#------------------------------------------------------------------------------
#$Date: 2025-06-26 03:31:34 +0100 (Thu, 26 Jun 2025) $
#$Revision: 300209 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023520.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_2023520
loop_
_publ_author_name
'Marimuthu, Sathish'
'Balakrishnan, Thangavelu'
'Percino, M. Judith'
'Venkatesan, Perumal'
_publ_section_title
;
Synthesis and crystal structure of catena-poly[[bis(nitrato-\k2
O,O′)strontium(II)]-di-\m-L-histidine-\k3 O,O′:O;\k2
O:O′]
;
_journal_coeditor_code HB8141
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004694
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Sr (N1 O3)2 (C6 H9 N3 O2)2]'
_chemical_formula_moiety 'C12 H18 N8 O10 Sr'
_chemical_formula_sum 'C12 H18 N8 O10 Sr'
_chemical_formula_weight 521.96
_chemical_name_systematic
catena-Poly[[bis(nitrato-\k^2^O,O')strontium(II)]-di-\m-L-histidine-\k^3^O,O':O;\k^2^O:O']
_space_group_crystal_system monoclinic
_space_group_IT_number 5
_space_group_name_Hall 'C 2y'
_space_group_name_H-M_alt 'C 1 2 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 105.6950(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 24.9533(7)
_cell_length_b 4.65750(10)
_cell_length_c 8.1543(2)
_cell_measurement_reflns_used 9983
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 27.10
_cell_measurement_theta_min 3.39
_cell_volume 912.36(4)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method '\w and \f scan'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0274
_diffrn_reflns_av_unetI/netI 0.0284
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 9589
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.102
_diffrn_reflns_theta_min 3.392
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 3.032
_exptl_absorpt_correction_T_max 0.7989
_exptl_absorpt_correction_T_min 0.5926
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.900
_exptl_crystal_description plate
_exptl_crystal_F_000 528
_exptl_crystal_size_max 0.197
_exptl_crystal_size_mid 0.113
_exptl_crystal_size_min 0.019
_refine_diff_density_max 0.355
_refine_diff_density_min -0.191
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.037(8)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.130
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 158
_refine_ls_number_reflns 1859
_refine_ls_number_restraints 7
_refine_ls_restrained_S_all 1.129
_refine_ls_R_factor_all 0.0161
_refine_ls_R_factor_gt 0.0161
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0451
_refine_ls_wR_factor_ref 0.0451
_reflns_number_gt 1859
_reflns_number_total 1859
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8141.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2'
_cod_database_code 2023520
_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.
;
_shelx_estimated_absorpt_t_min 0.587
_shelx_estimated_absorpt_t_max 0.945
_shelx_hkl_file
;
-4 0 0 309.17 17.60
6 0 0 305.77 18.00
6 0 0 308.97 17.00
-6 0 0 294.77 17.00
-6 0 0 314.87 17.70
-8 0 0 2276.87 122.69
-8 0 0 2284.77 123.49
-8 0 0 2275.87 123.99
8 0 0 2227.68 123.89
8 0 0 2343.57 122.69
8 0 0 2349.26 123.49
-10 0 0 265.77 17.40
-10 0 0 255.57 15.30
-10 0 0 269.87 16.40
10 0 0 267.47 16.40
10 0 0 265.97 17.00
10 0 0 263.47 15.40
12 0 0 2555.74 147.69
12 0 0 2730.53 146.49
-12 0 0 2749.43 146.49
-12 0 0 2772.62 148.39
-12 0 0 2775.72 148.69
-12 0 0 2641.64 147.59
12 0 0 2908.41 148.49
-14 0 0 97.29 10.10
14 0 0 83.99 8.90
14 0 0 85.99 7.20
-14 0 0 90.39 7.20
14 0 0 86.19 8.60
-14 0 0 91.49 8.20
-14 0 0 95.09 9.50
16 0 0 443.46 27.40
-16 0 0 440.46 28.30
-16 0 0 444.56 27.20
16 0 0 460.55 28.10
16 0 0 439.26 25.50
-16 0 0 429.56 25.50
-18 0 0 289.27 18.70
-18 0 0 296.57 19.90
-18 0 0 295.27 21.30
-18 0 0 295.27 18.20
18 0 0 303.57 20.50
-18 0 0 276.77 21.20
18 0 0 303.57 20.90
20 0 0 52.49 8.50
-20 0 0 53.49 8.90
20 0 0 79.79 16.90
-20 0 0 51.59 9.00
20 0 0 52.89 6.30
20 0 0 45.90 8.30
-20 0 0 51.59 6.20
-20 0 0 48.30 7.00
-20 0 0 51.19 8.10
22 0 0 926.31 55.29
22 0 0 958.10 54.59
-22 0 0 914.71 52.49
-22 0 0 893.41 55.49
-22 0 0 890.61 51.89
-22 0 0 964.20 54.39
22 0 0 964.50 51.79
-22 0 0 873.51 55.69
24 0 0 844.62 54.69
-24 0 0 838.82 48.20
24 0 0 830.42 50.69
24 0 0 856.51 47.70
-24 0 0 859.51 48.70
-24 0 0 852.11 50.69
-24 0 0 813.42 52.19
-24 0 0 866.21 52.19
26 0 0 762.62 46.90
-26 0 0 726.73 43.80
-26 0 0 754.62 46.20
-26 0 0 693.13 47.90
26 0 0 750.92 42.90
26 0 0 828.52 53.89
-26 0 0 767.12 48.30
-28 0 0 145.99 11.90
-28 0 0 134.19 17.80
28 0 0 139.39 21.20
-28 0 0 145.69 15.80
-28 0 0 131.49 17.60
28 0 0 150.88 12.20
28 0 0 133.39 15.90
30 0 0 23.10 14.80
-30 0 0 16.30 9.70
30 0 0 19.70 9.40
30 0 0 36.20 6.70
-30 0 0 27.90 11.40
-30 0 0 24.60 8.90
-1 1 0 602.04 32.30
1 1 0 544.45 31.00
1 1 0 576.34 31.50
-1 1 0 565.74 30.70
-3 -1 0 3759.92 235.58
-3 1 0 4360.26 235.28
3 1 0 4653.23 235.38
3 1 0 4461.55 235.78
3 1 0 4570.44 236.18
-3 1 0 4487.55 236.28
-3 1 0 4625.64 236.38
5 -1 0 3166.48 167.18
-5 -1 0 3134.29 166.78
-5 -1 0 3007.50 167.58
5 -1 0 3160.18 166.88
5 -1 0 3056.59 167.88
5 -1 0 3133.79 168.58
5 -1 0 2925.81 166.98
-5 1 0 3359.46 166.38
-5 1 0 2942.91 166.78
5 1 0 3017.60 167.68
5 1 0 3186.68 166.78
-5 1 0 3117.59 167.88
5 1 0 3237.88 167.58
-5 1 0 3123.89 166.88
-5 1 0 3259.57 167.18
7 -1 0 3561.94 179.68
-7 -1 0 3546.75 181.38
7 -1 0 3192.08 181.58
7 -1 0 3234.88 180.68
-7 -1 0 3438.26 181.58
7 -1 0 3423.56 181.98
7 -1 0 3547.04 180.78
-7 -1 0 3469.65 180.28
7 -1 0 3258.27 180.48
-7 1 0 3424.76 180.78
-7 1 0 3298.47 180.78
7 1 0 3248.38 180.18
-7 1 0 3346.07 180.38
-7 1 0 3353.56 179.88
-7 1 0 3321.57 181.68
-7 1 0 3609.54 182.08
7 1 0 3243.28 181.28
7 1 0 3206.98 181.28
9 -1 0 5593.64 305.57
9 -1 0 5682.93 303.17
9 -1 0 5669.63 304.67
-9 -1 0 5326.37 304.97
9 -1 0 5305.37 303.97
9 -1 0 5418.16 304.47
-9 -1 0 5257.57 303.77
-9 -1 0 6039.20 306.67
-9 1 0 5900.31 305.77
-9 1 0 5647.64 304.57
9 1 0 5774.12 305.37
-9 1 0 6058.29 305.87
-9 1 0 6101.59 304.97
9 1 0 5148.78 305.07
-9 1 0 5896.21 303.57
-9 1 0 5962.00 304.67
9 1 0 6082.09 303.97
-11 -1 0 2554.04 129.99
-11 -1 0 2592.34 131.59
11 -1 0 2477.35 132.49
11 -1 0 2634.94 131.19
11 -1 0 2559.84 129.19
11 -1 0 2538.85 130.99
-11 1 0 2383.06 129.79
-11 1 0 2217.48 130.89
-11 1 0 2370.06 130.69
11 1 0 2264.07 131.39
-11 1 0 2360.46 129.59
11 1 0 2343.67 129.89
11 1 0 2268.77 131.59
-11 1 0 2281.47 131.79
-13 -1 0 480.65 23.50
13 -1 0 471.65 27.40
-13 1 0 380.66 24.60
-13 1 0 372.46 22.90
13 1 0 374.26 23.30
13 1 0 372.16 25.10
-13 1 0 376.36 24.10
15 -1 0 1625.94 81.89
-15 -1 0 1524.25 85.79
-15 -1 0 1587.14 82.69
15 -1 0 1632.24 84.29
-15 -1 0 1636.04 84.69
15 -1 0 1656.63 84.69
15 1 0 1399.16 82.49
-15 1 0 1410.86 82.39
-15 1 0 1450.15 84.59
15 1 0 1489.15 84.69
15 1 0 1431.96 84.79
-15 1 0 1434.26 82.39
-15 1 0 1519.95 83.79
-15 1 0 1474.25 85.39
17 -1 0 2618.24 132.79
17 -1 0 2592.24 138.39
17 -1 0 2560.44 135.89
17 -1 0 2567.24 135.39
-17 -1 0 2528.55 135.79
-17 -1 0 2484.45 133.69
-17 -1 0 2607.54 137.19
-17 1 0 2401.46 135.69
17 1 0 2222.48 135.99
-17 1 0 2383.76 134.79
-17 1 0 2430.86 133.49
17 1 0 2350.06 133.59
17 1 0 2449.55 136.09
-17 1 0 2529.55 138.39
-17 1 0 2419.86 133.39
19 -1 0 635.74 40.50
19 -1 0 661.03 44.00
19 -1 0 659.83 41.10
-19 -1 0 627.44 38.70
19 -1 0 655.93 37.70
-19 -1 0 624.54 41.90
-19 -1 0 651.03 41.00
-19 1 0 712.13 38.80
-19 1 0 727.33 41.50
-19 1 0 767.92 40.80
-19 1 0 712.43 38.50
19 1 0 743.73 42.00
-19 1 0 682.73 42.60
19 1 0 667.03 38.80
19 1 0 705.33 42.20
-21 1 0 150.58 14.20
-21 1 0 156.58 13.10
-21 1 0 133.49 11.40
21 1 0 140.69 14.20
-21 1 0 150.78 15.90
21 1 0 147.59 12.00
-21 1 0 141.99 10.30
-23 -1 0 301.77 23.30
-23 -1 0 296.47 22.50
23 -1 0 337.27 28.40
23 -1 0 305.67 21.40
23 -1 0 321.47 22.40
-23 -1 0 312.87 22.00
23 -1 0 305.17 17.20
-23 -1 0 310.77 19.10
-23 1 0 245.18 22.40
-23 1 0 282.47 20.40
23 1 0 249.78 21.70
23 1 0 261.27 18.90
-23 1 0 248.28 18.50
-23 1 0 255.97 21.70
-23 1 0 252.77 17.40
-25 1 0 53.09 7.20
-25 1 0 43.10 10.30
25 1 0 45.30 9.80
25 1 0 48.10 7.60
-25 1 0 45.80 10.20
-25 1 0 48.10 6.10
27 -1 0 448.76 34.50
-27 -1 0 486.85 32.20
27 -1 0 474.15 24.20
-27 -1 0 475.25 31.10
-27 -1 0 485.25 32.70
27 -1 0 474.65 29.90
-27 1 0 353.66 31.10
-27 1 0 362.26 28.10
27 1 0 360.56 26.30
-27 1 0 373.66 24.40
-27 1 0 407.36 30.70
27 1 0 383.06 30.50
-29 -1 0 164.58 19.00
29 -1 0 167.38 18.80
-29 -1 0 158.98 18.40
-29 -1 0 152.68 17.30
29 -1 0 142.99 21.70
-29 1 0 160.68 16.20
29 1 0 163.18 22.90
-29 1 0 143.79 10.40
29 1 0 149.99 14.10
-29 1 0 171.58 18.80
-29 1 0 153.48 19.40
29 1 0 168.98 18.90
0 -2 0 1980.20 106.99
0 -2 0 1877.61 104.69
0 -2 0 1765.52 104.49
0 2 0 2125.09 106.79
0 2 0 2071.39 107.09
2 -2 0 1860.11 97.69
-2 -2 0 1770.22 95.69
-2 -2 0 1894.91 97.29
-2 2 0 1680.03 95.09
-2 2 0 1837.52 97.49
-2 2 0 1803.02 97.59
2 2 0 1665.93 95.59
2 2 0 1758.02 95.69
2 2 0 1753.22 96.69
4 -2 0 1111.69 70.59
4 -2 0 1160.58 69.99
-4 -2 0 1144.29 69.29
4 2 0 1271.17 68.79
4 2 0 1315.57 68.49
4 2 0 1330.57 70.09
-4 2 0 1321.37 70.79
-4 2 0 1293.17 70.29
-4 2 0 1331.57 69.29
-4 2 0 1346.27 68.09
6 -2 0 1703.13 105.19
-6 -2 0 1700.13 103.49
-6 -2 0 1666.33 104.39
6 -2 0 1680.73 104.59
-6 2 0 2101.79 105.89
-6 2 0 1978.50 103.19
6 2 0 2074.79 103.89
-6 2 0 2037.00 103.69
6 2 0 2050.59 104.49
-6 2 0 2113.89 104.49
-6 2 0 2061.09 106.09
6 2 0 1926.51 105.29
8 -2 0 1334.97 80.09
8 -2 0 1363.06 76.89
-8 -2 0 1324.87 78.39
-8 -2 0 1379.96 77.29
8 -2 0 1335.87 79.09
8 -2 0 1297.87 77.49
8 -2 0 1414.06 78.39
8 2 0 1500.05 77.39
8 2 0 1446.46 78.39
-8 2 0 1413.36 76.99
8 2 0 1420.76 78.99
-8 2 0 1526.85 79.79
-8 2 0 1476.65 77.29
-8 2 0 1565.14 78.19
-8 2 0 1537.75 79.39
10 -2 0 811.82 40.70
10 -2 0 799.02 41.30
-10 -2 0 811.92 40.30
10 -2 0 790.42 42.60
10 -2 0 821.22 43.70
-10 2 0 640.54 41.90
-10 2 0 675.53 39.40
-10 2 0 656.23 42.80
10 2 0 674.83 41.30
10 2 0 658.63 40.00
-10 2 0 668.63 40.80
-10 2 0 677.13 40.10
-10 2 0 659.33 40.20
-12 2 0 82.99 9.80
12 2 0 70.59 8.50
-12 2 0 81.79 11.20
-12 2 0 85.59 7.60
12 2 0 72.39 9.00
12 2 0 83.89 7.80
-12 2 0 77.39 8.10
-12 2 0 82.89 6.70
-12 2 0 82.39 7.40
-14 -2 0 603.44 35.70
-14 -2 0 534.95 33.10
14 -2 0 587.44 34.10
14 -2 0 518.05 33.60
-14 -2 0 557.44 35.60
14 -2 0 559.64 33.50
14 -2 0 531.25 35.60
-14 2 0 566.84 34.20
14 2 0 608.24 35.80
14 2 0 562.04 35.30
-14 2 0 620.94 34.40
-14 2 0 609.04 32.80
-14 2 0 603.34 36.60
14 2 0 597.44 33.50
-14 2 0 651.33 34.40
16 -2 0 315.27 18.40
-16 -2 0 310.17 20.80
-16 2 0 234.38 20.40
-16 2 0 255.87 20.30
16 2 0 231.98 19.50
18 -2 0 822.32 46.70
-18 -2 0 876.91 48.80
-18 -2 0 820.82 45.90
18 -2 0 829.72 50.79
18 -2 0 916.81 47.80
-18 -2 0 799.42 49.10
18 2 0 747.63 45.90
-18 2 0 793.82 47.30
18 2 0 797.42 48.80
-18 2 0 760.32 45.30
-18 2 0 788.92 46.90
18 2 0 737.53 48.30
-18 2 0 816.02 49.90
-20 -2 0 570.74 38.90
20 -2 0 634.24 37.50
20 -2 0 604.54 36.50
-20 -2 0 577.24 35.30
-20 -2 0 632.24 38.60
20 -2 0 604.24 41.30
-20 2 0 613.94 37.50
-20 2 0 621.64 36.70
20 2 0 600.14 35.70
-20 2 0 574.64 39.50
20 2 0 624.24 38.80
20 2 0 601.84 38.70
-20 2 0 602.74 35.10
22 -2 0 904.31 51.09
22 -2 0 834.92 55.99
22 -2 0 970.00 52.49
-22 -2 0 933.61 53.39
-22 -2 0 921.61 54.29
22 2 0 861.41 53.29
-22 2 0 818.12 49.20
-22 2 0 833.92 54.19
-22 2 0 823.72 50.89
22 2 0 830.82 49.90
-22 2 0 865.11 51.99
24 -2 0 612.14 39.70
-24 -2 0 613.34 36.80
-24 2 0 476.15 32.50
24 2 0 509.15 35.20
-24 2 0 487.15 36.30
-24 2 0 476.85 30.90
24 2 0 495.65 31.60
-24 2 0 485.65 33.90
-26 -2 0 265.07 24.00
26 -2 0 264.07 20.40
26 -2 0 257.97 26.10
-26 2 0 272.47 22.30
-26 2 0 286.67 25.10
-26 2 0 268.07 20.50
26 2 0 254.07 22.10
26 2 0 251.77 23.40
28 -2 0 324.27 24.80
28 -2 0 325.57 31.60
-28 -2 0 316.37 27.40
-28 -2 0 341.37 28.80
-28 2 0 380.76 30.00
-28 2 0 379.36 27.50
-28 2 0 338.77 31.30
28 2 0 388.16 29.00
28 2 0 376.16 24.60
-1 -3 0 456.35 30.50
-1 -3 0 427.36 27.20
-1 3 0 514.95 31.00
1 3 0 530.65 30.20
1 3 0 524.05 28.50
-1 3 0 554.04 30.60
1 3 0 483.65 30.60
3 3 0 74.99 8.80
-3 3 0 66.49 8.70
-3 3 0 82.99 9.40
3 3 0 75.89 8.00
-3 3 0 67.09 7.70
3 3 0 73.99 7.10
-5 -3 0 1624.74 80.99
5 -3 0 1571.94 81.69
-5 -3 0 1548.15 79.29
-5 3 0 1402.96 81.89
-5 3 0 1470.65 79.99
-5 3 0 1350.76 77.89
5 3 0 1336.37 78.79
-5 3 0 1476.45 86.79
5 3 0 1289.77 80.59
5 3 0 1404.56 78.89
7 -3 0 498.25 29.00
-7 -3 0 506.25 27.10
-7 3 0 393.76 24.10
7 3 0 385.16 25.20
7 3 0 392.86 27.00
-7 3 0 418.56 25.80
7 3 0 417.56 25.00
-7 3 0 395.96 27.90
9 -3 0 811.72 46.40
-9 -3 0 771.82 43.20
9 -3 0 790.92 44.30
-9 -3 0 788.42 43.50
9 -3 0 787.92 44.70
-9 3 0 692.13 42.50
9 3 0 682.63 41.80
9 3 0 669.83 43.80
-9 3 0 721.83 41.30
-9 3 0 754.82 41.20
-9 3 0 716.53 44.90
9 3 0 701.03 42.70
11 -3 0 683.93 45.20
11 -3 0 675.83 46.30
11 -3 0 712.33 44.80
-11 -3 0 685.03 44.10
-11 -3 0 702.33 44.30
11 -3 0 705.43 41.50
11 3 0 803.12 44.50
11 3 0 769.12 45.60
-11 3 0 802.82 42.10
-11 3 0 812.42 42.10
-11 3 0 818.52 44.20
11 3 0 795.72 43.10
-11 3 0 815.72 42.90
-11 3 0 785.82 46.50
-13 -3 0 1325.17 68.99
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23 -1 -8 308.07 22.10
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23 1 -8 363.16 25.00
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17 -1 -8 219.58 19.60
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15 -1 -8 739.93 47.30
15 1 -8 733.93 47.80
15 1 -8 750.12 43.10
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15 1 -8 711.43 41.80
15 1 -8 675.53 42.80
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13 -1 -8 308.57 20.80
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1 -1 -8 679.33 41.60
1 -1 -8 709.23 38.90
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1 1 -8 634.34 38.90
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3 -1 8 757.72 39.00
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3 1 8 652.43 39.10
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5 -1 8 369.36 30.60
5 -1 8 396.06 28.80
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11 -1 8 149.99 19.60
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22 -2 -8 130.79 10.90
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22 -2 -8 134.29 19.90
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20 -2 -8 121.79 14.80
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8 -2 -8 584.94 40.00
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8 2 -8 493.95 33.80
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8 2 -8 530.55 41.90
6 -2 -8 890.81 58.19
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6 2 -8 929.11 57.09
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3 3 8 293.07 21.30
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14 0 -9 365.56 24.30
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12 0 -9 480.45 31.50
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21 -1 -9 92.49 15.90
21 -1 -9 73.69 11.10
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19 -1 -9 114.19 17.20
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17 1 -9 121.89 13.90
15 -1 -9 92.79 11.50
15 -1 -9 95.49 13.60
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15 -1 -9 103.19 15.90
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15 1 -9 106.69 15.10
15 1 -9 98.79 10.10
13 1 -9 87.49 9.20
13 1 -9 88.09 11.20
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7 -1 -9 380.36 26.60
7 -1 -9 368.76 25.70
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1 -1 -9 502.85 31.10
1 1 -9 497.75 29.90
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1 -1 9 407.16 24.50
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3 -1 9 456.85 36.30
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18 -2 -9 307.87 27.00
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14 -2 -9 493.05 38.00
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12 -2 -9 247.88 21.70
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4 2 -9 309.27 20.00
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2 -2 9 91.09 15.20
2 2 9 87.09 13.70
-2 2 -9 80.29 11.00
2 2 9 80.39 9.10
-2 2 -9 73.79 9.10
2 2 9 80.89 9.10
-2 2 -9 70.09 9.50
4 2 9 26.70 10.20
-4 2 -9 35.80 8.50
-4 2 -9 42.70 12.30
4 2 9 28.70 6.30
-4 2 -9 33.20 7.40
-4 2 -9 30.60 5.50
4 2 9 27.30 5.60
-9 -3 9 121.69 19.30
-9 -3 9 117.29 18.70
9 -3 -9 101.19 13.60
9 3 -9 129.29 14.90
9 3 -9 137.79 13.30
-9 3 9 124.09 15.40
-7 -3 9 198.48 23.30
7 -3 -9 208.58 19.40
-7 -3 9 217.98 24.40
-7 3 9 217.58 19.70
7 3 -9 233.98 18.30
7 3 -9 219.88 17.00
-5 -3 9 265.77 25.70
5 3 -9 258.47 18.40
-5 3 9 267.37 21.70
5 3 -9 244.08 20.20
16 0 -10 311.77 22.90
-16 0 10 300.17 26.90
16 0 -10 294.87 25.60
16 0 -10 270.77 25.50
14 0 -10 231.48 19.10
14 0 -10 241.28 22.60
14 0 -10 229.18 19.40
-14 0 10 227.98 23.80
-12 0 10 36.00 12.60
-12 0 10 58.09 7.10
12 0 -10 59.09 9.70
12 0 -10 62.09 12.60
12 0 -10 46.40 9.30
-10 0 10 349.27 31.10
10 0 -10 420.76 26.50
10 0 -10 402.16 29.80
-10 0 10 359.86 23.10
10 0 -10 400.86 27.40
8 0 -10 285.27 23.60
-8 0 10 263.97 16.40
8 0 -10 257.07 26.40
-8 0 10 267.67 25.80
8 0 -10 265.67 20.10
-8 0 10 262.97 17.10
6 0 -10 225.48 17.60
-6 0 10 168.78 22.20
6 0 -10 216.48 19.80
6 0 -10 209.18 18.50
4 0 -10 280.67 22.20
-4 0 10 284.37 26.40
4 0 -10 264.47 26.90
-2 0 10 85.89 16.70
2 0 -10 112.49 14.30
2 0 -10 109.09 17.20
0 0 -10 254.27 19.20
0 0 10 232.88 24.50
-15 -1 10 203.48 23.70
15 -1 -10 246.28 23.50
-15 -1 10 212.28 14.70
15 -1 -10 229.38 19.30
15 1 -10 203.18 20.20
15 1 -10 204.08 21.00
15 1 -10 210.08 18.50
-15 1 10 185.48 21.50
-13 -1 10 315.47 30.50
13 -1 -10 341.17 26.80
13 -1 -10 313.77 29.50
13 1 -10 446.76 30.10
-13 1 10 438.76 31.70
13 1 -10 450.25 26.80
11 -1 -10 138.89 18.50
11 -1 -10 127.89 15.30
-11 -1 10 123.49 18.90
11 1 -10 124.19 10.90
11 1 -10 136.19 11.90
11 1 -10 148.89 14.70
-11 1 10 139.79 19.20
-11 1 10 113.19 12.70
11 1 -10 139.99 17.00
-9 -1 10 296.57 28.90
9 -1 -10 365.76 24.10
9 -1 -10 360.36 27.50
-9 1 10 296.37 27.70
-9 1 10 322.07 22.30
9 1 -10 286.87 20.00
9 1 -10 341.87 23.30
9 1 -10 312.07 25.30
9 1 -10 305.17 21.10
-7 -1 10 359.96 30.80
7 -1 -10 396.56 25.10
7 1 -10 341.27 23.00
7 1 -10 348.97 25.80
-7 1 10 347.57 29.30
-7 1 10 335.57 22.10
7 1 -10 299.07 21.20
7 1 -10 364.66 23.80
-7 1 10 326.57 21.30
-5 -1 10 276.57 29.40
5 -1 -10 318.87 24.30
-5 1 10 322.97 21.30
-5 1 10 343.87 28.80
5 1 -10 366.56 23.20
5 1 -10 373.36 23.40
5 1 -10 335.27 25.10
-5 1 10 331.87 20.70
-3 -1 10 182.28 23.90
3 -1 -10 188.68 18.30
3 1 -10 236.58 17.40
-3 1 10 232.08 15.30
-3 1 10 263.17 24.50
3 1 -10 251.67 18.30
1 1 -10 247.38 18.10
1 1 -10 237.18 19.00
-1 1 10 237.18 24.20
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 79997
_shelx_res_file
;
TITL shelxt_a.res in C2
shelx.res
created by SHELXL-2018/3 at 13:08:40 on 17-Jan-2025
CELL 0.71073 24.9533 4.6575 8.1543 90.000 105.695 90.000
ZERR 2.00 0.0007 0.0001 0.0002 0.000 0.001 0.000
LATT -7
SYMM - X, Y, - Z
SFAC C H O SR N
UNIT 24 36 20 2 16
MERG 2
OMIT -2 0 1
OMIT 0 0 1
OMIT 2 0 1
TWIN
DFIX 0.86 0.02 N1 H1A N1 H1B N1 H1C
DFIX 1.40 0.02 H1A H1B H1A H1C H1B H1C
HTAB C4 O5
EQIV $1 x, y+1, z
HTAB C5 O1_$1
EQIV $5 x, y, z-1
HTAB N1 O3_$5
HTAB N1 O1
EQIV $6 -x+1, y, -z+1
HTAB N1 O1_$6
EQIV $4 x, y-1, z
HTAB N1 N3_$4
EQIV $7 -x+1/2, y+1/2, -z+1
HTAB N2 O4_$7
EQIV $8 -x+1/2, y-1/2, -z+1
HTAB N2 O5_$8
FMAP 2
PLAN 20
SIZE 0.019 0.113 0.197
ACTA
BOND $H
CONF
L.S. 32
HTAB -2
TEMP 25.00
WGHT 0.020200 0.257600
BASF 0.03656
FVAR 0.74186
SR1 4 0.500000 0.900709 1.000000 10.50000 0.01760 0.02030 =
0.01563 0.00000 0.00204 0.00000
C1 1 0.277414 0.896101 0.213616 11.00000 0.03333 0.03329 =
0.02703 0.00612 0.00271 0.01234
AFIX 43
H1 2 0.271782 1.046398 0.135723 11.00000 -1.20000
AFIX 0
C2 1 0.262071 0.515337 0.348058 11.00000 0.02385 0.03330 =
0.03143 -0.00061 0.00637 0.00040
AFIX 43
H2 2 0.245095 0.357124 0.382380 11.00000 -1.20000
AFIX 0
C3 1 0.315404 0.606447 0.415690 11.00000 0.01961 0.02702 =
0.02247 -0.00315 0.00405 0.00613
C4 1 0.358471 0.484477 0.564181 11.00000 0.02344 0.04196 =
0.01994 0.00139 0.00413 0.00907
AFIX 23
H4A 2 0.345129 0.301837 0.594646 11.00000 -1.20000
H4B 2 0.362698 0.612670 0.660601 11.00000 -1.20000
AFIX 0
C5 1 0.415684 0.438219 0.533089 11.00000 0.01992 0.02039 =
0.01894 0.00084 0.00110 0.00103
AFIX 13
H5 2 0.430841 0.625543 0.513984 11.00000 -1.20000
AFIX 0
C6 1 0.454819 0.301743 0.691681 11.00000 0.01636 0.02358 =
0.02140 0.00371 0.00204 -0.00208
O1 3 0.477920 0.068228 0.674012 11.00000 0.03215 0.03125 =
0.02574 0.00646 0.00367 0.01117
O2 3 0.460510 0.428351 0.829857 11.00000 0.03210 0.03472 =
0.02028 -0.00382 -0.00407 -0.00284
O3 3 0.422512 0.682150 1.135524 11.00000 0.02652 0.06196 =
0.03093 0.01142 0.00490 -0.00314
O4 3 0.338901 0.583379 0.995285 11.00000 0.03604 0.08729 =
0.07718 -0.04644 0.02380 -0.03425
O5 3 0.382808 0.938520 0.919785 11.00000 0.05694 0.05444 =
0.04410 0.01567 0.00860 0.01248
N1 5 0.411400 0.255405 0.379857 11.00000 0.02137 0.02642 =
0.01744 0.00166 0.00336 0.00176
N2 5 0.238583 0.701954 0.220268 11.00000 0.02041 0.04018 =
0.02802 -0.00508 -0.00182 0.00571
N3 5 0.324854 0.848918 0.331147 11.00000 0.02626 0.02841 =
0.02841 -0.00239 0.00237 0.00070
N4 5 0.380067 0.731973 1.016128 11.00000 0.02321 0.03476 =
0.02830 -0.00896 0.00501 0.00016
H1A 2 0.402846 0.356945 0.285670 11.00000 0.03989
H1C 2 0.441387 0.164685 0.385813 11.00000 0.04332
H1B 2 0.383466 0.126615 0.363797 11.00000 0.03531
H2A 2 0.198495 0.692413 0.153909 11.00000 0.06993
HKLF 4
REM shelxt_a.res in C2
REM wR2 = 0.0451, GooF = S = 1.130, Restrained GooF = 1.130 for all data
REM R1 = 0.0161 for 1859 Fo > 4sig(Fo) and 0.0161 for all 1859 data
REM 158 parameters refined using 7 restraints
END
WGHT 0.0202 0.2569
REM Instructions for potential hydrogen bonds
HTAB C4 O5
HTAB C5 O1_$1
HTAB N1 O3_$5
HTAB N1 O1_$6
HTAB N1 N3_$4
HTAB N2 O4_$7
HTAB N2 O5_$8
REM Highest difference peak 0.355, deepest hole -0.191, 1-sigma level 0.044
Q1 1 0.3474 0.8847 0.9019 11.00000 0.05 0.35
Q2 1 0.5302 0.9083 0.9689 11.00000 0.05 0.32
Q3 1 0.3592 0.4048 1.0491 11.00000 0.05 0.27
Q4 1 0.3876 0.4242 0.5506 11.00000 0.05 0.23
Q5 1 0.3289 0.5995 0.9624 11.00000 0.05 0.19
Q6 1 0.4383 0.3979 0.6065 11.00000 0.05 0.18
Q7 1 0.3521 0.8783 0.3238 11.00000 0.05 0.18
Q8 1 0.1703 0.6855 0.0163 11.00000 0.05 0.17
Q9 1 0.3509 0.3961 0.6385 11.00000 0.05 0.16
Q10 1 0.4184 0.8832 1.1097 11.00000 0.05 0.15
Q11 1 0.4520 0.0402 0.6886 11.00000 0.05 0.14
Q12 1 0.3387 0.5452 0.4845 11.00000 0.05 0.14
Q13 1 0.3816 0.7558 0.7007 11.00000 0.05 0.13
Q14 1 0.2862 0.5841 0.4171 11.00000 0.05 0.12
Q15 1 0.3412 0.7771 0.2842 11.00000 0.05 0.12
Q16 1 0.3221 0.7202 0.3648 11.00000 0.05 0.12
Q17 1 0.4376 1.0041 1.1036 11.00000 0.05 0.12
Q18 1 0.2183 0.4061 0.4121 11.00000 0.05 0.12
Q19 1 0.3095 0.8731 0.2754 11.00000 0.05 0.11
Q20 1 0.4287 0.9119 0.9840 11.00000 0.05 0.11
;
_shelx_res_checksum 65588
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr1 0.500000 0.90071(5) 1.000000 0.01832(9) Uani d 1 . .
C C1 0.27741(10) 0.8961(15) 0.2136(3) 0.0323(5) Uani d 1 . .
H H1 0.271782 1.046398 0.135723 0.039 Uiso calc 1 . .
C C2 0.26207(12) 0.5153(7) 0.3481(4) 0.0297(6) Uani d 1 . .
H H2 0.245095 0.357124 0.382380 0.036 Uiso calc 1 . .
C C3 0.31540(11) 0.6064(6) 0.4157(3) 0.0234(5) Uani d 1 . .
C C4 0.35847(11) 0.4845(7) 0.5642(3) 0.0288(7) Uani d 1 . .
H H4A 0.345129 0.301837 0.594645 0.035 Uiso calc 1 . .
H H4B 0.362698 0.612670 0.660601 0.035 Uiso calc 1 . .
C C5 0.41568(10) 0.4382(8) 0.5331(3) 0.0206(6) Uani d 1 . .
H H5 0.430841 0.625543 0.513984 0.025 Uiso calc 1 . .
C C6 0.45482(10) 0.3017(6) 0.6917(3) 0.0210(5) Uani d 1 . .
O O1 0.47792(9) 0.0682(5) 0.6740(3) 0.0305(5) Uani d 1 . .
O O2 0.46051(8) 0.4284(9) 0.8299(2) 0.0312(5) Uani d 1 . .
O O3 0.42251(9) 0.6821(6) 1.1355(3) 0.0404(6) Uani d 1 . .
O O4 0.33890(11) 0.5834(8) 0.9953(4) 0.0652(9) Uani d 1 . .
O O5 0.38281(11) 0.9385(10) 0.9198(3) 0.0528(9) Uani d 1 . .
N N1 0.41140(9) 0.2554(5) 0.3799(3) 0.0221(4) Uani d 1 . .
N N2 0.23858(10) 0.7020(6) 0.2203(3) 0.0312(5) Uani d 1 . .
N N3 0.32485(9) 0.8489(5) 0.3311(3) 0.0287(7) Uani d 1 . .
N N4 0.38007(10) 0.7320(6) 1.0161(3) 0.0291(5) Uani d 1 . .
H H1A 0.4028(12) 0.357(7) 0.286(3) 0.040(10) Uiso d 1 . .
H H1C 0.4414(10) 0.165(8) 0.386(5) 0.043(11) Uiso d 1 . .
H H1B 0.3835(11) 0.127(6) 0.364(4) 0.035(10) Uiso d 1 . .
H H2A 0.198(2) 0.692(12) 0.154(6) 0.070(15) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 0.01760(13) 0.02030(14) 0.01563(13) 0.000 0.00204(9) 0.000
C1 0.0333(12) 0.0333(13) 0.0270(11) 0.012(2) 0.0027(9) 0.006(2)
C2 0.0239(12) 0.0333(13) 0.0314(14) 0.0004(11) 0.0064(11) -0.0006(12)
C3 0.0196(12) 0.0270(12) 0.0225(12) 0.0061(10) 0.0040(10) -0.0031(10)
C4 0.0234(12) 0.042(2) 0.0199(11) 0.0091(10) 0.0041(10) 0.0014(10)
C5 0.0199(9) 0.0204(19) 0.0189(10) 0.0010(11) 0.0011(8) 0.0008(11)
C6 0.0164(11) 0.0236(11) 0.0214(12) -0.0021(8) 0.0020(9) 0.0037(9)
O1 0.0322(10) 0.0312(12) 0.0257(10) 0.0112(9) 0.0037(8) 0.0065(8)
O2 0.0321(8) 0.0347(14) 0.0203(8) -0.0028(12) -0.0041(6) -0.0038(12)
O3 0.0265(10) 0.0620(16) 0.0309(11) -0.0031(10) 0.0049(9) 0.0114(11)
O4 0.0360(13) 0.087(2) 0.077(2) -0.0342(15) 0.0238(14) -0.0464(18)
O5 0.0569(14) 0.054(2) 0.0441(12) 0.0125(17) 0.0086(10) 0.0157(17)
N1 0.0214(10) 0.0264(12) 0.0174(10) 0.0018(9) 0.0034(8) 0.0017(9)
N2 0.0204(11) 0.0402(14) 0.0280(12) 0.0057(10) -0.0018(9) -0.0051(11)
N3 0.0263(10) 0.028(2) 0.0284(11) 0.0007(9) 0.0024(8) -0.0024(9)
N4 0.0232(11) 0.0348(15) 0.0283(12) 0.0002(10) 0.0050(10) -0.0090(11)
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'
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'
N N 0.0061 0.0033 '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
O2 Sr1 O2 2_657 . 67.44(12) ?
O2 Sr1 O3 2_657 2_657 72.05(7) ?
O2 Sr1 O3 . 2_657 71.04(7) ?
O2 Sr1 O3 2_657 . 71.04(7) ?
O2 Sr1 O3 . . 72.05(7) ?
O3 Sr1 O3 2_657 . 135.25(13) ?
O2 Sr1 O1 2_657 1_565 135.21(7) ?
O2 Sr1 O1 . 1_565 76.97(8) ?
O3 Sr1 O1 2_657 1_565 71.26(7) ?
O3 Sr1 O1 . 1_565 122.88(6) ?
O2 Sr1 O1 2_657 2_667 76.97(8) ?
O2 Sr1 O1 . 2_667 135.21(7) ?
O3 Sr1 O1 2_657 2_667 122.88(6) ?
O3 Sr1 O1 . 2_667 71.26(7) ?
O1 Sr1 O1 1_565 2_667 146.16(10) ?
O2 Sr1 O5 2_657 . 112.88(10) ?
O2 Sr1 O5 . . 73.43(11) ?
O3 Sr1 O5 2_657 . 138.34(8) ?
O3 Sr1 O5 . . 45.60(9) ?
O1 Sr1 O5 1_565 . 80.21(7) ?
O1 Sr1 O5 2_667 . 97.68(8) ?
O2 Sr1 O5 2_657 2_657 73.43(10) ?
O2 Sr1 O5 . 2_657 112.88(10) ?
O3 Sr1 O5 2_657 2_657 45.60(9) ?
O3 Sr1 O5 . 2_657 138.34(8) ?
O1 Sr1 O5 1_565 2_657 97.68(8) ?
O1 Sr1 O5 2_667 2_657 80.21(7) ?
O5 Sr1 O5 . 2_657 172.85(19) ?
O2 Sr1 O2 2_657 2_667 115.42(6) ?
O2 Sr1 O2 . 2_667 177.14(9) ?
O3 Sr1 O2 2_657 2_667 109.54(7) ?
O3 Sr1 O2 . 2_667 108.60(7) ?
O1 Sr1 O2 1_565 2_667 100.50(7) ?
O1 Sr1 O2 2_667 2_667 47.01(7) ?
O5 Sr1 O2 . 2_667 104.94(10) ?
O5 Sr1 O2 2_657 2_667 68.60(10) ?
O2 Sr1 O2 2_657 1_565 177.14(10) ?
O2 Sr1 O2 . 1_565 115.42(6) ?
O3 Sr1 O2 2_657 1_565 108.61(7) ?
O3 Sr1 O2 . 1_565 109.54(7) ?
O1 Sr1 O2 1_565 1_565 47.01(7) ?
O1 Sr1 O2 2_667 1_565 100.50(7) ?
O5 Sr1 O2 . 1_565 68.60(10) ?
O5 Sr1 O2 2_657 1_565 104.94(10) ?
O2 Sr1 O2 2_667 1_565 61.72(10) ?
N3 C1 N2 . . 112.0(4) ?
N3 C1 H1 . . 124.0 ?
N2 C1 H1 . . 124.0 ?
N2 C2 C3 . . 106.4(3) ?
N2 C2 H2 . . 126.8 ?
C3 C2 H2 . . 126.8 ?
C2 C3 N3 . . 109.5(2) ?
C2 C3 C4 . . 128.2(3) ?
N3 C3 C4 . . 122.3(2) ?
C3 C4 C5 . . 114.6(2) ?
C3 C4 H4A . . 108.6 ?
C5 C4 H4A . . 108.6 ?
C3 C4 H4B . . 108.6 ?
C5 C4 H4B . . 108.6 ?
H4A C4 H4B . . 107.6 ?
N1 C5 C4 . . 111.1(2) ?
N1 C5 C6 . . 110.8(3) ?
C4 C5 C6 . . 109.2(2) ?
N1 C5 H5 . . 108.6 ?
C4 C5 H5 . . 108.6 ?
C6 C5 H5 . . 108.6 ?
O2 C6 O1 . . 124.7(3) ?
O2 C6 C5 . . 117.3(3) ?
O1 C6 C5 . . 118.0(2) ?
O2 C6 Sr1 . 1_545 67.8(2) ?
O1 C6 Sr1 . 1_545 59.51(14) ?
C5 C6 Sr1 . 1_545 161.20(19) ?
C6 O1 Sr1 . 1_545 96.65(16) ?
C6 O2 Sr1 . . 143.5(2) ?
C6 O2 Sr1 . 1_545 88.4(2) ?
Sr1 O2 Sr1 . 1_545 115.42(6) y
N4 O3 Sr1 . . 99.34(17) ?
N4 O5 Sr1 . . 92.04(19) ?
C5 N1 H1A . . 112(3) ?
C5 N1 H1C . . 112(3) ?
H1A N1 H1C . . 109(3) ?
C5 N1 H1B . . 112(2) ?
H1A N1 H1B . . 104(2) ?
H1C N1 H1B . . 108(3) ?
C1 N2 C2 . . 107.2(2) ?
C1 N2 H2A . . 130(3) ?
C2 N2 H2A . . 123(3) ?
C1 N3 C3 . . 104.9(3) ?
O4 N4 O3 . . 120.7(3) ?
O4 N4 O5 . . 122.5(3) ?
O3 N4 O5 . . 116.8(3) ?
O4 N4 Sr1 . . 157.1(2) ?
O3 N4 Sr1 . . 57.43(14) ?
O5 N4 Sr1 . . 64.34(16) ?
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 O2 2_657 2.645(4) ?
Sr1 O2 . 2.645(4) y
Sr1 O3 2_657 2.674(2) ?
Sr1 O3 . 2.674(2) y
Sr1 O1 1_565 2.681(2) y
Sr1 O1 2_667 2.681(2) ?
Sr1 O5 . 2.824(3) y
Sr1 O5 2_657 2.824(3) ?
Sr1 O2 2_667 2.863(4) y
Sr1 O2 1_565 2.863(4) ?
C1 N3 . 1.325(3) ?
C1 N2 . 1.337(6) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.362(4) ?
C2 C3 . 1.363(4) ?
C2 H2 . 0.9300 ?
C3 N3 . 1.376(4) ?
C3 C4 . 1.497(4) ?
C4 C5 . 1.531(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 N1 . 1.492(4) ?
C5 C6 . 1.532(3) ?
C5 H5 . 0.9800 ?
C6 O2 . 1.245(4) y
C6 O1 . 1.257(4) y
O3 N4 . 1.251(3) ?
O4 N4 . 1.212(4) ?
O5 N4 . 1.256(5) ?
N1 H1A . 0.878(19) ?
N1 H1C . 0.85(2) ?
N1 H1B . 0.90(2) ?
N2 H2A . 1.00(5) ?
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
N1 H1B N3 1_545 0.90(2) 1.92(2) 2.818(3) 179(3) yes
N1 H1C O3 1_544 0.85(2) 2.99(4) 3.387(4) 111(3) yes
N1 H1C O1 2_656 0.85(2) 2.24(2) 3.039(3) 156(3) yes
N2 H2A O4 4_556 1.00(5) 2.25(5) 2.854(3) 118(4) yes
N2 H2A O5 4_546 1.00(5) 2.28(5) 3.180(4) 148(4) yes
C4 H4B O5 . 0.97 2.54 3.507(5) 175 yes
C5 H5 O1 1_565 0.98 2.55 3.373(4) 142 yes
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
N2 C2 C3 N3 . . . . 0.4(3) ?
N2 C2 C3 C4 . . . . 177.2(3) ?
C2 C3 C4 C5 . . . . 132.6(3) ?
N3 C3 C4 C5 . . . . -51.0(4) ?
C3 C4 C5 N1 . . . . -55.2(4) y
C3 C4 C5 C6 . . . . -177.7(3) y
N1 C5 C6 O2 . . . . -177.5(2) y
C4 C5 C6 O2 . . . . -54.8(4) y
N1 C5 C6 O1 . . . . 1.1(3) ?
C4 C5 C6 O1 . . . . 123.8(3) ?
N1 C5 C6 Sr1 . . . 1_545 -76.2(6) ?
C4 C5 C6 Sr1 . . . 1_545 46.5(7) ?
O2 C6 O1 Sr1 . . . 1_545 19.8(3) ?
C5 C6 O1 Sr1 . . . 1_545 -158.6(2) ?
O1 C6 O2 Sr1 . . . . 114.7(4) ?
C5 C6 O2 Sr1 . . . . -66.8(4) ?
Sr1 C6 O2 Sr1 1_545 . . . 133.1(3) ?
O1 C6 O2 Sr1 . . . 1_545 -18.4(3) ?
C5 C6 O2 Sr1 . . . 1_545 160.1(2) ?
N3 C1 N2 C2 . . . . -0.7(4) ?
C3 C2 N2 C1 . . . . 0.2(4) ?
N2 C1 N3 C3 . . . . 0.9(4) ?
C2 C3 N3 C1 . . . . -0.7(3) ?
C4 C3 N3 C1 . . . . -177.8(3) ?
Sr1 O3 N4 O4 . . . . 153.1(2) ?
Sr1 O3 N4 O5 . . . . -26.0(3) ?
Sr1 O5 N4 O4 . . . . -154.9(3) ?
Sr1 O5 N4 O3 . . . . 24.2(3) ?