#------------------------------------------------------------------------------
#$Date: 2025-01-08 03:36:40 +0100 (Wed, 08 Jan 2025) $
#$Revision: 297206 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023344.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_2023344
loop_
_publ_author_name
'Bektursinova, Aysanem'
'Djumanazarova, Zulfiya'
'Uzakbergenova, Zamira'
'Ashurov, Jamshid'
'Khan, Akram A.'
'Kadirova, Shakhnoza'
'Torambetov, Batirbay'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
[Sr(urea)(NO3)2] n
;
_journal_coeditor_code TX2092
_journal_issue 2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024012386
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Sr (N O3)2 (C H4 N2 O1)]'
_chemical_formula_moiety 'C H4 N4 O7 Sr'
_chemical_formula_sum 'C H4 N4 O7 Sr'
_chemical_formula_weight 271.70
_chemical_name_systematic
;
Ooly[di-\m~2~-nitrato-\m~2~-urea-strontium(II)]
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 41
_space_group_name_Hall 'A 2 -2ab'
_space_group_name_H-M_alt 'A e a 2'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.35270(10)
_cell_length_b 9.97010(10)
_cell_length_c 17.0496(2)
_cell_measurement_reflns_used 5341
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 71.2790
_cell_measurement_theta_min 4.6910
_cell_volume 1589.83(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0294
_diffrn_reflns_av_unetI/netI 0.0223
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 6435
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.226
_diffrn_reflns_theta_min 5.188
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 9.768
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.29965
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.270
_exptl_crystal_description block
_exptl_crystal_F_000 1056
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.737
_refine_diff_density_min -0.267
_refine_ls_abs_structure_details
;
Flack x)' determined using 678 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.020(15)
_refine_ls_extinction_coef 0.00038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 121
_refine_ls_number_reflns 1517
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0213
_refine_ls_R_factor_gt 0.0209
_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^)+(0.0374P)^2^+0.1494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0544
_refine_ls_wR_factor_ref 0.0548
_reflns_number_gt 1487
_reflns_number_total 1517
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2092.cif
_cod_data_source_block I
_cod_original_sg_symbol_Hall 'A 2 -2ac'
_cod_original_sg_symbol_H-M 'A b a 2'
_cod_database_code 2023344
_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_hkl_file
;
0 0 -16 1187.21 36.79
0 0 -14 1663.46 47.07
0 0 -14 1590.31 44.93
0 0 -14 1524.86 45.11
0 0 -12 1345.05 39.46
0 0 -12 1388.23 39.01
0 0 -12 1464.28 40.98
0 0 -10 8619.69 198.14
0 0 -10 8770.24 198.72
0 0 -8 9999.00 224.98
0 0 -6 4878.05 108.69
0 0 -6 4670.34 109.93
0 0 -4 587.57 16.84
0 0 -2 9035.70 195.70
0 0 -2 8800.44 193.71
0 0 2 9410.08 208.62
0 0 4 541.20 18.26
0 0 12 1215.75 43.03
0 0 12 1304.18 44.56
0 0 14 1232.99 46.40
0 0 14 1500.71 49.58
0 0 16 1094.45 41.16
0 0 18 459.52 21.71
0 0 20 285.21 13.15
0 0 20 272.55 13.23
0 1 -17 1.66 1.84
0 -1 -15 3.15 2.06
0 1 -15 1.32 1.63
0 -1 -13 1.46 1.07
0 -1 -13 -0.34 1.13
0 -1 -13 1.35 1.32
0 1 -13 0.80 1.48
0 -1 -13 0.41 1.35
0 1 -13 0.77 0.96
0 1 -13 0.45 1.32
0 1 -11 2.19 1.41
0 -1 -11 5.33 2.03
0 1 -11 0.95 1.06
0 -1 -9 0.32 1.07
0 1 -9 1.00 1.08
0 1 -9 0.92 1.08
0 -1 -7 4.63 1.34
0 1 -7 7.15 1.97
0 -1 -5 4.54 1.18
0 -1 -5 0.41 0.92
0 -1 -5 2.86 1.09
0 -1 -3 0.29 0.49
0 1 -3 0.70 0.70
0 -1 -3 0.93 0.72
0 -1 -1 0.55 0.44
0 -1 -1 0.66 0.30
0 -1 -1 -0.05 0.25
0 -1 1 1.98 0.40
0 -1 1 0.26 0.27
0 -1 3 0.36 0.39
0 -1 3 0.27 0.51
0 -1 3 0.24 0.82
0 1 5 0.96 1.22
0 -1 5 -0.27 1.75
0 1 7 -0.76 2.23
0 -1 7 1.41 2.09
0 -1 9 -0.62 2.30
0 1 13 0.78 2.60
0 -1 13 -0.80 2.50
0 -1 13 4.09 2.73
0 1 15 -0.84 2.95
0 -1 15 0.80 3.07
0 1 17 0.74 2.60
0 -1 17 -0.69 2.53
0 -1 19 1.41 1.65
0 -1 19 -0.50 2.14
0 1 19 1.00 2.08
0 2 -18 38.93 4.57
0 2 -16 207.18 11.75
0 2 -14 123.74 9.31
0 2 -14 94.87 7.66
0 2 -14 109.19 8.61
0 -2 -14 91.98 7.14
0 2 -14 107.57 8.38
0 -2 -12 97.59 7.86
0 2 -12 118.70 8.72
0 -2 -12 108.86 8.19
0 -2 -12 104.92 7.28
0 2 -12 120.23 8.07
0 2 -10 195.06 9.76
0 2 -10 190.16 10.82
0 -2 -10 180.34 10.43
0 -2 -8 851.53 28.10
0 2 -8 941.49 26.31
0 -2 -6 697.80 21.44
0 2 -6 748.13 20.79
0 -2 -6 740.43 22.37
0 2 -4 1639.79 38.24
0 2 -4 1529.65 38.72
0 -2 -4 1598.15 39.18
0 -2 -2 2525.88 55.53
0 -2 -2 2418.95 56.52
0 -2 -2 2363.64 55.66
0 -2 -2 2366.59 55.66
0 -2 0 187.80 5.92
0 -2 0 181.47 5.33
0 -2 0 186.85 5.41
0 -2 0 187.52 6.07
0 -2 2 2452.97 55.56
0 -2 2 2416.28 56.03
0 -2 4 1560.56 40.06
0 -2 4 1710.78 39.59
0 -2 6 714.37 20.87
0 2 6 710.20 21.92
0 2 8 824.75 28.78
0 -2 8 896.60 31.32
0 -2 10 243.08 16.49
0 2 10 211.33 13.90
0 -2 12 162.25 13.97
0 -2 12 142.89 13.50
0 -2 14 117.47 12.24
0 -2 14 122.73 12.09
0 -2 16 173.72 13.71
0 2 16 194.96 15.12
0 -2 18 47.62 6.56
0 2 18 51.07 7.01
0 -2 18 53.45 6.66
0 2 20 3.52 1.84
0 -2 20 2.85 1.86
0 3 -19 -0.26 0.92
0 3 -17 -0.38 1.39
0 -3 -15 2.69 1.66
0 3 -15 0.44 1.77
0 3 -13 3.98 2.21
0 -3 -13 -0.38 1.74
0 -3 -13 0.51 1.39
0 -3 -11 3.10 1.43
0 3 -11 0.37 1.01
0 3 -11 0.48 1.50
0 -3 -9 -0.86 1.72
0 3 -9 1.88 1.10
0 -3 -7 2.04 1.56
0 3 -7 1.95 1.05
0 -3 -7 -0.87 1.16
0 3 -5 0.43 0.99
0 -3 -5 -0.93 1.42
0 -3 -5 2.36 1.29
0 -3 -3 0.15 0.54
0 3 -3 0.11 0.48
0 -3 -3 -0.33 1.05
0 -3 -3 -1.21 1.18
0 -3 -3 0.15 0.68
0 3 -3 0.33 0.77
0 -3 -1 0.82 0.73
0 -3 -1 1.32 0.80
0 -3 -1 -0.25 0.45
0 -3 1 1.91 0.72
0 -3 1 2.68 0.81
0 -3 3 0.15 0.55
0 -3 5 0.23 1.06
0 -3 5 -0.19 1.31
0 -3 7 0.29 0.97
0 -3 7 -2.58 2.42
0 3 9 -0.54 1.69
0 -3 9 -1.23 1.93
0 -3 11 2.53 2.65
0 -3 11 -0.80 2.95
0 -3 13 2.54 2.97
0 -3 13 -0.91 2.49
0 3 13 -0.76 2.37
0 -3 15 -1.54 3.20
0 -3 15 -1.63 4.05
0 3 15 1.65 3.18
0 3 17 -0.71 3.15
0 -3 17 1.84 2.36
0 -3 17 -0.66 2.44
0 -3 19 -0.44 1.85
0 3 19 -0.46 1.63
0 4 -18 474.31 16.94
0 4 -16 1155.25 34.80
0 -4 -16 1114.40 33.34
0 -4 -14 1434.87 41.38
0 -4 -12 1152.47 38.23
0 4 -12 1092.22 37.04
0 -4 -12 1129.22 34.28
0 -4 -10 1874.97 49.00
0 -4 -10 1650.86 51.54
0 -4 -10 1855.00 48.78
0 -4 -10 1720.54 52.33
0 -4 -8 2263.99 60.72
0 -4 -8 2209.81 58.74
0 -4 -8 2275.51 61.48
0 -4 -6 4109.16 98.06
0 -4 -6 4037.18 97.84
0 -4 -6 4053.21 96.29
0 4 -6 4084.03 97.33
0 -4 -4 4789.73 111.47
0 -4 -4 4783.38 110.80
0 -4 -4 4803.63 110.81
0 4 -4 4818.60 111.36
0 -4 -2 3754.26 87.08
0 -4 0 3180.30 73.26
0 -4 0 3157.34 73.63
0 -4 0 3085.53 73.15
0 -4 2 3748.64 86.91
0 -4 4 4606.29 106.59
0 -4 6 3770.96 89.87
0 4 8 2439.72 63.85
0 -4 8 2280.32 61.30
0 4 10 1738.29 54.32
0 -4 10 1773.47 56.17
0 4 12 959.08 38.96
0 4 12 971.18 37.24
0 -4 14 1295.14 48.44
0 4 14 1292.18 45.91
0 4 16 971.82 36.57
0 4 16 976.29 37.58
0 -4 16 969.70 37.40
0 4 18 466.35 20.68
0 -4 18 412.76 19.16
0 5 -19 -0.17 0.81
0 -5 -19 0.55 0.73
0 5 -17 -2.47 1.94
0 5 -15 3.42 2.13
0 -5 -15 1.43 1.49
0 -5 -13 0.40 1.26
0 -5 -13 0.40 1.26
0 -5 -11 0.64 2.01
0 -5 -11 1.21 1.48
0 5 -11 3.68 1.83
0 5 -9 -0.49 1.89
0 5 -9 -0.37 0.92
0 5 -9 0.45 1.72
0 -5 -9 4.53 2.27
0 -5 -9 2.78 1.71
0 -5 -9 5.23 2.50
0 -5 -7 1.10 1.47
0 5 -7 0.40 1.27
0 -5 -5 4.23 1.61
0 -5 -5 2.39 1.45
0 5 -5 1.00 1.04
0 -5 -3 1.52 1.02
0 -5 -3 0.79 1.13
0 -5 -1 0.74 1.13
0 -5 -1 2.56 1.10
0 -5 1 0.25 1.22
0 -5 1 6.45 1.66
0 -5 3 0.26 0.71
0 -5 3 0.58 1.21
0 -5 5 3.74 1.53
0 -5 7 1.51 1.51
0 -5 9 3.25 2.61
0 5 9 -0.63 2.32
0 5 11 4.11 3.16
0 -5 11 -6.40 6.90
0 5 13 0.77 2.72
0 -5 13 -5.05 7.27
0 5 15 -0.74 2.95
0 -5 15 5.03 4.27
0 -5 17 0.57 2.37
0 5 17 1.18 2.54
0 5 19 2.21 1.61
0 6 -18 292.75 10.39
0 -6 -18 284.24 10.54
0 6 -16 286.24 12.50
0 -6 -16 260.47 12.32
0 -6 -14 394.68 15.74
0 -6 -14 370.03 15.69
0 -6 -12 606.50 22.69
0 6 -12 615.45 22.03
0 -6 -12 620.36 22.28
0 6 -10 708.07 24.61
0 6 -10 668.47 26.06
0 6 -10 703.70 27.58
0 -6 -10 691.64 24.93
0 6 -8 980.87 31.55
0 -6 -8 995.93 32.27
0 6 -8 1009.22 33.89
0 6 -6 630.05 23.15
0 -6 -6 631.17 23.50
0 6 -6 598.79 22.00
0 -6 -6 610.38 23.20
0 6 -6 648.38 23.47
0 -6 -4 144.03 8.53
0 -6 -4 158.69 9.05
0 -6 -2 824.10 25.81
0 -6 -2 855.52 26.41
0 -6 -2 857.03 26.07
0 -6 0 2082.39 53.94
0 -6 0 2077.82 53.65
0 -6 2 881.44 27.76
0 -6 2 894.52 27.40
0 -6 4 257.52 12.84
0 -6 6 719.78 24.90
0 -6 8 862.43 30.50
0 -6 8 901.72 33.11
0 6 10 672.62 30.38
0 -6 10 663.66 31.05
0 -6 12 644.09 32.99
0 -6 14 520.37 27.59
0 6 14 472.65 24.06
0 6 16 302.77 16.86
0 6 16 299.47 16.42
0 6 18 252.37 12.01
0 7 -17 -1.40 1.10
0 -7 -17 0.55 0.73
0 -7 -15 0.34 1.12
0 7 -15 -1.89 1.98
0 -7 -15 -0.24 0.78
0 -7 -13 0.37 1.36
0 -7 -13 -0.51 1.69
0 7 -13 0.34 1.26
0 7 -11 1.65 1.45
0 7 -11 1.03 1.72
0 -7 -11 0.65 2.05
0 -7 -11 -0.43 1.26
0 -7 -9 0.46 1.69
0 7 -9 1.82 1.76
0 7 -9 0.54 1.70
0 7 -9 0.59 3.40
0 -7 -9 0.67 2.79
0 7 -7 0.54 1.80
0 7 -7 2.76 1.62
0 -7 -7 0.57 2.02
0 7 -7 -1.63 2.82
0 7 -7 -0.51 2.62
0 -7 -7 -0.96 1.85
0 7 -5 1.94 2.02
0 7 -5 -0.43 1.06
0 -7 -5 0.45 1.40
0 -7 -5 1.01 1.48
0 7 -5 0.96 1.51
0 -7 -5 0.95 1.30
0 -7 -3 1.26 1.32
0 7 -3 0.44 1.31
0 -7 -3 0.46 1.53
0 -7 -3 0.40 1.33
0 7 -3 -0.46 1.68
0 -7 -1 1.58 1.32
0 -7 -1 0.79 1.32
0 -7 1 -0.41 1.36
0 -7 1 0.82 1.30
0 -7 1 0.44 1.68
0 -7 1 0.43 1.35
0 -7 3 0.45 1.52
0 -7 3 1.32 1.38
0 -7 5 0.49 1.63
0 -7 5 0.50 1.77
0 -7 5 2.28 1.52
0 -7 7 3.17 1.86
0 7 13 0.72 2.99
0 7 15 2.28 2.37
0 7 17 0.33 1.37
0 -7 17 1.23 1.53
0 -8 -14 266.52 11.88
0 -8 -12 361.79 15.30
0 -8 -12 344.23 16.96
0 8 -10 267.78 13.48
0 8 -10 270.01 15.33
0 8 -10 234.34 13.64
0 -8 -10 237.07 12.66
0 -8 -10 220.03 14.81
0 8 -8 233.76 13.41
0 8 -8 259.52 15.30
0 -8 -8 224.99 12.96
0 -8 -8 235.96 15.25
0 8 -6 738.45 27.91
0 8 -6 699.11 27.82
0 8 -6 733.46 26.87
0 -8 -6 705.02 27.83
0 -8 -4 781.15 28.22
0 8 -4 806.34 29.42
0 -8 -4 776.97 29.47
0 -8 -4 756.57 28.13
0 8 -4 770.85 27.42
0 8 -4 805.68 29.43
0 -8 -2 421.28 18.95
0 -8 -2 432.16 19.78
0 8 -2 447.67 20.27
0 8 -2 433.16 19.88
0 -8 0 452.26 19.59
0 -8 0 448.38 19.56
0 -8 0 464.15 20.46
0 -8 2 433.71 19.66
0 -8 2 488.31 20.85
0 -8 4 794.35 29.40
0 -8 4 768.08 28.82
0 -8 4 814.31 29.14
0 -8 6 671.98 27.25
0 -8 8 266.76 16.91
0 -8 10 251.66 17.96
0 8 12 378.99 20.14
0 -8 12 409.12 23.01
0 -8 14 279.72 15.88
0 8 14 280.66 15.24
0 -9 -13 0.77 0.86
0 -9 -11 0.87 1.53
0 -9 -11 -0.62 1.09
0 -9 -9 1.57 1.31
0 9 -9 0.86 1.35
0 9 -9 -0.53 2.26
0 -9 -9 -0.57 2.55
0 9 -9 0.48 1.68
0 9 -7 -0.49 1.90
0 -9 -7 0.60 2.00
0 9 -7 -1.71 3.41
0 9 -5 1.13 2.08
0 9 -5 3.47 1.91
0 9 -5 5.22 2.95
0 -9 -5 4.33 2.48
0 9 -3 -0.58 2.14
0 -9 -3 3.70 2.56
0 9 -1 4.08 2.89
0 -9 -1 -0.60 1.63
0 9 3 0.52 1.84
0 -9 3 1.71 2.10
0 -9 5 0.59 2.62
0 -9 7 0.65 3.30
0 -9 9 -2.18 3.34
0 -9 11 -2.86 4.71
0 9 11 -0.59 2.09
0 9 13 -0.45 1.58
0 -9 13 0.99 2.05
0 -10 -8 409.80 17.41
0 10 -8 402.64 17.44
0 10 -8 449.48 18.94
0 10 -6 727.58 27.22
0 -10 -6 729.07 28.13
0 10 -4 1037.66 34.92
0 -10 -4 966.96 36.82
0 10 -4 1001.19 34.13
0 10 -2 709.32 27.03
0 -10 -2 661.32 28.72
0 10 0 233.89 14.31
0 10 4 985.15 33.31
0 10 6 728.41 27.65
0 -10 8 408.39 20.22
0 10 8 374.03 18.48
0 10 10 341.54 16.54
0 10 10 381.83 17.46
0 -10 10 409.25 19.68
0 10 12 382.42 15.24
0 10 12 348.54 14.13
0 11 -7 0.60 1.21
0 -11 -7 -0.34 1.24
0 11 -7 -0.33 1.29
0 11 -5 -0.40 1.59
0 -11 -5 -0.98 2.03
0 -11 -3 0.57 2.30
0 11 -3 -1.65 1.66
0 11 -3 0.42 1.64
0 11 -1 -0.44 1.89
0 11 1 -0.92 1.69
0 -11 3 0.70 2.58
0 11 3 0.47 2.24
0 -11 5 -1.73 3.46
0 11 5 -0.48 2.21
0 11 7 0.80 1.78
0 -11 7 -1.52 2.92
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-9 -4 -4 5.31 2.57
-9 4 -2 11.89 3.02
-9 4 -2 11.68 3.74
-9 -4 -2 9.84 3.56
-9 -4 -2 18.69 3.94
-9 4 0 4.67 2.60
-9 -4 0 10.34 2.95
-9 -4 0 14.34 4.23
-9 4 2 12.26 3.29
-9 -4 2 16.53 3.88
-9 -4 2 13.83 4.08
-9 4 4 0.48 1.91
-9 4 4 5.52 3.15
-9 -4 4 3.58 2.74
-9 -4 4 2.87 2.71
-9 4 6 12.29 3.20
-9 4 6 7.27 2.86
-9 4 8 4.30 2.30
-9 4 8 6.31 2.39
-9 -4 8 6.02 2.58
-9 -4 10 7.23 2.21
-9 4 10 10.82 2.61
-9 5 -9 54.27 4.42
9 -5 -9 51.67 4.55
-9 5 -7 66.33 5.63
9 -5 -7 57.49 6.20
-9 -5 -7 78.42 5.90
-9 -5 -7 84.63 6.34
-9 5 -5 32.56 4.34
-9 -5 -5 27.01 4.10
-9 -5 -5 33.55 4.36
-9 5 -5 44.42 5.46
-9 -5 -5 39.98 4.92
-9 -5 -5 33.39 4.48
-9 5 -3 28.24 4.55
-9 5 -3 35.14 4.74
-9 -5 -3 29.01 4.19
-9 5 -3 30.83 5.01
-9 -5 -3 22.38 4.26
-9 -5 -3 29.32 4.46
-9 5 -1 202.93 11.41
-9 -5 -1 183.73 10.70
-9 -5 -1 198.30 13.23
-9 5 1 211.95 11.85
-9 -5 1 193.29 11.59
-9 -5 1 215.71 13.73
-9 5 3 32.36 4.98
-9 -5 3 31.36 4.97
-9 -5 3 42.00 5.87
-9 5 5 33.09 4.59
-9 -5 5 31.96 5.11
-9 -5 5 39.47 5.37
-9 5 7 53.54 5.53
-9 -5 7 64.44 6.58
-9 5 9 46.10 4.53
-9 -5 9 45.53 4.66
9 -6 -8 29.38 3.23
-9 6 -6 43.94 4.32
9 -6 -6 44.44 5.16
-9 -6 -6 53.70 4.72
-9 6 -4 16.48 3.01
-9 -6 -4 16.49 2.91
9 -6 -4 17.79 3.73
9 -6 -4 11.86 3.51
-9 -6 -4 19.46 3.40
-9 6 -2 32.79 4.18
-9 -6 -2 34.25 4.28
-9 -6 -2 37.44 5.13
9 -6 -2 44.57 5.85
9 -6 -2 30.77 5.76
-9 -6 -2 37.84 4.65
-9 -6 0 71.33 6.12
9 -6 0 91.44 8.45
-9 -6 0 86.53 7.94
-9 -6 2 34.16 4.47
-9 -6 2 44.51 5.66
-9 -6 4 13.67 3.18
-9 -6 4 19.34 3.66
-9 -6 6 45.24 5.25
-9 7 -5 458.84 15.13
-9 7 -3 567.73 18.82
-9 -7 -3 558.52 18.49
-9 -7 -3 608.76 20.10
9 -7 -3 583.59 21.76
-9 7 -1 546.51 18.71
-9 -7 -1 511.28 17.94
-9 -7 -1 604.34 21.04
9 -7 -1 598.44 22.28
-9 -7 1 568.43 20.36
9 -7 1 586.92 22.39
-9 -7 3 548.32 19.64
9 -7 3 630.70 23.83
-10 0 -10 279.34 10.10
-10 0 -8 366.19 13.71
-10 0 -8 380.88 14.03
-10 0 -6 299.78 13.92
-10 0 -4 283.41 14.44
-10 0 -2 480.56 20.77
-10 0 0 489.52 21.65
-10 0 2 466.81 21.49
-10 0 2 422.74 20.40
-10 0 4 326.71 15.10
-10 0 4 308.17 16.68
-10 0 4 295.46 16.15
-10 0 6 277.22 13.82
-10 0 6 284.51 14.58
-10 0 8 334.78 15.12
-10 0 8 388.55 15.67
-10 0 10 255.04 11.10
-10 -1 -9 156.94 7.57
-10 1 -9 163.80 7.51
-10 -1 -7 143.48 8.09
-10 1 -7 133.33 8.46
-10 -1 -5 131.02 8.52
-10 1 -5 117.18 8.69
-10 -1 -5 130.49 8.83
-10 1 -3 103.97 7.90
-10 1 -3 95.58 8.33
-10 -1 -3 97.43 8.18
-10 1 -1 198.09 11.40
-10 1 -1 204.50 12.94
-10 -1 -1 214.95 12.81
-10 1 1 231.84 12.39
-10 1 1 219.36 13.90
-10 -1 1 212.54 13.46
-10 1 3 101.17 8.03
-10 1 3 116.05 8.76
-10 -1 3 104.23 9.49
-10 -1 3 118.35 9.89
-10 1 5 106.72 8.10
-10 1 5 111.19 8.76
-10 1 5 99.15 8.58
-10 -1 5 109.02 9.06
-10 -1 5 105.34 9.01
-10 1 7 123.33 8.89
-10 1 7 112.68 8.30
-10 -1 7 116.05 8.51
-10 1 9 144.29 8.82
-10 1 9 137.15 7.84
-10 -1 9 144.12 8.18
-10 -2 -8 21.64 2.84
-10 2 -8 27.71 3.51
-10 -2 -8 27.12 3.26
-10 -2 -6 13.49 2.67
-10 2 -6 20.98 3.61
-10 2 -4 3.87 1.97
-10 -2 -4 4.09 1.93
-10 2 -4 2.27 2.20
-10 -2 -4 3.87 2.11
-10 2 -2 35.35 4.69
-10 -2 -2 43.84 5.59
-10 2 -2 45.95 6.07
-10 -2 -2 41.73 5.34
-10 2 0 174.04 10.71
-10 2 0 171.46 11.98
-10 -2 0 178.86 11.56
-10 2 2 47.77 5.58
-10 -2 2 42.90 5.87
-10 -2 2 43.28 5.88
-10 2 4 3.38 2.05
-10 2 4 4.10 2.15
-10 -2 4 8.19 3.15
-10 -2 4 8.14 2.83
-10 2 6 17.31 3.37
-10 2 6 15.44 3.42
-10 2 6 15.31 3.19
-10 -2 6 20.03 3.87
-10 -2 6 18.79 3.80
-10 2 8 23.74 3.61
-10 2 8 21.76 3.74
-10 2 8 19.62 3.15
-10 -3 -7 34.43 3.54
-10 3 -7 27.60 3.76
-10 -3 -7 31.65 3.57
-10 -3 -5 66.71 5.76
-10 3 -5 67.40 6.35
-10 3 -3 57.60 5.85
-10 -3 -3 68.73 6.43
-10 -3 -3 66.08 5.71
-10 3 -3 62.78 6.52
-10 3 -1 119.84 8.37
-10 -3 -1 106.28 7.45
-10 3 -1 104.88 8.84
-10 -3 -1 105.53 8.14
-10 3 1 117.00 8.43
-10 -3 1 107.34 8.59
-10 3 3 66.80 6.47
-10 -3 3 62.99 6.89
-10 -3 3 65.97 6.99
-10 3 5 65.19 6.26
-10 -3 5 55.80 6.36
-10 3 7 32.28 4.20
-10 3 7 41.74 4.90
-10 3 7 35.77 4.21
-10 -3 7 40.42 4.75
10 -4 -6 152.80 9.26
-10 -4 -4 139.41 8.33
-10 -4 -4 148.28 8.31
-10 4 -4 133.67 8.84
-10 4 -2 244.79 11.84
-10 -4 -2 229.64 11.02
-10 4 -2 223.10 12.34
-10 4 0 503.56 18.44
-10 -4 0 458.14 17.33
-10 -4 0 451.07 18.00
-10 4 2 252.16 12.37
-10 -4 2 227.06 12.37
-10 4 4 135.44 8.87
-10 -4 4 141.20 9.54
-10 4 6 160.26 9.20
-10 -4 6 163.66 9.73
-10 5 -5 233.61 9.57
-10 -5 -5 228.60 9.75
10 -5 -5 217.39 11.24
-10 5 -3 290.95 11.84
-10 -5 -3 288.99 11.80
10 -5 -3 275.11 14.34
-10 5 -1 252.06 11.33
-10 -5 -1 249.05 11.10
-10 -5 -1 265.41 12.86
-10 5 1 256.45 11.40
-10 -5 1 237.85 10.88
-10 -5 1 235.33 11.11
-10 5 3 290.49 12.36
-10 -5 3 276.80 12.79
-10 5 5 232.18 10.60
-10 -5 5 248.88 11.56
-11 0 -6 0.19 0.82
-11 0 -4 1.57 1.24
-11 0 -4 -0.58 1.36
-11 0 -2 1.42 1.77
-11 0 0 0.80 1.61
-11 0 2 -0.40 2.00
-11 0 4 1.01 1.45
-11 0 6 1.56 1.23
-11 1 -5 3.47 1.28
-11 -1 -5 2.67 1.36
-11 -1 -3 11.30 2.33
-11 1 -3 13.69 2.86
-11 -1 -3 6.91 2.49
-11 1 -1 33.83 4.50
-11 -1 -1 26.30 3.89
-11 1 1 33.93 4.62
-11 -1 1 36.15 4.86
-11 1 3 19.49 3.24
-11 -1 3 9.50 2.44
-11 -1 3 18.28 3.50
-11 1 5 1.73 1.25
-11 -1 5 2.97 1.58
-11 -2 -4 556.07 17.57
-11 2 -4 533.28 18.28
-11 2 -2 554.45 19.65
-11 -2 -2 555.26 18.89
-11 2 0 595.33 19.66
-11 2 0 569.32 20.78
-11 -2 0 613.73 20.97
-11 2 2 531.85 18.30
-11 2 2 507.13 18.66
-11 2 4 542.96 18.17
-11 2 4 551.18 18.81
-11 -2 4 573.84 19.72
-11 3 -1 25.35 3.20
-11 -3 -1 22.05 3.02
-11 3 1 27.79 3.43
-11 -3 1 22.01 3.20
-11 3 3 13.39 2.42
-11 -3 3 11.95 2.50
0 0 0 0.00 0.00
TITL exp_2129_96_Zuliya_autored in Aba2
REM Aba2 (#41, found as Cc2e in cab setting)
CELL 1.54184 9.352710 9.970092 17.049575 90.0000 90.0000 90.0000
ZERR 3.00 0.000107 0.000115 0.000206 0.0000 0.0000 0.0000
LATT -5
SYMM -x,-y, z
SYMM x+1/2,-y+1/2, z
SYMM -x+1/2, y+1/2, z
SFAC C H N O
UNIT 33.00 30.00 3.00 3.00
TREF
HKLF 4
END
_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 64918
_shelx_res_file
;
TITL exp_2129_96_zuliya_autored_a.res in Aba2
2129.res
created by SHELXL-2016/6 at 16:04:52 on 02-Dec-2024
REM Old TITL exp_2129_96_zuliya_autored_a.res in Aba2
REM SHELXT solution in Aba2: R1 0.042, Rweak 0.004, Alpha 0.019
REM 1.045 for 103 systematic absences, Orientation as input
REM Flack x = -0.004 ( 0.014 ) from 685 Parsons' quotients
REM Formula found by SHELXT: C3 O9 Sr
CELL 1.54184 9.3527 9.9701 17.0496 90 90 90
ZERR 8 0.0001 0.0001 0.0002 0 0 0
LATT -5
SYMM -X,-Y,+Z
SYMM 0.5+X,0.5-Y,+Z
SYMM 0.5-X,0.5+Y,+Z
SFAC C H N O Sr
UNIT 8 32 32 56 8
EQIV $1 1.5-X,-0.5+Y,+Z
EQIV $2 0.5+X,0.5-Y,+Z
EQIV $3 1-X,0.5-Y,-0.5+Z
EQIV $4 1.5-X,+Y,0.5+Z
L.S. 10 0 0
PLAN 5
HTAB N2 O3_$4
HTAB N2 O1_$4
HTAB N4 O6_$3
HTAB N4 O5_$3
HTAB N2 O6_$2
HTAB N4 O3_$1
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.037400 0.149400
EXTI 0.000382
FVAR 0.32815
SR1 5 0.661973 0.356858 0.500711 11.00000 0.02435 0.02320 =
0.02549 0.00073 0.00007 0.00128
O5 4 0.569129 0.202895 0.623689 11.00000 0.03684 0.04249 =
0.03464 0.00276 -0.00717 -0.00137
O7 4 0.500000 0.500000 0.589396 10.50000 0.03747 0.03611 =
0.02161 0.00000 0.00000 0.00615
O4 4 0.429965 0.213540 0.522321 11.00000 0.03263 0.04390 =
0.03180 0.00775 -0.00589 -0.00613
O8 4 0.500000 0.500000 0.408934 10.50000 0.03658 0.04260 =
0.01912 0.00000 0.00000 0.01102
O1 4 0.825200 0.468298 0.379987 11.00000 0.04917 0.03147 =
0.03805 -0.00696 0.00386 -0.00054
O2 4 0.789592 0.589107 0.483518 11.00000 0.04623 0.03344 =
0.03049 -0.00456 0.00830 -0.00660
O6 4 0.359191 0.111198 0.626496 11.00000 0.05051 0.05909 =
0.04277 0.00988 0.00796 -0.01989
O3 4 0.863234 0.683461 0.377457 11.00000 0.06504 0.03738 =
0.03644 0.00798 0.00260 -0.01186
C1 1 0.500000 0.500000 0.664136 10.50000 0.05433 0.04200 =
0.02865 0.00000 0.00000 0.02828
N3 3 0.453008 0.175368 0.592400 11.00000 0.02902 0.02763 =
0.03744 -0.00256 0.00082 0.00017
N4 3 0.466962 0.390251 0.295190 11.00000 0.08361 0.07167 =
0.02763 -0.01561 -0.01303 0.02068
AFIX 93
H4A 2 0.445171 0.317865 0.319881 11.00000 -1.20000
H4B 2 0.467264 0.391253 0.244752 11.00000 -1.20000
AFIX 0
N2 3 0.615178 0.537458 0.703369 11.00000 0.07011 0.10991 =
0.03557 -0.02354 -0.02109 0.02970
AFIX 93
H2A 2 0.690719 0.562025 0.678455 11.00000 -1.20000
H2B 2 0.614571 0.537260 0.753809 11.00000 -1.20000
AFIX 0
N1 3 0.827045 0.579900 0.412427 11.00000 0.03113 0.02856 =
0.03394 -0.00162 -0.00187 0.00060
C2 1 0.500000 0.500000 0.334773 10.50000 0.03371 0.05598 =
0.02478 0.00000 0.00000 0.01485
HKLF 4
REM exp_2129_96_zuliya_autored_a.res in Aba2
REM R1 = 0.0209 for 1487 Fo > 4sig(Fo) and 0.0213 for all 1517 data
REM 121 parameters refined using 1 restraints
END
WGHT 0.0374 0.1494
REM Highest difference peak 0.737, deepest hole -0.267, 1-sigma level 0.067
Q1 1 0.6616 0.3592 0.4331 11.00000 0.05 0.74
Q2 1 0.6585 0.3579 0.5682 11.00000 0.05 0.73
Q3 1 0.6601 0.2595 0.5007 11.00000 0.05 0.38
Q4 1 0.5533 0.3586 0.5116 11.00000 0.05 0.29
Q5 1 0.6487 0.4580 0.4998 11.00000 0.05 0.27
;
_shelx_res_checksum 52711
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'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
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 0.66197(3) 0.35686(3) 0.50071(5) 0.02435(15) Uani d 1 . .
O O5 0.5691(4) 0.2029(4) 0.6237(2) 0.0380(8) Uani d 1 . .
O O7 0.500000 0.500000 0.5894(3) 0.0317(12) Uani d 1 . .
O O4 0.4300(3) 0.2135(4) 0.52232(18) 0.0361(8) Uani d 1 . .
O O8 0.500000 0.500000 0.4089(3) 0.0328(12) Uani d 1 . .
O O1 0.8252(4) 0.4683(4) 0.3800(2) 0.0396(9) Uani d 1 . .
O O2 0.7896(4) 0.5891(3) 0.48352(18) 0.0367(8) Uani d 1 . .
O O6 0.3592(4) 0.1112(5) 0.6265(3) 0.0508(10) Uani d 1 . .
O O3 0.8632(4) 0.6835(4) 0.3775(2) 0.0463(9) Uani d 1 . .
C C1 0.500000 0.500000 0.6641(5) 0.042(2) Uani d 1 . .
N N3 0.4530(4) 0.1754(4) 0.5924(2) 0.0314(8) Uani d 1 . .
N N4 0.4670(6) 0.3903(6) 0.2952(3) 0.0610(14) Uani d 1 . .
H H4A 0.445171 0.317865 0.319881 0.073 Uiso calc 1 . .
H H4B 0.467264 0.391253 0.244752 0.073 Uiso calc 1 . .
N N2 0.6152(6) 0.5375(8) 0.7034(3) 0.0719(18) Uani d 1 . .
H H2A 0.690719 0.562025 0.678455 0.086 Uiso calc 1 . .
H H2B 0.614571 0.537260 0.753809 0.086 Uiso calc 1 . .
N N1 0.8270(4) 0.5799(4) 0.4124(3) 0.0312(9) Uani d 1 . .
C C2 0.500000 0.500000 0.3348(5) 0.038(2) Uani 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 0.0243(2) 0.0232(2) 0.0255(2) 0.00128(10) 0.0001(2) 0.00073(18)
O5 0.0368(19) 0.0425(19) 0.0346(18) -0.0014(15) -0.0072(14) 0.0028(15)
O7 0.037(3) 0.036(3) 0.022(3) 0.006(2) 0.000 0.000
O4 0.0326(15) 0.0439(18) 0.032(2) -0.0061(14) -0.0059(11) 0.0078(13)
O8 0.037(3) 0.043(3) 0.019(3) 0.011(2) 0.000 0.000
O1 0.049(2) 0.031(2) 0.038(2) -0.0005(14) 0.0039(14) -0.0070(15)
O2 0.0462(16) 0.0334(16) 0.030(2) -0.0066(13) 0.0083(14) -0.0046(12)
O6 0.051(2) 0.059(2) 0.043(2) -0.0199(18) 0.0080(18) 0.010(2)
O3 0.065(2) 0.037(2) 0.036(2) -0.0119(19) 0.0026(19) 0.0080(17)
C1 0.054(5) 0.042(5) 0.029(5) 0.028(4) 0.000 0.000
N3 0.029(2) 0.0276(18) 0.037(2) 0.0002(15) 0.0008(16) -0.0026(16)
N4 0.084(4) 0.072(3) 0.028(2) 0.021(3) -0.013(3) -0.016(2)
N2 0.070(4) 0.110(5) 0.036(3) 0.030(4) -0.021(3) -0.024(3)
N1 0.0311(19) 0.029(2) 0.034(2) 0.0006(14) -0.0019(14) -0.0016(17)
C2 0.034(4) 0.056(6) 0.025(5) 0.015(4) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 '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
O5 Sr1 O1 . . 163.75(10) ?
O5 Sr1 O6 . 3 72.03(13) ?
O5 Sr1 N3 . . 23.62(10) ?
O5 Sr1 N1 . . 158.76(11) ?
O7 Sr1 O5 . . 71.00(11) ?
O7 Sr1 O4 . 3 128.84(10) ?
O7 Sr1 O4 . . 74.49(8) ?
O7 Sr1 O8 . . 72.94(8) ?
O7 Sr1 O1 . . 122.30(10) ?
O7 Sr1 O2 . . 81.01(8) ?
O7 Sr1 O2 . 4_645 134.83(9) ?
O7 Sr1 O6 . 3 82.92(12) ?
O7 Sr1 O3 . 4_645 138.81(11) ?
O7 Sr1 N3 . . 69.81(9) ?
O7 Sr1 N1 . . 100.42(9) ?
O4 Sr1 O5 . . 47.58(9) ?
O4 Sr1 O5 3 . 92.60(10) ?
O4 Sr1 O4 . 3 128.56(4) ?
O4 Sr1 O1 . . 140.54(10) ?
O4 Sr1 O1 3 . 71.84(10) ?
O4 Sr1 O2 . 4_645 67.60(11) ?
O4 Sr1 O2 3 4_645 66.10(11) ?
O4 Sr1 O6 3 3 46.09(10) ?
O4 Sr1 O6 . 3 119.40(13) ?
O4 Sr1 O3 3 4_645 91.21(11) ?
O4 Sr1 O3 . 4_645 72.06(12) ?
O4 Sr1 N3 . . 24.02(9) ?
O4 Sr1 N3 3 . 112.09(11) ?
O4 Sr1 N1 . . 150.61(10) ?
O4 Sr1 N1 3 . 77.56(10) ?
O8 Sr1 O5 . . 125.63(9) ?
O8 Sr1 O4 . . 84.36(7) ?
O8 Sr1 O4 . 3 141.75(10) ?
O8 Sr1 O1 . . 69.95(10) ?
O8 Sr1 O2 . . 73.36(8) ?
O8 Sr1 O2 . 4_645 124.70(9) ?
O8 Sr1 O6 . 3 140.21(11) ?
O8 Sr1 O3 . 4_645 80.46(12) ?
O8 Sr1 N3 . . 104.90(9) ?
O8 Sr1 N1 . . 66.70(8) ?
O1 Sr1 O6 . 3 99.01(12) ?
O1 Sr1 N3 . . 162.17(11) ?
O1 Sr1 N1 . . 23.64(11) ?
O2 Sr1 O5 4_645 . 65.54(10) ?
O2 Sr1 O5 . . 136.45(11) ?
O2 Sr1 O4 . 3 79.48(11) ?
O2 Sr1 O4 . . 150.83(11) ?
O2 Sr1 O1 . . 46.95(10) ?
O2 Sr1 O1 4_645 . 102.69(11) ?
O2 Sr1 O2 . 4_645 141.08(5) ?
O2 Sr1 O6 4_645 3 94.76(12) ?
O2 Sr1 O6 . 3 71.96(14) ?
O2 Sr1 O3 . 4_645 120.82(11) ?
O2 Sr1 O3 4_645 4_645 46.46(10) ?
O2 Sr1 N3 4_645 . 65.51(11) ?
O2 Sr1 N3 . . 149.57(10) ?
O2 Sr1 N1 . . 23.74(10) ?
O2 Sr1 N1 4_645 . 124.65(11) ?
O6 Sr1 N3 3 . 95.41(13) ?
O6 Sr1 N1 3 . 87.87(13) ?
O3 Sr1 O5 4_645 . 101.94(11) ?
O3 Sr1 O1 4_645 . 74.45(12) ?
O3 Sr1 O6 4_645 3 134.94(11) ?
O3 Sr1 N3 4_645 . 87.94(12) ?
O3 Sr1 N1 4_645 . 97.10(12) ?
N3 Sr1 N1 . . 169.13(10) ?
N3 O5 Sr1 . . 94.1(3) ?
Sr1 O7 Sr1 . 2_665 108.0(2) ?
C1 O7 Sr1 . . 126.00(10) ?
C1 O7 Sr1 . 2_665 126.00(10) ?
Sr1 O4 Sr1 . 3_455 156.08(14) ?
N3 O4 Sr1 . . 98.9(2) ?
N3 O4 Sr1 . 3_455 102.3(2) ?
Sr1 O8 Sr1 . 2_665 106.13(19) ?
C2 O8 Sr1 . . 126.94(9) ?
C2 O8 Sr1 . 2_665 126.94(9) ?
N1 O1 Sr1 . . 92.1(3) ?
Sr1 O2 Sr1 . 4_655 158.35(14) ?
N1 O2 Sr1 . . 99.7(2) ?
N1 O2 Sr1 . 4_655 97.4(2) ?
N3 O6 Sr1 . 3_455 92.7(3) ?
N1 O3 Sr1 . 4_655 97.7(3) ?
O7 C1 N2 . . 120.4(4) ?
O7 C1 N2 . 2_665 120.4(4) ?
N2 C1 N2 2_665 . 119.2(8) ?
Sr1 N3 Sr1 . 3_455 110.78(12) ?
O5 N3 Sr1 . 3_455 172.2(3) ?
O5 N3 Sr1 . . 62.2(2) ?
O5 N3 O4 . . 119.1(4) ?
O4 N3 Sr1 . 3_455 54.49(19) ?
O4 N3 Sr1 . . 57.1(2) ?
O6 N3 Sr1 . . 173.7(4) ?
O6 N3 Sr1 . 3_455 64.3(3) ?
O6 N3 O5 . . 122.4(4) ?
O6 N3 O4 . . 118.5(4) ?
H4A N4 H4B . . 120.0 ?
C2 N4 H4A . . 120.0 ?
C2 N4 H4B . . 120.0 ?
C1 N2 H2A . . 120.0 ?
C1 N2 H2B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
Sr1 N1 Sr1 . 4_655 114.45(13) ?
O1 N1 Sr1 . 4_655 177.6(3) ?
O1 N1 Sr1 . . 64.3(2) ?
O1 N1 O2 . . 119.2(4) ?
O2 N1 Sr1 . 4_655 59.1(2) ?
O2 N1 Sr1 . . 56.5(2) ?
O3 N1 Sr1 . . 165.5(3) ?
O3 N1 Sr1 . 4_655 59.3(3) ?
O3 N1 O1 . . 122.4(5) ?
O3 N1 O2 . . 118.4(4) ?
O8 C2 N4 . 2_665 120.7(4) ?
O8 C2 N4 . . 120.7(4) ?
N4 C2 N4 . 2_665 118.6(8) ?
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 O5 . 2.740(4) ?
Sr1 O7 . 2.573(3) ?
Sr1 O4 . 2.624(3) ?
Sr1 O4 3 2.629(3) ?
Sr1 O8 . 2.604(3) ?
Sr1 O1 . 2.793(4) ?
Sr1 O2 4_645 2.723(3) ?
Sr1 O2 . 2.622(3) ?
Sr1 O6 3 2.847(5) ?
Sr1 O3 4_645 2.731(4) ?
Sr1 N3 . 3.088(4) ?
Sr1 N1 . 3.097(4) ?
O5 N3 . 1.241(5) ?
O7 C1 . 1.274(11) ?
O4 N3 . 1.272(5) ?
O8 C2 . 1.264(10) ?
O1 N1 . 1.243(6) ?
O2 N1 . 1.265(5) ?
O6 N3 . 1.232(5) ?
O3 N1 . 1.239(6) ?
C1 N2 . 1.322(7) ?
C1 N2 2_665 1.322(7) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N4 C2 . 1.322(7) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
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
N4 H4A O3 4_645 0.86 2.44 2.956(6) 118.9
N4 H4B O5 6_654 0.86 2.29 3.086(6) 153.5
N4 H4B O6 6_654 0.86 2.59 3.304(7) 141.3
N2 H2A O6 3 0.86 2.50 3.020(6) 119.7
N2 H2B O1 8_645 0.86 2.33 3.139(7) 157.4
N2 H2B O3 8_645 0.86 2.57 3.312(6) 144.9
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
Sr1 O5 N3 O4 . . . . 5.5(4) ?
Sr1 O5 N3 O6 . . . . -175.1(4) ?
Sr1 O7 C1 N2 2_665 . . . -117.6(4) ?
Sr1 O7 C1 N2 2_665 . . 2_665 62.4(4) ?
Sr1 O7 C1 N2 . . . . 62.4(4) ?
Sr1 O7 C1 N2 . . . 2_665 -117.6(4) ?
Sr1 O4 N3 Sr1 3_455 . . . -168.9(2) ?
Sr1 O4 N3 Sr1 . . . 3_455 168.9(2) ?
Sr1 O4 N3 O5 . . . . -5.8(4) ?
Sr1 O4 N3 O5 3_455 . . . -174.7(3) ?
Sr1 O4 N3 O6 3_455 . . . 5.9(5) ?
Sr1 O4 N3 O6 . . . . 174.8(4) ?
Sr1 O8 C2 N4 2_665 . . 2_665 62.5(3) ?
Sr1 O8 C2 N4 . . . . 62.5(3) ?
Sr1 O8 C2 N4 2_665 . . . -117.5(3) ?
Sr1 O8 C2 N4 . . . 2_665 -117.5(3) ?
Sr1 O1 N1 O2 . . . . 14.2(4) ?
Sr1 O1 N1 O3 . . . . -165.2(4) ?
Sr1 O2 N1 Sr1 4_655 . . . -166.7(2) ?
Sr1 O2 N1 Sr1 . . . 4_655 166.7(2) ?
Sr1 O2 N1 O1 . . . . -15.3(4) ?
Sr1 O2 N1 O1 4_655 . . . 178.0(3) ?
Sr1 O2 N1 O3 . . . . 164.1(3) ?
Sr1 O2 N1 O3 4_655 . . . -2.6(4) ?
Sr1 O6 N3 O5 3_455 . . . 175.3(4) ?
Sr1 O6 N3 O4 3_455 . . . -5.3(4) ?
Sr1 O3 N1 Sr1 4_655 . . . 68.3(14) ?
Sr1 O3 N1 O1 4_655 . . . -178.0(3) ?
Sr1 O3 N1 O2 4_655 . . . 2.6(4) ?