
Sr1 O4 N2 O5 2.9(2) .
O7 Sr1 N2 O6 -63(6) .
O7 Sr1 N2 O6 139(6) 2_655
O5 Sr1 N2 O6 -85(6) .
O5 Sr1 N2 O6 -169(5) 2_655
O4 Sr1 N2 O6 98(6) .
O4 Sr1 N2 O6 -91(6) 2_655
O2 Sr1 N2 O6 84(6) 2_655
O2 Sr1 N2 O6 6(6) .
O1 Sr1 N2 O6 4(6) .
O1 Sr1 N2 O6 70(6) 2_655
O8 Sr1 N2 O6 -180(100) 2_655
O8 Sr1 N2 O6 -108(6) .
O7 Sr1 N2 O5 21.65(15) .
O7 Sr1 N2 O5 -136.12(16) 2_655
O5 Sr1 N2 O5 -84.4(2) 2_655
O4 Sr1 N2 O5 -177.1(2) .
O4 Sr1 N2 O5 -6.2(2) 2_655
O2 Sr1 N2 O5 169.02(14) 2_655
O2 Sr1 N2 O5 90.72(16) .
O1 Sr1 N2 O5 88.53(16) .
O1 Sr1 N2 O5 154.90(15) 2_655
O8 Sr1 N2 O5 -94.60(16) 2_655
O8 Sr1 N2 O5 -23.00(16) .
O7 Sr1 N2 O4 -161.28(14) .
O7 Sr1 N2 O4 40.95(14) 2_655
O5 Sr1 N2 O4 177.1(2) .
O5 Sr1 N2 O4 92.69(15) 2_655
O4 Sr1 N2 O4 170.83(14) 2_655
O2 Sr1 N2 O4 -13.91(17) 2_655
O2 Sr1 N2 O4 -92.21(14) .
O1 Sr1 N2 O4 -94.40(14) .
O1 Sr1 N2 O4 -28.03(14) 2_655
O8 Sr1 N2 O4 82.48(14) 2_655
O8 Sr1 N2 O4 154.07(14) .
C4 C3 C6 C7 -174.0(3) .
C2 C3 C6 C7 6.5(4) .
C4 C3 C6 C10 6.9(4) .
C2 C3 C6 C10 -172.6(3) .
C5 N4 C1 C2 -1.0(5) .
C7 C6 C10 C9 0.5(4) .
C3 C6 C10 C9 179.7(3) .
C9 N5 C8 C7 0.7(5) .
C10 C6 C7 C8 0.3(4) .
C3 C6 C7 C8 -178.8(3) .
N5 C8 C7 C6 -0.9(5) .
C2 C3 C4 C5 -1.3(4) .
C6 C3 C4 C5 179.1(3) .
C8 N5 C9 C10 0.2(5) .
C6 C10 C9 N5 -0.8(5) .
N4 C1 C2 C3 0.6(6) .
C4 C3 C2 C1 0.6(5) .
C6 C3 C2 C1 -179.8(3) .
C1 N4 C5 C4 0.2(5) .
C3 C4 C5 N4 1.0(5) .
N6 C11 N6 C12 0.22(17) 2_655
C12 C12 N6 C11 -0.6(4) 2_655
C20 N10 C19 N11 0.2(3) .
N10 C19 N11 C18 -0.3(4) .
C20 C18 N11 C19 0.2(4) .
N11 C18 C20 N10 -0.2(4) .
C19 N10 C20 C18 0.0(3) .
C17 C16 N9 C15 -0.1(3) .
C17 N8 C15 N9 -0.3(3) .
C16 N9 C15 N8 0.3(3) .
N9 C16 C17 N8 -0.1(4) .
C15 N8 C17 C16 0.3(3) .
N7 C13 N7 C14 0.28(17) 2
C14 C14 N7 C13 -0.7(4) 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207420
