#------------------------------------------------------------------------------
#$Date: 2024-03-27 05:26:18 +0200 (Wed, 27 Mar 2024) $
#$Revision: 290677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023072.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_2023072
loop_
_publ_author_name
'Florez-Mu\~noz, Valentina'
'Guerrero, Andres Felipe'
'Macias, Mario'
'Illicachi, Luis Alberto'
'D'Vries, Richard'
_publ_section_title
;
Synthesis, characterization and supramolecular analysis for
(E)-3-(pyridin-4-yl)acrylic acid
;
_journal_coeditor_code EX2082
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002627
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C8 H7 N O2'
_chemical_formula_moiety 'C8 H7 N O2'
_chemical_formula_sum 'C8 H7 N O2'
_chemical_formula_weight 149.15
_chemical_melting_point 553
_chemical_name_common
;
(E)-3-(Pyridin-4-yl)acrylic acid
;
_chemical_name_systematic
;
(E)-3-(Pyridin-4-yl)prop-2-enoic acid
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 67.271(17)
_cell_angle_beta 83.403(17)
_cell_angle_gamma 73.006(17)
_cell_formula_units_Z 2
_cell_length_a 6.6279(15)
_cell_length_b 7.3272(12)
_cell_length_c 8.2308(15)
_cell_measurement_reflns_used 1657
_cell_measurement_temperature 291
_cell_measurement_theta_max 74.8530
_cell_measurement_theta_min 6.7880
_cell_volume 352.58(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 291
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas'
_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 0.0346
_diffrn_reflns_av_unetI/netI 0.0368
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 3635
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.601
_diffrn_reflns_theta_min 5.828
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.854
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.83115
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.405
_exptl_crystal_description prismatic
_exptl_crystal_F_000 156
_exptl_crystal_size_max 0.09
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.144
_refine_diff_density_min -0.273
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 104
_refine_ls_number_reflns 1461
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.037
_refine_ls_R_factor_all 0.0564
_refine_ls_R_factor_gt 0.0491
_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^)+(0.0977P)^2^+0.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1393
_refine_ls_wR_factor_ref 0.1527
_reflns_number_gt 1243
_reflns_number_total 1461
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ex2082.cif
_cod_data_source_block I
_cod_original_cell_volume 352.57(13)
_cod_database_code 2023072
_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 0.628
_shelx_estimated_absorpt_t_max 0.935
_shelx_hkl_file
;
0 0 -1 50.5447 16.2888 1
0 0 1 67.1400 16.5946 2
0 0 2 44559.0 998.517 2
0 0 3 2101.00 173.290 2
0 0 4 5037.35 334.577 2
0 0 5 5012.24 387.785 2
0 0 -6 66.2761 26.0288 22
0 0 6 143.726 73.8685 2
0 0 -6 77.8086 23.0931 13
0 0 -7 592.338 76.7234 22
0 0 -7 581.515 72.1387 13
0 0 -8 1977.32 132.661 22
0 0 -8 1921.98 130.516 13
0 0 -9 89.7223 21.9593 13
0 0 -9 96.7583 22.5127 22
0 1 -9 65.5920 14.4393 22
0 1 -8 12456.1 364.609 22
0 1 -8 12248.8 352.720 13
0 1 -7 4860.71 221.692 13
0 1 -7 4937.18 229.413 22
0 1 -6 7188.12 278.535 13
0 -1 6 6538.45 518.751 2
0 1 -6 7206.64 287.335 22
0 1 -5 207.541 81.2942 5
0 -1 5 522.850 127.362 2
0 -1 4 2074.86 221.839 2
0 -1 3 19732.8 659.688 2
0 -1 2 9753.75 360.659 2
0 -1 1 4300.30 169.974 2
0 -1 0 150.836 15.2879 2
0 1 0 171.050 29.6664 3
0 1 0 149.510 24.8621 1
0 1 0 161.264 30.7496 5
0 1 1 11145.3 308.470 3
0 1 1 11654.6 273.402 2
0 1 1 11284.3 287.637 5
0 1 2 9318.70 310.350 2
0 1 3 15477.4 515.814 2
0 1 4 1531.08 172.292 2
0 1 5 9794.47 536.619 2
0 -1 -6 12594.4 386.585 13
0 1 6 14160.9 742.723 2
0 1 7 4575.21 223.971 6
0 -1 -7 4706.49 220.451 22
0 -1 -7 4770.02 220.726 13
0 1 8 11723.5 385.527 6
0 -1 -8 13030.2 396.848 13
0 -1 -8 12542.7 394.333 22
0 -1 -9-26.3989 17.4945 22
0 -1 -9-6.81564 10.3152 13
0 2 -8 742.958 49.9519 13
0 2 -8 931.032 65.9483 22
0 2 -7 1391.76 105.327 22
0 2 -7 1009.20 83.8546 13
0 2 -6 41.3292 21.8788 13
0 2 -6-8.84245 19.8915 22
0 2 -5 826.912 174.660 5
0 2 -5 867.635 89.8969 22
0 2 -5 959.523 89.6103 13
0 2 -5 939.045 94.8666 17
0 2 -4 418.467 119.031 5
0 -2 4 436.055 105.645 2
0 2 -3 1086.63 175.169 5
0 -2 3 1171.56 148.463 2
0 -2 2 28016.8 781.336 2
0 2 -2 30777.3 941.947 5
0 2 -1 209.195 56.2479 5
0 -2 1 181.733 34.9697 2
0 2 0 814163. 13866.3 3
0 -2 0 729634. 13634.0 2
0 2 1 1843.71 68.8283 2
0 2 1 2178.41 140.569 5
0 2 1 1949.07 145.610 3
0 2 2 1689.92 121.442 5
0 2 2 1673.79 137.965 4
0 2 2 1523.92 103.793 2
0 2 3 56039.9 1320.58 4
0 2 3 53659.8 1245.42 2
0 2 4 46789.3 1272.70 4
0 2 4 47614.8 1238.20 2
0 2 5 18444.5 754.585 2
0 2 5 18664.2 774.057 4
0 2 6-42.2604 43.7500 4
0 2 6 54.6711 47.2164 2
0 2 7-7.16807 13.5573 6
0 -2 -7-25.3032 22.8137 22
0 2 7-54.0627 52.2542 2
0 -2 -7-19.2252 20.7931 13
0 -2 -8 334.021 55.1084 13
0 2 8 380.645 61.8032 6
0 -2 -8 336.960 53.5477 22
0 -2 -9 4.85890 9.43631 22
0 -2 -9 66.5718 21.7225 13
0 2 9 76.5944 25.1013 6
0 2 9 63.6768 19.5657 12
0 -2 -10 411.791 36.0017 13
0 3 -7 1451.68 89.7708 14
0 3 -7 1434.58 87.2287 22
0 3 -6 818.872 81.1035 22
0 3 -5 369.087 63.4655 17
0 3 -5 304.399 52.8617 22
0 3 -5 371.386 55.4091 11
0 3 -4 7030.12 276.611 17
0 3 -4 6166.70 254.716 22
0 3 -4 5595.85 487.012 5
0 3 -4 7063.56 262.875 11
0 3 -3 6850.67 495.659 5
0 3 -2 1965.76 236.895 5
0 3 -1 412.040 99.2631 5
0 3 0 83.8538 41.9075 5
0 3 1 1761.29 181.133 4
0 3 1 1567.90 157.811 5
0 3 2 563.332 96.3533 4
0 3 2 667.415 96.3768 5
0 3 2 447.054 46.1070 2
0 3 3 4255.31 285.133 4
0 3 3 3779.58 210.453 2
0 3 3 4304.75 251.633 5
0 3 4 691.285 126.347 4
0 3 4 535.510 96.6570 2
0 3 5 9358.68 499.071 2
0 3 5 8373.40 505.462 4
0 3 6 2486.39 154.499 6
0 3 6 2310.94 278.346 2
0 3 6 2114.56 270.563 4
0 -3 -7 1934.81 123.698 13
0 3 7 1890.28 142.423 6
0 -3 -8 1551.04 111.755 13
0 3 8 1611.51 133.829 6
0 3 8 1580.14 120.233 12
0 -3 -9 258.130 38.8449 13
0 3 9 346.489 51.5320 10
0 3 9 291.461 43.2714 12
0 3 9 289.018 48.1399 6
0 3 10 226.209 29.9135 6
0 3 10 181.925 25.7928 10
0 4 -6 3.03633 9.01661 22
0 4 -6-4.43163 11.2861 14
0 4 -5 591.405 70.8192 17
0 4 -5 481.931 57.5051 22
0 4 -5 598.888 65.5749 11
0 4 -4 568.358 74.6518 17
0 4 -4 453.250 59.3285 22
0 4 -4 627.306 74.4560 11
0 4 -3 38.8529 45.5109 5
0 4 -3 49.2859 20.8279 11
0 4 -3 61.0827 23.9975 17
0 4 -2 1440.75 109.755 17
0 4 -2 1199.61 214.625 5
0 4 -1 264.845 96.7090 5
0 4 0 43388.5 1340.59 5
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0 4 2 15887.6 700.872 4
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0 4 3 42682.9 1257.02 4
0 4 4 31004.3 1065.83 4
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0 5 -1 1063.91 100.046 8
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0 5 0-10.7425 26.6520 10
0 5 0 15.8766 17.2330 17
0 5 1 53.5690 45.4997 5
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0 5 3 1403.84 230.040 4
0 5 3 1301.54 192.285 5
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0 5 5 739.040 81.8538 8
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0 5 5 846.560 88.9175 10
0 5 5 898.506 185.267 4
0 5 6 692.018 84.3265 17
0 5 6 732.991 81.1614 6
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0 5 6 772.649 87.2040 15
0 5 6 728.971 83.2611 8
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0 5 6 780.322 87.9208 12
0 5 7 715.794 80.9829 8
0 5 7 661.365 80.0328 12
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0 5 8 465.040 63.9271 6
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0 5 8 515.266 68.6977 10
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0 5 8 451.884 62.8233 17
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0 5 9 244.295 38.8970 17
0 5 9 211.855 31.2273 8
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0 6 -4 80.5547 18.2986 14
0 6 -3 81.8632 24.8885 11
0 6 -3 77.3335 23.4367 17
0 6 -3 57.3360 19.0144 19
0 6 -3 64.5334 20.9307 14
0 6 -2 109.040 32.6475 11
0 6 -2 99.1124 26.2293 14
0 6 -2 117.589 31.9028 17
0 6 -2 66.4538 21.8621 7
0 6 -1 717.967 81.3326 11
0 6 -1 699.730 81.0981 7
0 6 -1 737.718 81.6690 17
0 6 -1 684.317 79.3083 14
0 6 0 254.193 48.0095 8
0 6 0 158.888 39.5868 17
0 6 0 137.537 39.1261 7
0 6 0 100.893 27.7326 11
0 6 0 175.847 41.1181 14
0 6 1 97.7343 28.4294 11
0 6 1 91.8264 33.6833 7
0 6 1 34.5375 17.9817 8
0 6 1 49.5520 19.5459 17
0 6 1 72.6152 22.6923 10
0 6 1 76.7155 31.1615 14
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0 6 2 1737.37 125.790 14
0 6 2 1858.26 135.507 8
0 6 2 1900.46 133.280 17
0 6 2 1872.88 140.644 15
0 6 2 1843.90 131.587 10
0 6 2 1833.26 140.898 7
0 6 3 9799.97 342.772 10
0 6 3 9498.17 340.240 17
0 6 3 9322.86 354.591 15
0 6 3 9600.84 338.261 12
0 6 3 9536.44 338.460 8
0 6 3 8961.89 342.678 7
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0 6 4 4549.85 217.799 12
0 6 4 4328.17 231.756 15
0 6 4 4527.85 219.999 10
0 6 4 4470.92 221.207 8
0 6 4 4231.66 212.595 7
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0 6 5 1228.41 110.405 8
0 6 5 1218.23 108.842 12
0 6 5 1230.66 117.001 15
0 6 5 1169.53 108.948 10
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0 6 6 2111.24 146.245 10
0 6 6 1875.61 141.584 15
0 6 6 1885.12 135.921 8
0 6 6 1911.76 135.721 12
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0 6 7 923.221 92.8872 10
0 6 7 809.343 83.4983 17
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0 6 8 679.351 71.1372 10
0 6 8 650.476 65.2244 12
0 6 8 662.888 64.3289 8
0 6 8 499.558 54.1739 6
0 6 8 622.422 65.4026 17
0 6 9-1.78994 6.71447 8
0 6 9 10.4208 6.77808 6
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0 6 9-5.69311 7.49276 17
0 7 -2 23.8906 11.9448 11
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0 7 -2 29.0403 12.9838 17
0 7 -1 696.775 66.2397 7
0 7 -1 863.468 70.9726 17
0 7 -1 859.619 72.5152 11
0 7 -1 739.309 66.7388 14
0 7 0 28.1401 18.2351 11
0 7 0 23.4743 16.0810 14
0 7 0 49.1071 21.8233 7
0 7 0 33.2620 19.6793 17
0 7 1 153.685 37.3968 7
0 7 1 151.071 34.5389 14
0 7 1 146.644 37.2959 8
0 7 1 167.259 37.6519 17
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0 7 2-8.74140 17.1463 14
0 7 2-34.6469 29.8461 8
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0 7 3 446.204 60.6482 10
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0 7 3 413.700 61.1738 8
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0 7 4-22.1117 24.0191 12
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0 7 4-6.29310 11.4442 17
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0 7 5 30.5553 18.5030 17
0 7 5 5.76253 19.9045 12
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0 7 5-1.27885 13.4530 10
0 7 6 2480.35 141.914 8
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0 7 6 2102.29 131.688 17
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0 7 7 92.0654 23.9879 12
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0 8 1-10.4405 16.7755 7
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0 8 6 629.129 55.4898 12
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0 8 7 517.128 44.3859 10
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-1 8 5 838.480 64.2018 10
-1 8 5 310.885 33.4620 8
-1 8 4 102.711 25.7637 8
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-1 8 3-2.44141 12.0956 7
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-1 8 1-1.55729 8.98722 7
-1 7 8-49.9673 17.2111 10
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-1 7 7 73.1704 18.6904 12
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-1 7 6 311.253 47.8418 10
-1 7 6 227.814 36.3586 8
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-1 7 5 363.897 47.7476 7
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-1 7 5 525.666 65.2107 12
-1 7 4 737.514 79.9244 7
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-1 7 4 778.989 78.1412 8
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-1 7 4 735.307 68.3850 17
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-1 7 3 1768.42 122.558 14
-1 7 3 2280.74 141.286 10
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-1 7 3 2021.97 118.151 17
-1 7 3 1985.37 139.701 7
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-1 7 1 34.3755 12.3671 17
-1 7 0-9.39823 11.8376 17
-1 7 0-5.91252 14.1121 11
-1 7 0-3.54682 17.3562 7
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5 8 2 839.171 62.4393 7
5 8 3 2662.32 118.494 7
5 8 4 71.5774 15.4366 7
5 8 4 115.216 26.3785 16
5 8 5 77.2345 20.3664 16
-5 -8 -5 121.851 21.9149 9
5 8 6 847.574 59.7330 16
-5 -8 -6 948.731 58.0221 9
-6 4 3 358.053 36.6702 21
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-6 4 1 117.304 20.5771 21
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-6 3 4 304.628 37.8051 21
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-6 3 3 1425.46 96.9662 21
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-6 3 2 33.9631 17.4252 21
-6 3 2 12.4380 14.4507 15
-6 3 1 117.080 30.8248 21
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-6 3 0 2469.07 127.196 21
-6 3 0 2329.40 116.039 20
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-6 3 -1 511.326 47.1907 21
-6 3 -1 543.211 49.0813 20
-6 3 -2 18.6595 9.27985 11
-6 2 5 70.6061 22.3170 18
-6 2 5 79.3732 18.8305 6
-6 2 5 73.3857 20.7940 15
-6 2 4 13.8585 11.2457 21
-6 2 4-5.56394 12.8937 18
-6 2 4 5.24164 7.40156 6
-6 2 4 7.40985 18.9508 15
-6 2 3 416.297 56.8597 21
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-6 2 3 432.985 61.4821 15
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-6 2 2 68.8540 31.9160 9
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-6 2 0 137.635 32.5899 11
-6 2 0 142.660 35.5906 21
-6 2 0 128.616 31.3883 20
-6 2 -1 329.713 49.4543 11
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-6 2 -1 281.532 40.6585 20
-6 2 -2 232.158 40.9848 11
-6 2 -2 188.559 32.0723 21
-6 2 -3 146.701 30.7012 11
-6 2 -4 35.2200 12.8573 11
-6 1 6 197.436 27.0913 6
-6 1 6 172.406 28.9439 18
-6 1 5 945.986 75.5576 6
-6 1 5 939.395 83.3920 18
-6 1 5 869.364 73.0488 15
-6 1 4 295.224 50.7626 18
-6 1 4 258.201 44.5211 6
-6 1 4 279.015 55.1946 9
-6 1 4 246.205 46.5817 15
-6 1 3 536.348 65.2808 21
-6 1 3 555.013 72.4787 18
-6 1 3 604.787 86.1083 9
-6 1 3 579.996 78.6300 15
-6 1 2 548.416 74.2124 21
-6 1 2 707.095 92.5058 9
-6 1 2 691.585 85.1231 15
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-6 1 1 1580.45 127.161 15
-6 1 0 15151.9 445.652 11
-6 1 0 16415.2 478.997 21
-6 1 0 15552.5 475.658 9
-6 1 0 14296.8 442.623 15
-6 1 -1 2383.46 151.267 11
-6 1 -1 2281.76 150.175 21
-6 1 -2 33.7217 19.9227 11
-6 1 -2 22.3175 19.4287 21
-6 1 -3 36.0005 25.2621 11
-6 1 -3 8.31268 9.26750 21
-6 1 -4 18.0640 16.0533 11
-6 1 -5-6.25209 8.36914 11
6 -1 5-17.5765 10.8496 16
-6 0 6 348.499 36.3924 6
-6 0 6 352.018 41.6463 18
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-6 0 5 138.811 31.4895 6
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-6 0 4 80.0360 29.6115 18
-6 0 4 75.7012 29.8898 9
-6 0 4 62.0975 24.2082 15
-6 0 3 208.938 47.2920 18
-6 0 3 255.523 58.3559 9
-6 0 3 236.581 53.4342 15
-6 0 2 21.1443 18.4634 21
-6 0 2 6.45898 18.8598 9
-6 0 2 26.7794 22.6009 15
-6 0 1 1800.14 126.588 11
-6 0 1 2180.46 164.248 9
-6 0 0 790.856 89.6377 11
-6 0 0 954.269 109.363 9
-6 0 0 807.634 90.8624 15
-6 0 -1 865.474 96.5484 11
-6 0 -1 1005.44 102.101 9
-6 0 -2 793.354 90.2472 11
-6 0 -3 430.152 67.0501 11
-6 0 -4 12.9250 13.2308 11
-6 0 -5 178.215 36.5142 11
6 0 6 660.979 48.2332 16
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6 1 -6 55.5942 12.3839 13
-6 -1 5 412.175 49.2489 6
-6 -1 5 491.271 59.4453 18
-6 -1 5 353.846 40.7162 15
-6 -1 4 6.66959 17.8043 18
-6 -1 4 29.8148 21.5668 9
-6 -1 4 28.0498 20.2687 15
-6 -1 3 262.687 51.5639 18
-6 -1 3 334.426 64.4148 9
-6 -1 2 2313.68 154.611 18
-6 -1 2 2628.73 180.655 9
-6 -1 1 6410.74 297.854 9
-6 -1 0 34538.0 837.405 11
-6 -1 0 34841.9 880.215 9
-6 -1 -1 4363.64 229.739 11
-6 -1 -1 5022.71 248.139 9
-6 -1 -2 149.248 43.7561 11
-6 -1 -2 175.351 45.5384 9
-6 -1 -3 122.776 39.0408 11
-6 -1 -4 1009.82 97.7251 11
-6 -1 -5-6.57570 11.3553 11
6 1 5-31.4974 19.4376 16
-6 -1 -6 148.249 26.2626 11
6 1 6 196.071 32.2739 16
6 1 7 189.367 22.5482 16
-6 -2 5 30.5224 13.6707 18
-6 -2 5 26.4158 10.2339 6
-6 -2 4 1618.25 108.179 6
-6 -2 4 1857.91 127.378 18
-6 -2 4 1537.52 103.364 15
-6 -2 3 222.665 47.5286 18
-6 -2 3 236.352 48.1074 9
-6 -2 2 21.9736 17.7890 18
-6 -2 2 21.6661 19.3043 9
-6 -2 1 738.312 93.7077 9
-6 -2 0 2318.86 167.005 9
-6 -2 -1 1042.38 108.487 11
-6 -2 -1 1156.11 114.763 9
-6 -2 -2 524.575 77.9719 11
-6 -2 -2 510.903 77.4882 9
-6 -2 -3 74.5261 33.6148 11
6 2 3 58.3368 27.8321 16
-6 -2 -3 52.7091 22.1943 9
-6 -2 -4-18.5596 27.5063 11
6 2 4-20.9752 22.7858 16
-6 -2 -4 20.2889 15.6535 9
-6 -2 -5 1323.23 103.765 11
6 2 5 1381.23 107.560 16
-6 -2 -6 400.897 45.7676 11
6 2 6 609.630 63.4946 16
6 2 7 16.3688 11.1811 16
-6 -3 5 28.6906 11.3642 18
-6 -3 4-0.66636 14.5854 18
-6 -3 4-1.50130 7.65209 6
6 3 -3 2405.43 126.952 22
-6 -3 3 2330.41 148.780 18
6 3 -2 1629.16 113.888 22
-6 -3 2 1475.89 123.264 18
-6 -3 2 1420.95 118.057 9
6 3 -1 5775.38 237.547 22
-6 -3 1 5340.47 243.955 18
-6 -3 1 5394.64 254.001 9
-6 -3 0 20078.9 585.957 9
-6 -3 -1 3809.29 220.341 9
-6 -3 -2 3936.53 215.136 9
-6 -3 -3 327.594 59.7422 11
6 3 3 356.754 54.2339 16
-6 -3 -3 355.740 62.7820 9
-6 -3 -4 4413.96 220.071 11
-6 -3 -4 4975.96 230.305 9
6 3 4 4409.84 206.118 16
-6 -3 -5 14.5128 17.9156 11
6 3 5-15.8517 18.0470 16
-6 -3 -5-1.39578 10.5583 9
6 3 6 84.9462 26.1709 16
6 3 7 21.0837 15.3558 16
6 4 -4 3715.97 122.997 22
-6 -4 4 3789.70 147.344 18
6 4 -3 99.4686 26.5553 22
-6 -4 3 49.1504 21.4506 18
6 4 -2 62.6190 24.6694 22
6 4 -1 80.1509 27.6271 22
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6 4 0 1660.11 124.162 22
-6 -4 0 1400.16 122.162 9
-6 -4 -1 524.762 74.8645 9
-6 -4 -2-1.89066 21.6869 9
6 4 3 46.9377 21.3013 16
-6 -4 -3 70.4940 32.9447 9
6 4 4 126.503 33.8436 16
-6 -4 -4 173.772 44.2519 9
-6 -4 -5 2473.25 150.678 9
6 4 5 2117.18 137.722 16
6 4 6-10.6210 20.9412 16
-6 -4 -6-5.10581 10.3467 9
6 4 7-9.88222 15.6889 16
6 5 -3 934.284 59.7354 22
-6 -5 3 822.916 63.0167 18
6 5 -2-9.75762 15.3476 22
6 5 -1 433.525 56.0911 22
6 5 0 1399.51 107.760 22
-6 -5 0 1125.92 93.0849 9
-6 -5 -1 619.930 76.5461 9
-6 -5 -2 7569.60 296.028 9
6 5 3 799.271 78.6589 16
-6 -5 -3 915.854 96.3952 9
6 5 4 5974.07 241.747 16
-6 -5 -4 6757.29 273.491 9
6 5 5 107.766 31.6410 16
-6 -5 -5 112.746 34.2839 9
6 5 6 72.9550 24.1836 16
-6 -5 -6 72.2371 25.6110 9
-6 -5 -7 856.012 59.1853 9
6 5 7 898.796 67.3613 16
6 6 -2 22.0317 10.9159 22
-6 -6 2-11.6897 10.9397 18
6 6 -1 765.939 62.6585 22
6 6 0 475.033 54.7220 22
6 6 1 37.4370 15.8704 22
-6 -6 -2 130.353 31.5112 9
6 6 3 28.2355 16.8898 16
-6 -6 -3 94.6681 30.3747 9
-6 -6 -4 357.224 55.9440 9
6 6 4 374.998 52.6030 16
6 6 5 454.900 56.0717 16
-6 -6 -5 596.123 68.2141 9
6 6 6 1017.93 77.7560 16
-6 -6 -6 1090.59 82.6792 9
6 6 7 86.5466 19.6845 16
-6 -6 -7 90.2644 19.5815 9
6 7 0 105.084 19.8958 7
6 7 0 117.498 19.5451 22
6 7 1 4.79978 11.1911 7
6 7 1 3.44472 7.49838 22
6 7 2 1678.19 98.8083 7
6 7 2 1752.49 98.2031 22
6 7 3 676.738 60.5800 7
6 7 3 783.648 65.1859 22
6 7 3 730.774 59.8308 16
-6 -7 -3 780.723 61.2855 9
6 7 4 1837.26 102.779 16
-6 -7 -4 2035.26 108.112 9
6 7 5 147.291 28.5258 16
-6 -7 -5 160.806 29.5884 9
6 7 6 349.930 38.6552 16
-6 -7 -6 407.749 41.8362 9
-7 2 3 19.9805 9.01500 15
-7 2 2 45.4621 16.0767 21
-7 2 2 47.0144 13.3266 15
-7 2 1 438.035 45.7413 21
-7 2 0 467.052 45.1064 21
-7 2 -1 2482.15 95.4906 21
-7 1 4 15.9226 8.99603 15
-7 1 3 238.207 28.0134 21
-7 1 3 295.622 32.3449 6
-7 1 2 34.8063 16.6983 21
-7 1 2 11.6761 11.9503 9
-7 1 2 22.4706 13.3925 15
-7 1 1-2.48262 12.0997 21
-7 1 1 1.05403 10.4728 9
-7 1 1 11.0815 14.6413 15
-7 1 0 730.653 70.3079 21
-7 1 -1 173.216 30.3627 11
-7 1 -1 193.711 35.6359 21
-7 1 -2 193.193 31.5449 11
-7 1 -2 162.511 27.1578 21
-7 1 -3 11.6832 8.61006 11
-7 0 4 62.3837 17.2214 6
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-7 0 3 5.98796 8.74587 6
-7 0 3-6.06357 14.4489 9
-7 0 3 17.3413 17.0240 15
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-7 0 2 1076.68 99.5630 9
-7 0 2 1092.31 91.4513 15
-7 0 1 719.993 72.0205 21
-7 0 1 713.920 80.8151 9
-7 0 1 668.252 71.1667 15
-7 0 0 1374.61 105.620 21
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-7 0 -3 756.692 68.5253 11
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-7 0 -4 51.4078 16.9895 11
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-7 -1 3 2561.84 121.133 18
-7 -1 3 2973.88 153.896 9
-7 -1 3 2843.10 142.371 15
-7 -1 2 31.3384 26.4727 9
-7 -1 2 36.5663 20.2023 15
-7 -1 1 49.6088 20.8639 21
-7 -1 1 3.23618 21.2376 9
-7 -1 1 26.7257 18.7597 15
-7 -1 0 43.5860 23.1165 9
-7 -1 0 63.3766 25.1653 15
-7 -1 -1 583.874 73.3136 9
-7 -1 -1 434.513 54.4528 15
-7 -1 -2 100.176 31.5181 11
-7 -1 -2 135.302 33.6132 9
-7 -1 -3-4.25385 12.0719 11
-7 -1 -4 28.8784 17.1663 11
7 1 4 6.45215 9.72032 16
-7 -2 4 13.5072 9.28666 6
-7 -2 3-2.96127 8.55446 18
-7 -2 3 3.95230 12.0311 9
-7 -2 3-12.1734 12.1085 15
-7 -2 2 2163.42 138.725 9
-7 -2 1 29.0702 20.4769 9
-7 -2 0 608.128 79.7394 9
-7 -2 -1 1695.44 132.256 9
-7 -2 -2 682.307 79.4998 9
-7 -2 -3 3052.06 164.463 11
-7 -2 -3 2846.80 152.220 9
-7 -2 -4 297.018 47.8041 11
7 2 4 186.309 31.6380 16
7 2 5 1026.04 66.2404 16
-7 -3 3 4530.69 153.839 6
-7 -3 3 4994.47 163.395 18
-7 -3 3 5037.59 165.422 15
-7 -3 2 16.1366 8.52005 18
-7 -3 2 27.9084 17.8188 9
-7 -3 1 39.6733 21.8268 9
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-7 -3 -1 472.869 71.7179 9
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-7 -3 -3 227.858 44.7821 9
7 3 4-3.50870 13.0446 16
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7 3 5 96.4115 22.0464 16
7 3 6 270.559 30.4872 16
7 4 -2 378.411 35.0725 22
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7 4 -1 531.209 51.0992 22
-7 -4 1 508.363 56.3818 9
7 4 0 217.480 36.6625 22
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7 4 1 124.880 29.7781 22
-7 -4 -1 128.416 32.9092 9
-7 -4 -2-7.10020 14.2437 9
-7 -4 -3 3328.07 174.331 9
-7 -4 -4 532.284 62.7036 9
7 4 4 455.669 49.2075 16
-7 -4 -5 1527.89 91.5747 9
7 4 5 1402.73 83.9890 16
7 4 6 123.339 22.5834 16
7 5 -1-1.73452 8.35280 22
7 5 0 1551.17 90.9760 22
-7 -5 0 1327.12 83.5492 9
7 5 1 86.9954 21.3801 22
-7 -5 -1 88.3263 25.0550 9
-7 -5 -2 17.1450 12.7960 9
-7 -5 -3 136.805 33.3233 9
7 5 4 59.6002 16.9496 16
-7 -5 -4 118.870 27.7727 9
7 5 5 88.7726 19.8185 16
-7 -5 -5 103.054 23.0604 9
7 5 6 4.58716 6.45649 16
7 6 0 1134.07 62.6869 22
7 6 1 507.207 46.7371 22
7 6 2 36.7796 15.3585 22
-7 -6 -2 59.3912 17.1361 9
7 6 3 105.398 22.6388 22
-7 -6 -3 143.728 27.8399 9
-7 -6 -4 511.171 51.2573 9
7 6 4 389.972 36.3458 16
-7 -6 -5 365.353 39.1080 9
7 6 5 264.682 29.9179 16
-8 -1 1 294.233 35.8860 9
-8 -1 1 211.065 25.6632 15
-8 -1 0 139.971 21.9714 21
-8 -1 0 138.428 25.2180 9
-8 -1 -1 48.3768 15.3601 21
-8 -1 -2 3.89980 7.17191 21
-8 -2 1-13.0507 9.80177 9
-8 -2 1 6.18676 6.83451 15
-8 -2 0 4.59146 6.54574 21
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-8 -2 0-9.77316 10.1601 15
-8 -2 -1 601.146 49.4585 21
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-8 -2 -2 76.1670 17.6657 9
-8 -2 -3 16.6033 9.99912 21
-8 -3 1-12.6534 10.1824 9
-8 -3 1 5.07254 5.50267 15
-8 -3 0 762.494 61.1089 9
-8 -3 0 591.924 49.4389 15
-8 -3 -1 622.625 45.7498 21
-8 -3 -1 755.648 63.4565 9
-8 -3 -1 611.633 48.0243 15
-8 -3 -2 185.382 30.9045 9
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-8 -4 0 41.0072 14.2808 9
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-8 -4 -2 7.12260 7.33721 9
-8 -4 -3 110.868 21.8212 9
0 0 0 0.00 0.00 0
TITL 2023Uniandes_Cu_41_VFM4-RD_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 6.627878 7.327167 8.230754 67.2709 83.4030 73.0059
ZERR 2.00 0.001486 0.001246 0.001495 0.0168 0.0167 0.0173
LATT 1
SFAC C N O
UNIT 16.00 2.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 75131
_shelx_res_file
;
TITL
2023uniandes_cu_41_vfm4-rd_auto.res
created by SHELXL-2016/6 at 08:57:56 on 01-Mar-2024
CELL 1.54184 6.627878 7.327167 8.230754 67.2709 83.403 73.0059
ZERR 2 0.001486 0.001246 0.001495 0.0168 0.0167 0.0173
LATT 1
SFAC C H N O
UNIT 16 14 2 4
L.S. 10
PLAN 5
SIZE 0.08 0.1 0.6
TEMP 17.85
CONF
LIST 4
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.097700 0.021500
FVAR 11.87448
O1 4 0.481950 0.697355 0.645368 11.00000 0.06014 0.08510 =
0.05463 -0.03743 0.02091 -0.03662
O2 4 0.637385 0.813571 0.797216 11.00000 0.06314 0.09299 =
0.06443 -0.03895 0.01927 -0.04401
C2 1 0.311588 0.731743 0.899600 11.00000 0.04933 0.05211 =
0.04899 -0.02135 0.01254 -0.02251
AFIX 43
H2 2 0.211812 0.676180 0.879516 11.00000 -1.20000
AFIX 0
N1 3 -0.204754 0.728462 1.421309 11.00000 0.05447 0.05128 =
0.04628 -0.01971 0.01287 -0.01836
C5 1 0.118644 0.815915 1.313867 11.00000 0.05232 0.05277 =
0.04893 -0.02255 0.00558 -0.02176
AFIX 43
H5 2 0.228403 0.862808 1.329376 11.00000 -1.20000
AFIX 0
C4 1 0.114861 0.766408 1.166888 11.00000 0.04573 0.03960 =
0.04053 -0.01386 0.00554 -0.01221
C7 1 -0.208934 0.680544 1.280786 11.00000 0.04821 0.05720 =
0.05237 -0.02332 0.01010 -0.02241
AFIX 43
H7 2 -0.320055 0.632669 1.269716 11.00000 -1.20000
AFIX 0
C1 1 0.493683 0.753859 0.776470 11.00000 0.05077 0.04876 =
0.04508 -0.01673 0.00966 -0.02010
C3 1 0.286825 0.788356 1.036493 11.00000 0.04545 0.04676 =
0.04502 -0.01606 0.00581 -0.01677
AFIX 43
H3 2 0.386535 0.847081 1.051782 11.00000 -1.20000
AFIX 0
C8 1 -0.055174 0.699074 1.151145 11.00000 0.05132 0.05523 =
0.04535 -0.02399 0.00753 -0.02021
AFIX 43
H8 2 -0.065343 0.666782 1.054192 11.00000 -1.20000
AFIX 0
C6 1 -0.043254 0.794328 1.436496 11.00000 0.06213 0.05534 =
0.04581 -0.02487 0.00907 -0.01993
AFIX 43
H6 2 -0.038863 0.827444 1.534078 11.00000 -1.20000
AFIX 0
H1 2 0.599656 0.712767 0.561450 11.00000 0.09874
HKLF 4
REM
REM R1 = 0.0491 for 1243 Fo > 4sig(Fo) and 0.0564 for all 1461 data
REM 104 parameters refined using 0 restraints
END
WGHT 0.0977 0.0215
REM Highest difference peak 0.144, deepest hole -0.273, 1-sigma level 0.059
Q1 1 0.5000 1.0000 1.0000 10.50000 0.05 0.14
Q2 1 -0.0492 0.4778 1.0364 11.00000 0.05 0.13
Q3 1 -0.0682 0.5397 0.9574 11.00000 0.05 0.13
Q4 1 0.2996 0.5546 0.9217 11.00000 0.05 0.13
Q5 1 0.2395 0.8413 0.9239 11.00000 0.05 0.12
;
_shelx_res_checksum 93295
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.48195(18) 0.6974(2) 0.64537(15) 0.0609(4) Uani d 1 . .
O O2 0.63738(19) 0.8136(2) 0.79722(16) 0.0669(4) Uani d 1 . .
C C2 0.3116(2) 0.7317(2) 0.89960(18) 0.0484(4) Uani d 1 . .
H H2 0.211812 0.676180 0.879516 0.058 Uiso calc 1 . .
N N1 -0.20475(19) 0.72846(17) 1.42131(15) 0.0504(4) Uani d 1 . .
C C5 0.1186(2) 0.8159(2) 1.31387(18) 0.0490(4) Uani d 1 . .
H H5 0.228403 0.862808 1.329376 0.059 Uiso calc 1 . .
C C4 0.1149(2) 0.76641(18) 1.16689(16) 0.0426(3) Uani d 1 . .
C C7 -0.2089(2) 0.6805(2) 1.28079(19) 0.0507(4) Uani d 1 . .
H H7 -0.320055 0.632669 1.269716 0.061 Uiso calc 1 . .
C C1 0.4937(2) 0.75386(19) 0.77647(17) 0.0477(4) Uani d 1 . .
C C3 0.2868(2) 0.7884(2) 1.03649(18) 0.0456(3) Uani d 1 . .
H H3 0.386535 0.847081 1.051782 0.055 Uiso calc 1 . .
C C8 -0.0552(2) 0.6991(2) 1.15114(18) 0.0483(4) Uani d 1 . .
H H8 -0.065343 0.666782 1.054192 0.058 Uiso calc 1 . .
C C6 -0.0433(3) 0.7943(2) 1.43650(18) 0.0524(4) Uani d 1 . .
H H6 -0.038863 0.827444 1.534078 0.063 Uiso calc 1 . .
H H1 0.600(4) 0.713(4) 0.561(3) 0.099(8) 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
O1 0.0601(7) 0.0851(8) 0.0546(6) -0.0366(6) 0.0209(5) -0.0374(5)
O2 0.0631(7) 0.0930(9) 0.0644(7) -0.0440(6) 0.0193(5) -0.0389(6)
C2 0.0493(8) 0.0521(7) 0.0490(8) -0.0225(6) 0.0125(6) -0.0213(6)
N1 0.0545(7) 0.0513(6) 0.0463(6) -0.0184(5) 0.0129(5) -0.0197(5)
C5 0.0523(8) 0.0528(7) 0.0489(7) -0.0218(6) 0.0056(6) -0.0225(6)
C4 0.0457(7) 0.0396(6) 0.0405(7) -0.0122(5) 0.0055(5) -0.0139(5)
C7 0.0482(7) 0.0572(7) 0.0524(7) -0.0224(6) 0.0101(6) -0.0233(6)
C1 0.0508(7) 0.0488(7) 0.0451(7) -0.0201(5) 0.0097(5) -0.0167(5)
C3 0.0455(7) 0.0468(6) 0.0450(7) -0.0168(5) 0.0058(5) -0.0161(5)
C8 0.0513(7) 0.0552(7) 0.0453(7) -0.0202(6) 0.0075(5) -0.0240(5)
C6 0.0621(9) 0.0553(7) 0.0458(7) -0.0199(6) 0.0091(6) -0.0249(6)
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'
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
C1 O1 H1 . . 113.5(14) ?
C1 C2 H2 . . 118.9 ?
C3 C2 H2 . . 118.9 ?
C3 C2 C1 . . 122.27(14) ?
C6 N1 C7 . . 117.87(12) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C6 C5 C4 . . 119.18(13) ?
C5 C4 C3 . . 119.41(13) ?
C8 C4 C5 . . 117.36(12) ?
C8 C4 C3 . . 123.22(12) ?
N1 C7 H7 . . 118.6 ?
N1 C7 C8 . . 122.88(14) ?
C8 C7 H7 . . 118.6 ?
O1 C1 C2 . . 112.14(13) ?
O2 C1 O1 . . 124.20(13) ?
O2 C1 C2 . . 123.65(13) ?
C2 C3 C4 . . 125.60(14) ?
C2 C3 H3 . . 117.2 ?
C4 C3 H3 . . 117.2 ?
C4 C8 H8 . . 120.2 ?
C7 C8 C4 . . 119.52(12) ?
C7 C8 H8 . . 120.2 ?
N1 C6 C5 . . 123.17(12) ?
N1 C6 H6 . . 118.4 ?
C5 C6 H6 . . 118.4 ?
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
O1 C1 . 1.3135(17) ?
O1 H1 . 0.98(3) ?
O2 C1 . 1.2110(19) ?
C2 H2 . 0.9300 ?
C2 C1 . 1.4887(18) ?
C2 C3 . 1.322(2) ?
N1 C7 . 1.3374(18) ?
N1 C6 . 1.332(2) ?
C5 H5 . 0.9300 ?
C5 C4 . 1.3954(18) ?
C5 C6 . 1.386(2) ?
C4 C3 . 1.4729(19) ?
C4 C8 . 1.392(2) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.384(2) ?
C3 H3 . 0.9300 ?
C8 H8 . 0.9300 ?
C6 H6 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N1 1_654 0.99(3) 1.63(3) 2.6147(18) 177(3)
C5 H5 O2 2_677 0.93 2.57 3.336(2) 140
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 C7 C8 C4 . . . . 1.3(2) ?
C5 C4 C3 C2 . . . . 174.27(12) ?
C5 C4 C8 C7 . . . . -1.2(2) ?
C4 C5 C6 N1 . . . . -0.2(2) ?
C7 N1 C6 C5 . . . . 0.3(2) ?
C1 C2 C3 C4 . . . . -178.21(11) ?
C3 C2 C1 O1 . . . . -176.96(13) ?
C3 C2 C1 O2 . . . . 4.3(2) ?
C3 C4 C8 C7 . . . . 179.26(12) ?
C8 C4 C3 C2 . . . . -6.1(2) ?
C6 N1 C7 C8 . . . . -0.8(2) ?
C6 C5 C4 C3 . . . . -179.79(12) ?
C6 C5 C4 C8 . . . . 0.6(2) ?