#------------------------------------------------------------------------------
#$Date: 2024-08-31 05:05:18 +0300 (Sat, 31 Aug 2024) $
#$Revision: 294313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023244.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_2023244
loop_
_publ_author_name
'Seidel, R\"udiger W.'
'Kolev, Tsonko M.'
_publ_section_title
;
Crystal structure of propane-1,3-diaminium squarate dihydrate
;
_journal_coeditor_code PK2708
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 973
_journal_page_last 975
_journal_paper_doi 10.1107/S2056989024008235
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C3 H12 N2 2+, C4 O4 2-, 2H2 O'
_chemical_formula_moiety 'C3 H12 N2 2+, C4 O4 2-, 2(H2 O)'
_chemical_formula_sum 'C7 H16 N2 O6'
_chemical_formula_weight 224.22
_chemical_name_common
;
Propane-1,3-diaminium squarate dihydrate
;
_chemical_name_systematic
;
Propane-1,3-diaminium 3,4-dioxocyclobutene-1,2-diolate dihydrate
;
_space_group_crystal_system tetragonal
_space_group_IT_number 100
_space_group_name_Hall 'P 4 -2ab'
_space_group_name_H-M_alt 'P 4 b m'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.2716(2)
_cell_length_b 11.2716(2)
_cell_length_c 4.33100(10)
_cell_measurement_reflns_used 5992
_cell_measurement_temperature 105(2)
_cell_measurement_theta_max 28.6740
_cell_measurement_theta_min 3.5970
_cell_volume 550.249(19)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis system (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 105(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0273
_diffrn_reflns_av_unetI/netI 0.0115
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -5
_diffrn_reflns_number 11463
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.857
_diffrn_reflns_theta_min 3.615
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.118
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.92833
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
[ABSPACK in CrysAlisPro (Rigaku OD, 2023)]
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.353
_exptl_crystal_description block
_exptl_crystal_F_000 240
_exptl_crystal_size_max 0.230
_exptl_crystal_size_mid 0.160
_exptl_crystal_size_min 0.110
_refine_diff_density_max 0.379
_refine_diff_density_min -0.131
_refine_ls_abs_structure_details
;
Flack x determined using 298 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.1(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.093
_refine_ls_hydrogen_treatment refxyz
_refine_ls_matrix_type full
_refine_ls_number_parameters 54
_refine_ls_number_reflns 745
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.092
_refine_ls_R_factor_all 0.0282
_refine_ls_R_factor_gt 0.0268
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0690
_refine_ls_wR_factor_ref 0.0702
_reflns_number_gt 721
_reflns_number_total 745
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file pk2708.cif
_cod_data_source_block I
_cod_original_cell_volume 550.25(2)
_cod_database_code 2023244
_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 0.973
_shelx_estimated_absorpt_t_max 0.987
_shelx_hkl_file
;
0 0 -5 628.783 194.840 6
0 0 -5 217.935 142.707 9
0 0 -4 106345. 1808.76 6
0 0 -4 110996. 1832.22 9
0 0 -3 129720. 1674.38 6
0 0 -3 135180. 1443.99 12
0 0 -3 131711. 1690.49 9
0 0 -2 99726.9 1176.70 6
0 0 -2 100435. 1007.77 12
0 0 -2 100033. 1172.83 9
0 0 -1 353950. 1538.34 6
0 0 -1 346744. 1523.80 9
0 0 1 352957. 1532.60 5
0 0 1 352774. 1169.91 7
0 0 1 343036. 1317.05 12
0 0 1 351761. 1467.53 11
0 0 2 101060. 882.519 7
0 0 2 98178.4 1160.78 5
0 0 2 98547.6 1114.01 11
0 0 3 129688. 1679.70 5
0 0 3 128485. 1228.26 7
0 0 3 130515. 1598.63 11
0 0 4 110746. 1849.98 5
0 0 4 106392. 1723.65 11
0 0 5 206.679 146.989 5
0 0 5 690.889 179.540 11
1 0 -5 118.762 126.472 6
0 1 -5-29.1218 142.527 6
-1 0 -5-158.480 160.906 6
0 -1 -5 6.06305 125.905 6
1 0 -5 413.639 196.744 9
-1 0 -5 106.064 124.544 9
0 1 -5 346.069 183.477 9
0 -1 -5 104.075 141.898 9
0 1 -4 149.782 127.928 6
0 -1 -4 14.2503 89.2758 6
1 0 -4-56.2106 93.3280 6
-1 0 -4-98.9831 120.028 6
0 1 -4 18.6667 80.3864 12
1 0 -4-105.922 152.013 9
-1 0 -4 55.3843 116.597 9
0 -1 -4 35.0673 107.091 9
0 1 -4 59.4035 110.906 9
1 0 -3 61.3371 78.8878 6
0 1 -3-39.8238 85.0775 6
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1 0 -3-5.84336 28.9467 1
0 1 -3 8.42212 15.4668 1
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1 0 -3 104.506 93.2208 12
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0 -1 -3-19.6197 99.1884 9
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1 0 -3-68.5565 101.170 9
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0 -1 -2 114.404 86.6312 6
0 1 -2-5.54894 55.1333 6
1 0 -2 60.3935 72.2025 6
1 0 -2 16.3942 30.4445 1
0 1 -2 16.6735 53.3052 12
1 0 -2-14.7681 60.5747 12
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0 -1 -2 16.3704 72.2213 9
1 0 -2 167.115 85.3466 9
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0 1 -1 215.116 41.0891 7
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1 0 -1 80.1366 57.0569 6
1 0 -1 76.2190 45.0527 7
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0 -1 -1 143.558 46.3810 11
0 1 -1 127.288 45.3315 12
1 0 -1 212.111 71.0006 12
0 1 -1 98.3812 56.7164 9
0 -1 -1 31.0970 44.8549 9
1 0 -1 108.087 59.9658 9
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0 -1 1 109.410 36.0559 7
1 0 1 109.186 36.0802 12
0 1 1 184.055 49.2989 11
-1 0 1 112.884 45.5695 11
1 0 1 97.4058 41.9310 11
0 -1 1 102.787 49.7673 11
0 -1 1 127.486 59.8896 5
-1 0 1 184.085 57.0331 5
0 1 1 176.636 32.1488 1
0 1 1 192.267 61.4215 5
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0 1 2 105.260 51.5260 7
0 -1 2 40.6900 38.9996 7
1 0 2-20.4508 33.6238 7
0 -1 2 16.0611 64.7532 11
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0 -1 2 0.39769 63.3573 5
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1 0 3-26.3176 38.7334 7
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0 -1 3 25.7655 89.8144 5
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1 0 3-63.5872 86.9186 5
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0 -1 3-29.4645 75.7045 11
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0 1 4-14.1211 94.4596 11
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2 0 -5 3584.48 404.473 9
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2 0 -2 136628. 1375.97 12
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2 0 0 21004.2 317.353 2
2 0 0 22138.8 294.499 3
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0 2 3 10403.8 440.988 11
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0 -2 4 4577.39 387.837 5
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2 -1 -4 1537.04 236.467 6
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12 8 0 867.810 243.413 5
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8 -12 0 687.586 206.837 10
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8 -12 1 144.134 133.842 2
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13 -1 2 2013.29 315.934 3
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13 1 2 1254.34 267.730 11
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13 -1 2 1409.99 273.859 10
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2 13 -2 381.840 128.250 5
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2 -13 -2 393.143 204.082 2
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13 2 1 979.574 189.075 11
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13 -3 1 2832.11 360.140 3
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13 4 2 574.578 147.921 5
4 13 2 330.966 190.819 11
4 13 2 297.350 177.499 12
4 -13 2 314.773 166.834 10
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13 -5 1 2299.40 347.874 3
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13 5 1 2461.54 359.838 5
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5 13 1 2143.07 343.341 11
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13 5 1 2121.53 338.556 11
13 -5 1 2311.28 363.761 10
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5 -13 1 2084.69 327.796 8
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13 5 2 1357.37 259.642 3
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13 6 0 4751.48 482.266 5
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6 13 0 4910.95 494.434 12
13 6 0 3982.79 432.619 11
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13 6 1 2255.56 358.803 5
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13 7 -1 7052.08 599.982 11
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13 7 0 2750.06 399.217 5
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7 13 0 3431.82 430.891 12
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7 13 1 7033.70 575.770 12
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0 -14 0 35406.7 1229.53 4
14 0 0 35190.1 1306.44 1
0 14 0 35937.9 1331.22 12
0 -14 0 33086.2 1199.16 8
-14 0 0 31890.8 1250.53 9
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-14 0 1 829.900 237.325 7
0 -14 1 1275.35 273.789 4
14 0 1 935.219 229.029 1
14 0 1 1268.09 243.286 3
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1 -14 -1 6846.82 531.907 2
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-14 1 0 424.025 151.066 7
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1 -14 0 275.029 173.910 4
14 -1 0 538.780 197.209 1
14 1 0 426.632 194.431 1
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1 14 0 329.762 167.908 12
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1 -14 0 331.220 164.602 8
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14 -3 0 1277.33 239.795 3
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3 -14 0 1200.43 272.150 8
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14 -4 1 226.030 159.142 3
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14 5 -1 789.346 222.808 5
14 5 0 1773.52 294.380 5
5 -14 0 2054.44 305.300 2
14 -5 0 2371.62 351.746 3
-14 -5 0 2009.12 329.495 9
6 -14 0 191.472 124.123 2
0 -15 0 265.509 134.371 8
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-15 -1 0 869.296 251.085 7
15 -1 1 4325.22 457.144 3
-2 -15 0 4979.29 498.515 4
0 0 0 0.00 0.00 0
TITL diaminopropan in P4bm
REM P4bm (#100 in standard setting)
CELL 0.71073 11.271633 11.271633 4.331041 90.0000 90.0000 90.0000
ZERR 1.00 0.000179 0.000179 0.000126 0.0000 0.0000 0.0000
LATT -1
SYMM -x,-y, z
SYMM -y, x, z
SYMM y,-x, z
SYMM x+1/2,-y+1/2, z
SYMM -x+1/2, y+1/2, z
SYMM -y+1/2,-x+1/2, z
SYMM y+1/2, x+1/2, z
SFAC C H N O
UNIT 14.00 32.00 4.00 12.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 20697
_shelx_res_file
;
TITL diaminopropan in P4bm
diaminopropan.res
created by SHELXL-2019/3 at 13:14:04 on 05-Aug-2024
CELL 0.71073 11.2716 11.2716 4.3310 90.000 90.000 90.000
ZERR 2.00 0.0002 0.0002 0.0001 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, Z
SYMM - Y, X, Z
SYMM Y, - X, Z
SYMM 1/2 + X, 1/2 - Y, Z
SYMM 1/2 - X, 1/2 + Y, Z
SYMM 1/2 - Y, 1/2 - X, Z
SYMM 1/2 + Y, 1/2 + X, Z
SFAC C H N O
UNIT 14 32 4 12
MERG 2
FMAP 2
PLAN 20
SIZE 0.110 0.160 0.230
ACTA
CONF
BOND $H
EQIV $5 x+1/2, -y+1/2, z
HTAB C2 O1_$5
HTAB N1 O2
EQIV $6 x+1/2, -y+1/2, z+1
HTAB N1 O1_$6
HTAB O2 O1
L.S. 10
TEMP -168.00
WGHT 0.045000 0.062500
FVAR 9.10650
C1 1 0.005119 0.091996 0.016135 11.00000 0.01145 0.01194 =
0.01959 0.00173 -0.00253 0.00020
C2 1 0.421955 0.078045 0.529414 10.50000 0.01444 0.01444 =
0.01234 0.00050 -0.00050 0.00057
H2 2 0.470311 0.128115 0.407279 11.00000 -1.20000
C3 1 0.500000 0.000000 0.730962 10.25000 0.01317 0.01317 =
0.01238 0.00000 0.00000 0.00049
H3 2 0.548007 0.048007 0.850621 10.50000 -1.20000
N1 3 0.343774 0.156226 0.717343 10.50000 0.01168 0.01168 =
0.01436 0.00131 -0.00131 0.00035
H1A 2 0.301145 0.198855 0.600735 10.50000 -1.20000
H1B 2 0.390200 0.202633 0.834163 11.00000 -1.20000
O1 4 0.011599 0.202944 0.016523 11.00000 0.01485 0.00982 =
0.03164 0.00138 -0.00644 -0.00035
O2 4 0.217363 0.282637 0.282683 10.50000 0.01974 0.01974 =
0.03370 0.01170 -0.01170 -0.00714
H2A 2 0.155578 0.260751 0.191151 11.00000 -1.20000
HKLF 4
REM diaminopropan in P4bm
REM wR2 = 0.0702, GooF = S = 1.093, Restrained GooF = 1.092 for all data
REM R1 = 0.0268 for 721 Fo > 4sig(Fo) and 0.0282 for all 745 data
REM 54 parameters refined using 1 restraints
END
WGHT 0.0450 0.0625
REM Highest difference peak 0.379, deepest hole -0.131, 1-sigma level 0.043
Q1 1 0.0593 0.0543 0.0102 11.00000 0.05 0.38
Q2 1 0.4649 0.0351 0.6191 10.50000 0.05 0.15
Q3 1 0.0145 0.1557 0.0749 11.00000 0.05 0.15
Q4 1 -0.0430 0.2546 0.1235 11.00000 0.05 0.14
Q5 1 -0.0413 0.2317 0.0075 11.00000 0.05 0.14
Q6 1 0.0664 0.2329 -0.0663 11.00000 0.05 0.13
Q7 1 0.2670 0.2330 0.3059 10.50000 0.05 0.12
Q8 1 0.0563 0.2278 0.1072 11.00000 0.05 0.11
Q9 1 0.0070 0.1894 0.2328 11.00000 0.05 0.09
Q10 1 0.0511 0.1678 -0.1509 11.00000 0.05 0.09
Q11 1 0.6579 0.1579 0.7114 10.50000 0.05 0.09
Q12 1 0.2395 0.2605 0.0335 10.50000 0.05 0.08
Q13 1 0.2071 0.2929 0.0137 10.50000 0.05 0.08
Q14 1 0.0093 0.2970 0.0049 11.00000 0.05 0.08
Q15 1 0.1549 0.3451 0.4567 10.50000 0.05 0.08
Q16 1 0.3863 0.1137 0.6464 10.50000 0.05 0.08
Q17 1 0.2110 0.2890 0.5233 10.50000 0.05 0.08
Q18 1 0.5518 0.0518 0.7248 10.50000 0.05 0.08
Q19 1 0.5495 0.0495 0.9482 10.50000 0.05 0.08
Q20 1 0.0562 0.2337 -0.2878 11.00000 0.05 0.07
;
_shelx_res_checksum 7890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+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
C C1 0.00512(11) 0.09200(10) 0.0161(4) 0.0143(3) Uani d 1 . .
C C2 0.42195(10) 0.07805(10) 0.5294(5) 0.0137(4) Uani d 1 . .
H H2 0.4703(15) 0.1281(16) 0.407(5) 0.016 Uiso d 1 . .
C C3 0.500000 0.000000 0.7310(7) 0.0129(5) Uani d 1 . .
H H3 0.5480(17) 0.0480(17) 0.851(6) 0.015 Uiso d 1 . .
N N1 0.34377(9) 0.15623(9) 0.7173(4) 0.0126(3) Uani d 1 . .
H H1A 0.3011(18) 0.1989(18) 0.601(7) 0.015 Uiso d 1 . .
H H1B 0.3902(15) 0.2026(15) 0.834(5) 0.015 Uiso d 1 . .
O O1 0.01160(8) 0.20294(8) 0.0165(3) 0.0188(3) Uani d 1 . .
O O2 0.21736(10) 0.28264(10) 0.2827(4) 0.0244(4) Uani d 1 . .
H H2A 0.1556(18) 0.2608(18) 0.191(5) 0.029 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
C1 0.0114(5) 0.0119(6) 0.0196(5) 0.0002(4) -0.0025(5) 0.0017(7)
C2 0.0144(5) 0.0144(5) 0.0123(7) 0.0006(6) -0.0005(6) 0.0005(6)
C3 0.0132(7) 0.0132(7) 0.0124(11) 0.0005(9) 0.000 0.000
N1 0.0117(5) 0.0117(5) 0.0144(6) 0.0004(5) -0.0013(5) 0.0013(5)
O1 0.0149(4) 0.0098(4) 0.0316(5) -0.0004(3) -0.0064(5) 0.0014(5)
O2 0.0197(5) 0.0197(5) 0.0337(9) -0.0071(6) -0.0117(5) 0.0117(5)
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'
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
O1 C1 C1 . 3 135.16(13) ?
O1 C1 C1 . 4 134.84(13) ?
C1 C1 C1 3 4 89.9990(10) ?
N1 C2 C3 . . 111.80(18) ?
N1 C2 H2 . . 107.1(11) ?
C3 C2 H2 . . 109.4(11) ?
N1 C2 H2 . 7 107.1(11) ?
C3 C2 H2 . 7 109.4(11) ?
H2 C2 H2 . 7 112(2) ?
C2 C3 C2 . 2_655 109.9(2) ?
C2 C3 H3 . . 108.8(8) ?
C2 C3 H3 2_655 . 108.8(8) ?
C2 C3 H3 . 2_655 108.8(8) ?
C2 C3 H3 2_655 2_655 108.8(8) ?
H3 C3 H3 . 2_655 112(3) ?
C2 N1 H1A . . 110(2) ?
C2 N1 H1B . . 108.0(11) ?
H1A N1 H1B . . 109.7(14) ?
C2 N1 H1B . 7 108.0(11) ?
H1A N1 H1B . 7 109.7(14) ?
H1B N1 H1B . 7 111(2) ?
H2A O2 H2A . 7 105(3) ?
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
C1 O1 . 1.2527(14) ?
C1 C1 3 1.4687(15) ?
C1 C1 4 1.4687(15) ?
C2 N1 . 1.488(2) ?
C2 C3 . 1.520(3) ?
C2 H2 . 0.946(19) ?
C2 H2 7 0.946(19) ?
C3 H3 . 0.92(3) ?
C3 H3 2_655 0.92(3) ?
N1 H1A . 0.85(3) ?
N1 H1B . 0.896(19) ?
N1 H1B 7 0.896(19) ?
O2 H2A . 0.84(2) ?
O2 H2A 7 0.84(2) ?
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
C2 H2 O1 5 0.946(19) 2.590(19) 3.4712(18) 155.1(14) ?
N1 H1A O2 . 0.85(3) 1.92(3) 2.758(2) 171(3) yes
N1 H1B O1 5_556 0.896(19) 1.905(18) 2.7887(12) 168.4(17) yes
O2 H2A O1 . 0.84(2) 1.91(2) 2.7413(13) 175(2) 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
N1 C2 C3 C2 . . . 2_655 180.000000 ?