#------------------------------------------------------------------------------
#$Date: 2019-10-05 06:58:11 +0300 (Sat, 05 Oct 2019) $
#$Revision: 219107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021784.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_2021784
loop_
_publ_author_name
'Zemtsova, Viktoria M.'
'Fedorov, Alexey Yu.'
'Fedorova, Elizaveta A.'
'Boa, Callum'
'Arkhipov, Sergey G.'
'Rychkov, Denis A.'
'Minkov, Vasily S.'
'Pulham, Colin R.'
'Boldyreva, Elena V.'
_publ_section_title
;
A novel crystal form of metacetamol: the first example of a hydrated form
;
_journal_coeditor_code CU3154
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619012981
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '2C8 H9 N O2, H2 O'
_chemical_formula_moiety '2(C8 H9 N O2), H2 O'
_chemical_formula_sum 'C16 H20 N2 O5'
_chemical_formula_weight 320.34
_chemical_name_common 'metacetamol hemihydrate'
_chemical_name_systematic
;
N-(3-Hydroxyphenyl)acetamide hemihydrate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_cell_angle_alpha 90
_cell_angle_beta 104.619(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.7626(4)
_cell_length_b 6.92827(14)
_cell_length_c 19.7011(4)
_cell_measurement_reflns_used 4399
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 24.2150
_cell_measurement_theta_min 1.7110
_cell_volume 1685.63(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 295(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku Xcalibur Ruby Gemini ultra'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0452
_diffrn_reflns_av_unetI/netI 0.0298
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 20645
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.679
_diffrn_reflns_theta_min 1.724
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.094
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.96830
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.262
_exptl_crystal_description block
_exptl_crystal_F_000 680
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.149
_refine_diff_density_min -0.148
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.029
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 274
_refine_ls_number_reflns 3209
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.029
_refine_ls_R_factor_all 0.0778
_refine_ls_R_factor_gt 0.0478
_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^)+(0.0471P)^2^+0.2986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1064
_refine_ls_wR_factor_ref 0.1206
_reflns_number_gt 2204
_reflns_number_total 3209
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file cu3154sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 1685.62(8)
_cod_database_code 2021784
_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 0.972
_shelx_estimated_absorpt_t_max 0.991
_shelx_hkl_file
;
0 0 2 6982.61 122.076 9
0 0 -2 7346.83 121.813 8
0 0 -2 7213.01 107.081 10
0 0 -2 7128.15 112.559 5
0 0 3 7.23456 16.7853 9
0 0 3 9.95164 12.8079 10
0 0 -3 25.9600 12.8214 10
0 0 -3 116.042 22.5491 8
0 0 -3 24.4914 13.9081 5
0 0 -4 12167.7 197.560 10
0 0 4 12899.0 203.600 10
0 0 -4 12032.9 208.922 5
0 0 -4 12103.2 225.041 8
0 0 4 11835.1 227.446 9
0 0 5 11.6263 20.3186 9
0 0 -5 20.4224 18.7492 3
0 0 -5 18.5620 22.8093 5
0 0 -5 28.7537 18.3668 10
0 0 -5 47.0147 28.4592 8
0 0 -6 14027.0 298.287 8
0 0 -6 14640.6 267.690 10
0 0 -6 14151.3 277.432 5
0 0 -6 14215.5 260.592 3
0 0 6 13929.4 302.071 9
0 0 -6 14044.4 226.063 11
0 0 -7-1.25124 21.9153 8
0 0 -7 1.15118 14.9800 11
0 0 -7 15.7405 20.8939 3
0 0 7 10.6180 20.8387 9
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0 0 -7-6.83664 18.0513 10
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0 0 -8 5596.69 219.650 8
0 0 -8 5802.15 165.573 11
0 0 -8 5878.57 195.946 3
0 0 -8 5988.08 197.656 10
0 0 -9 4.76337 16.1685 11
0 0 -9 30.8135 21.9786 3
0 0 9 16.5187 27.9900 9
0 0 -9 9.36506 19.4053 10
0 0 -9 32.5686 34.1010 8
0 0 10 1072.45 111.778 9
0 0 -10 1054.70 80.3522 11
0 0 -10 1010.86 107.231 8
0 0 -10 1126.64 96.4021 3
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0 0 -11-2.84243 12.8683 11
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0 0 -11 23.8167 21.2737 10
0 0 -11 37.5672 34.0424 3
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0 0 -12 4455.90 212.339 3
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0 0 -12 4462.74 213.940 10
0 0 13-10.8578 26.2913 9
0 0 -13 43.5280 41.3968 8
0 0 -13 13.1742 18.7551 11
0 0 -13 3.86471 26.8856 10
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0 0 14 2815.49 216.666 9
0 0 -14 3286.35 229.493 8
0 0 -14 3263.34 197.713 10
0 0 -15 26.0055 25.3660 10
0 0 15 8.13787 30.6005 9
0 0 -15 8.10723 15.5760 11
0 0 -15 13.5569 47.3185 8
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0 0 -16 11.2618 32.4742 10
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0 0 -16-4.36340 38.5814 8
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0 0 -17-1.11109 23.8886 3
0 0 -17 69.1262 54.0694 8
0 0 17 49.0943 56.3367 9
0 0 18 666.654 130.233 9
0 0 -18 659.871 121.490 8
0 0 -18 564.859 97.3774 10
0 0 -18 753.552 112.491 3
0 0 -19 15.2012 31.6980 10
0 0 -19 15.9359 30.0054 3
0 0 -19-7.66568 35.9348 8
0 0 19-8.19120 33.4355 9
0 0 -20 334.244 81.8514 3
0 0 20 241.590 89.7722 9
0 0 -20 354.047 83.0641 10
0 0 -20 283.168 91.9119 8
0 0 21-6.46109 42.3268 9
0 0 -21 1.98607 37.3224 8
0 0 -22 63.1627 39.3301 8
0 0 22 83.6623 67.8147 9
0 0 -23 181.975 93.1771 8
0 0 23-169.354 80.2859 9
0 1 0-5.77825 10.4961 4
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0 -1 0-7.51327 8.85206 7
0 -1 0 6.23130 10.3803 10
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0 1 0 1.94508 8.57118 10
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0 1 -2 1330.81 68.8412 6
0 -1 -3 2114.37 94.9218 7
0 -1 -3 2211.65 83.1127 9
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0 1 3 2084.29 79.6341 9
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0 -1 -4 11685.9 244.255 7
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0 1 -7 667.115 69.3315 3
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14 -3 -1 48.9669 54.3462 11
14 3 -1 77.8092 52.9956 11
-14 -3 0 211.244 92.3485 2
-14 3 0 75.0400 59.9987 2
14 3 0 48.2056 43.7864 11
-14 -3 -1 60.2522 53.9072 2
-14 3 -1 0.63516 39.2445 2
14 -3 1 67.5291 40.2878 11
14 3 1 5.69445 55.8270 11
-14 3 -2 38.7546 43.0269 3
-14 -3 -2 1.33974 48.4154 2
-14 3 -2-15.9181 35.3345 2
14 -3 2-17.4876 34.0335 11
14 3 2 67.4761 52.3783 11
-14 3 -3 42.7230 43.6105 3
-14 -3 -3 92.9556 66.9687 2
-14 3 -3-2.54318 42.8237 2
14 3 3 44.2843 60.4115 11
14 3 3 115.215 56.4341 9
-14 3 -4-22.2419 39.1381 3
-14 -3 -4 67.4600 55.8274 2
-14 -3 -4-43.2043 42.9879 5
14 3 4-0.94500 35.6150 9
-14 3 -5 35.4359 46.9643 3
-14 -3 -5 44.1452 52.8755 2
-14 3 -5 14.4890 40.5898 2
14 3 5 22.5371 55.4333 9
-14 -4 14-4.83545 69.1600 7
14 4 -14 87.9457 42.6860 11
-14 4 13 34.9343 50.1448 9
-14 -4 13-20.2959 72.2981 7
14 4 -13 150.704 83.3922 11
14 4 -13 124.965 78.7857 10
-14 4 13 107.765 56.8821 6
-14 -4 12-80.8275 54.5741 7
14 4 -12 0.63948 45.5823 10
-14 4 12-44.4803 56.7952 6
-14 -4 11-31.0130 37.5172 7
14 4 -11 122.126 74.6910 11
14 4 -11-93.7399 62.5253 10
-14 4 11 30.6072 62.0914 6
-14 -4 10 151.366 71.5331 7
14 4 -10 198.278 85.0595 11
14 4 -10 95.2423 59.3476 10
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-14 -4 9 71.8108 72.0215 2
-14 -4 9 55.1432 51.8388 7
14 -4 -9 28.7708 52.9223 11
14 4 -9 29.0506 39.1048 11
14 4 -9 89.6013 61.7704 10
-14 4 9-25.2041 49.4041 6
-14 -4 8-77.9930 60.1787 2
-14 4 8-5.58008 39.2533 2
-14 -4 8-22.6385 48.7109 7
14 -4 -8-15.3288 55.7787 11
14 4 -8 52.8516 58.2434 11
14 4 -8 68.4971 57.6765 10
-14 4 8 30.5459 40.0367 6
-14 -4 7 119.110 80.3022 2
-14 4 7 47.9245 67.6531 2
14 -4 -7 227.015 88.3616 11
14 4 -7 92.4689 73.7059 11
-14 4 7 340.398 99.7588 6
-14 -4 6-70.8903 59.8764 2
-14 4 6 74.0409 62.1082 2
14 -4 -6 49.8867 39.5118 11
14 4 -6 103.756 64.1384 11
-14 4 6 14.7198 36.0295 6
-14 -4 5 15.8454 65.1480 2
-14 4 5 20.3473 39.4897 2
14 4 -5 141.654 78.2068 4
14 -4 -5 113.574 75.7010 11
14 4 -5 68.2447 69.7140 11
-14 -4 4-8.79339 52.9897 2
-14 4 4 154.183 77.4197 2
14 4 -4 46.8151 44.4551 4
14 -4 -4 71.9774 62.3202 11
14 4 -4 115.928 66.3020 11
-14 -4 3 27.7702 53.4720 2
-14 4 3 16.0308 38.1555 2
14 -4 -3-111.524 63.4897 11
14 4 -3 63.3014 66.6470 11
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-14 4 2 103.489 67.8440 2
14 -4 -2 81.6243 61.7475 11
14 4 -2 45.2172 68.8469 11
-14 -4 1 97.4998 80.9165 2
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-14 4 0-72.0451 57.0290 2
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-14 -4 -1-35.7195 48.6399 2
-14 4 -1-0.33779 54.9779 2
-14 4 -2 28.3148 42.6081 2
-14 -5 9-8.31038 31.2205 7
-14 -5 8 145.547 71.2367 7
-14 5 8-96.7072 67.2505 6
-14 5 7 195.302 83.9776 6
-14 5 6 17.1270 50.8411 6
-14 5 5-0.93445 37.8225 6
14 -5 -4 127.910 75.4936 11
14 -5 -3 92.2805 62.4387 11
14 5 -3-16.0280 41.4845 4
-15 0 17 12.2597 33.7449 2
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-15 0 15 428.145 122.827 2
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15 0 -14 81.6994 73.9772 11
-15 0 14 67.8447 55.0364 2
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15 0 -13 343.532 114.294 11
-15 0 13 229.253 97.3294 2
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15 0 -12-46.1439 51.3231 11
-15 0 12 41.2452 51.4510 2
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15 0 -11 187.716 90.2070 11
-15 0 11 46.6279 48.6479 2
15 0 -10 128.021 80.3206 11
-15 0 10 97.2751 69.3850 2
15 0 -9 45.7959 50.5263 11
-15 0 9 147.996 76.8269 2
15 0 -8 79.1530 64.8478 11
-15 0 8 36.9220 53.5301 2
15 0 -7-6.08556 33.2915 11
-15 0 7-13.9977 53.8726 2
15 0 -6 29.9061 62.3655 11
-15 0 6 14.9272 40.6697 2
15 0 -5-7.90991 46.1997 11
-15 0 5 12.6229 43.4988 2
15 0 -4 57.6559 67.8677 11
-15 0 4-35.2066 48.9041 2
15 0 -3 3.77899 44.2078 11
-15 0 3-30.3135 40.7042 2
15 0 -2 18.8938 42.1621 11
-15 0 2 2.25474 56.2896 2
15 0 -1 82.4676 48.9726 11
-15 0 1 104.014 73.0754 2
15 0 0-40.9627 59.9318 11
-15 0 0 26.3075 34.8982 2
15 0 1 71.4908 70.2370 11
-15 0 -1 152.173 88.5744 2
15 0 2 154.618 83.5890 11
-15 0 -2-53.6716 48.5527 2
15 0 3-11.8609 44.4081 11
-15 0 -3 30.8694 40.0091 2
-15 0 -4 4.96345 36.6657 5
15 0 4 83.5486 60.5536 11
-15 0 -5 70.3332 70.0954 5
15 0 5 47.9136 75.0358 11
-15 1 16 32.5904 34.6754 2
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15 1 -15 92.9016 63.9687 11
-15 -1 15-28.5564 48.2681 2
-15 -1 14 57.2346 53.8815 9
15 -1 -14-74.0008 62.2679 11
15 1 -14 14.5457 60.5493 11
-15 1 14 20.4731 41.7685 2
-15 -1 14-23.9320 39.7073 2
-15 -1 13 151.806 95.9515 9
-15 1 13-50.9452 57.1837 9
15 -1 -13 108.868 78.9135 11
15 1 -13-2.00488 44.6075 11
-15 1 13 58.4800 50.1242 2
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-15 -1 12-90.6399 60.3576 2
-15 -1 12-21.9997 45.9043 9
-15 1 12-148.033 78.7314 9
15 -1 -12-17.0364 55.8617 11
15 1 -12 43.0959 41.9773 11
-15 1 12 9.96205 41.2747 2
-15 -1 11 114.654 61.0947 2
-15 -1 11 170.154 87.0304 9
-15 1 11 238.909 87.1923 9
15 -1 -11 201.298 95.2451 11
15 1 -11 448.830 131.370 11
-15 1 11 83.8453 66.9867 2
-15 -1 10 133.532 75.2917 2
15 -1 -10 130.981 90.5570 11
15 1 -10-7.48729 44.1588 11
-15 1 10-96.0941 60.5284 2
-15 -1 9 83.8286 44.5865 2
15 -1 -9-79.4014 58.5766 11
15 1 -9 58.3186 56.1405 11
-15 1 9-128.359 70.1614 2
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15 -1 -8 102.754 76.8239 11
15 1 -8 46.6906 71.6096 11
-15 1 8 191.354 87.7387 2
-15 -1 7 38.5568 37.6711 2
15 -1 -7-83.1728 73.4596 11
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-15 1 7 87.6723 56.4951 2
-15 -1 6 16.2402 45.8215 2
15 1 -6-28.2187 45.2560 11
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15 -1 -5 53.9386 61.1916 11
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-15 1 5 134.895 67.5412 2
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15 -1 -4 3.81187 52.1271 11
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-15 1 4 20.6064 47.9689 2
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15 -1 -3 104.092 75.1247 11
15 1 -3 7.39217 45.5728 11
-15 1 3 187.046 82.7761 2
-15 -1 2 67.0111 53.9752 2
15 -1 -2-78.4412 44.8797 11
15 1 -2 98.6291 69.6023 11
-15 1 2 46.5337 36.9558 2
-15 -1 1 107.029 74.2688 2
15 -1 -1 156.731 74.5498 11
15 1 -1 150.255 80.6794 11
-15 1 1 176.836 83.5158 2
-15 -1 0 4.59484 39.8351 2
15 -1 0-55.7314 65.1491 11
15 1 0-56.2141 37.7922 11
-15 1 0 90.7302 61.5905 2
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15 -1 1 87.7348 72.6110 11
15 1 1 217.641 99.5718 11
-15 1 -1 96.7136 77.6829 2
-15 -1 -1 80.5089 62.3248 2
-15 -1 -2 196.655 74.4568 5
15 -1 2 188.574 90.3783 11
15 1 2 289.672 108.242 11
-15 1 -2 292.381 100.329 2
-15 -1 -2 146.897 73.9531 2
-15 1 -3 198.128 79.4222 3
-15 -1 -3 49.9986 45.9235 5
15 -1 3 26.5176 52.6072 11
15 1 3 64.9172 71.6033 11
-15 1 -3 110.031 58.3822 2
-15 -1 -3 72.1675 35.4392 2
-15 1 -4-78.0867 62.1722 3
-15 -1 -4 45.4183 62.4453 5
15 -1 4 87.8773 63.0700 11
15 1 4 108.354 68.7367 11
-15 1 -4-91.7829 60.5069 2
-15 -1 -4 1.62882 31.3688 2
-15 -1 -5 38.1800 52.6061 5
15 1 5-27.7662 47.4880 11
-15 2 16 47.5787 57.2856 6
15 2 -15-54.4981 40.2609 11
-15 2 15 19.2394 46.2961 6
-15 -2 14 124.851 76.5248 9
15 2 -14 87.1204 73.9433 11
-15 2 14 74.1146 60.2669 6
-15 -2 13 9.20705 48.2657 2
-15 -2 13-31.9543 53.6485 9
15 2 -13 66.5643 60.0833 11
-15 2 13-11.5939 40.2363 2
-15 2 13 30.3960 55.5241 6
-15 -2 12 94.0338 77.3398 2
-15 -2 12 31.0027 48.6538 9
-15 2 12 71.8457 73.9693 9
15 2 -12 9.31508 57.2426 11
-15 2 12-64.3837 54.6482 2
-15 -2 11 56.8868 54.8864 2
-15 -2 11 10.6871 49.4028 9
15 -2 -11 35.4554 57.6265 11
15 2 -11 70.9188 86.6836 11
-15 2 11 28.0167 56.0244 2
-15 -2 10 51.7279 61.4331 2
15 -2 -10 117.884 75.0597 11
15 2 -10 2.30833 41.9681 11
-15 2 10 99.3658 87.0055 2
-15 -2 9 39.6778 57.5932 2
15 -2 -9 102.576 70.5458 11
15 2 -9 28.9211 41.9900 11
-15 2 9 55.7794 57.2850 2
-15 -2 8 7.64977 45.9606 2
15 -2 -8 48.8030 49.8425 11
15 2 -8 17.7345 51.5102 11
-15 2 8 4.65501 29.8629 2
-15 -2 7 54.0757 72.3612 2
15 -2 -7 23.6045 47.1305 11
15 2 -7 64.2124 71.3347 11
-15 2 7-22.1888 41.3392 2
-15 -2 6 11.4100 39.2809 2
15 -2 -6 24.6705 49.2712 11
15 2 -6 91.5947 71.4698 11
-15 2 6 104.620 73.7445 2
-15 -2 5 20.0140 32.1246 2
15 -2 -5 19.7371 54.1207 11
15 2 -5 34.1890 45.5647 11
-15 2 5 55.2827 53.6857 2
-15 -2 4-3.44563 36.8067 2
15 -2 -4-18.8412 47.8348 11
-15 2 4-13.1303 34.8216 2
-15 -2 3 56.1079 64.7778 2
15 -2 -3-58.9215 57.5588 11
15 2 -3 86.9464 54.6310 11
-15 2 3 55.0366 56.3094 2
-15 -2 2 4.11711 40.0041 2
15 -2 -2 102.632 63.2831 11
15 2 -2 127.794 82.9499 11
-15 2 2-27.8003 42.1353 2
-15 -2 1 155.381 91.5555 2
-15 -2 1-0.27376 51.4001 5
15 -2 -1-16.4398 50.7434 11
15 2 -1-42.3905 53.2110 11
-15 2 1-11.4082 43.6565 2
-15 -2 0 34.2994 43.7816 2
-15 -2 0-46.5583 44.4834 5
15 -2 0 5.94275 38.9568 11
-15 2 0 115.575 68.4083 2
15 2 0 62.0163 59.4228 11
-15 -2 -1 59.2122 54.9481 2
-15 -2 -1 158.762 84.7731 5
15 -2 1 0.93195 41.3542 11
-15 2 -1-16.9099 44.4998 2
15 2 1 243.347 93.7548 11
-15 -2 -2 145.118 76.9997 2
-15 2 -2-31.9611 41.7438 3
-15 -2 -2 219.145 86.6649 5
15 -2 2 37.0436 48.8177 11
-15 2 -2 69.3706 46.9742 2
-15 -2 -3 47.7741 51.9122 2
-15 2 -3 27.0025 39.6547 3
-15 -2 -3 42.2341 58.9632 5
-15 2 -3-66.4834 52.1862 2
-15 -2 -4 36.1431 52.1557 2
-15 2 -4 87.9068 83.5505 3
-15 -2 -4 0.32628 40.9900 5
-15 2 -4 17.5605 44.4308 2
-15 -3 14-67.2595 58.3938 9
-15 3 14-26.6665 47.7344 6
-15 -3 13 44.6356 57.9648 9
-15 3 13-52.7607 55.9352 6
-15 -3 12 26.4182 39.0667 9
-15 3 12 80.7701 69.5855 6
15 3 -11 23.2678 70.4479 11
-15 3 11-74.2512 58.3310 6
15 3 -10 189.447 99.1457 11
15 3 -9 29.7843 55.9216 11
15 -3 -8 32.6994 61.4279 11
15 3 -8 142.608 78.4632 11
15 -3 -7 176.668 80.1854 11
15 3 -7 171.736 86.0567 11
15 -3 -6 97.2994 67.0751 11
15 3 -6 112.908 69.6005 11
-15 -3 5 18.3022 67.6289 2
-15 3 5 33.4134 57.0703 2
15 -3 -5 7.18731 55.3501 11
15 3 -5 115.779 69.3021 11
-15 -3 4-121.381 73.3832 2
-15 3 4 90.9614 73.8881 2
15 -3 -4 66.2811 68.0460 11
-15 3 3-81.0690 64.3344 2
15 -3 -3 69.8520 65.0033 11
-15 3 2 107.901 65.1762 2
15 -3 -2 95.8909 51.3681 11
-15 3 1-62.0779 57.7418 2
15 -3 -1 3.56733 52.3167 11
15 -3 0-44.6437 50.8205 11
15 -3 1 29.9691 55.0386 11
15 -4 -3-28.2529 64.1093 11
15 -4 -2 204.528 94.0655 11
16 0 -6-40.6259 49.2384 11
16 0 -5 47.6868 67.7748 11
-16 0 5-38.9026 49.2698 2
16 0 -4 89.3970 74.9067 11
-16 0 4 116.495 75.7603 2
16 0 -3 50.0070 44.4617 11
-16 0 3 80.7249 63.6089 2
16 0 -2-12.0553 48.6395 11
16 -1 -5 151.252 75.0606 11
16 -1 -4-44.2113 67.5309 11
16 -1 -3 184.765 89.8764 11
16 -1 -2 8.54507 55.1266 11
16 -1 -1-11.9473 42.8341 11
16 -1 0 51.7096 37.9898 11
0 0 0 0.00 0.00 0
TITL M_Metacetamol_295ish in P2(1)/n
REM P2(1)/n (#14 with fixed user cell (not necessary: std = user cell)!)
CELL 0.71073 12.762561 6.928266 19.701114 90.0000 104.6188 90.0000
ZERR 8.00 0.000392 0.000141 0.000446 0.0000 0.0027 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 72.00 80.00 8.00 20.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 15411
_shelx_res_file
;
mhm_295.res created by SHELXL-2014/7
TITL MHM_295 in P21/n #14
REM reset to P21/n #14
CELL 0.71073 12.762561 6.928266 19.701114 90 104.6188 90
ZERR 4 0.000392 0.000141 0.000446 0 0.0027 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 64 80 8 20
EQIV $1 -X,1-Y,1-Z
EQIV $2 0.5-X,-0.5+Y,1.5-Z
EQIV $3 1-X,2-Y,1-Z
EQIV $4 1-X,-Y,1-Z
EQIV $5 +X,-1+Y,+Z
L.S. 20
PLAN 20
SIZE 0.3 0.2 0.1
TEMP 21.85
HTAB O11 O21_$1
HTAB N11 O12_$2
HTAB C21 O21
HTAB O12 O22_$3
HTAB N12 O1WA
HTAB N12 O1WB
HTAB O1WA O11_$4
HTAB O1WA O22_$5
HTAB O1WB O11_$4
CONF
BOND
BOND $H
fmap 2 53
acta
SHEL 40 0.82
REM
REM
REM
WGHT 0.047100 0.298600
FVAR 2.52834 0.73612
O11 4 0.131022 0.075528 0.520950 11.00000 0.12779 0.08251 =
0.05364 0.00770 0.03330 0.05635
H11 2 0.095163 0.167004 0.488786 11.00000 0.11001
O21 4 -0.039394 0.655836 0.571575 11.00000 0.15519 0.07577 =
0.04336 0.00782 0.03390 0.05206
N11 3 0.009080 0.513029 0.677103 11.00000 0.07657 0.05419 =
0.03528 -0.00504 0.01993 0.00084
H11A 2 0.005290 0.522790 0.721449 11.00000 0.06380
C11 1 0.064456 0.346751 0.662886 11.00000 0.05271 0.04771 =
0.04018 -0.00108 0.01109 -0.00373
C21 1 0.068166 0.294119 0.595817 11.00000 0.06759 0.05473 =
0.04008 0.00392 0.01252 0.01099
H21 2 0.032313 0.366016 0.556980 11.00000 0.06759
C31 1 0.124696 0.130202 0.586174 11.00000 0.06907 0.06067 =
0.04646 0.00266 0.02039 0.01503
C41 1 0.176539 0.018638 0.642731 11.00000 0.07133 0.06548 =
0.06272 0.01288 0.02124 0.02121
H41 2 0.214576 -0.091888 0.633746 11.00000 0.08130
C51 1 0.171796 0.072181 0.708767 11.00000 0.06508 0.07715 =
0.05230 0.01738 0.01013 0.01425
H51 2 0.207046 -0.003330 0.749012 11.00000 0.08132
C61 1 0.115873 0.234524 0.719571 11.00000 0.05993 0.06835 =
0.03958 0.00302 0.01054 -0.00523
H61 2 0.111810 0.274239 0.766337 11.00000 0.05844
C71 1 -0.037485 0.655589 0.633673 11.00000 0.07414 0.05188 =
0.04349 -0.00650 0.01975 0.00149
C81 1 -0.086548 0.815891 0.666058 11.00000 0.08429 0.05525 =
0.06572 -0.01591 0.02996 0.00193
AFIX 137
H81A 2 -0.049994 0.934613 0.661725 11.00000 -1.50000
H81B 2 -0.079277 0.788248 0.714778 11.00000 -1.50000
H81C 2 -0.161883 0.827766 0.642471 11.00000 -1.50000
AFIX 0
O12 4 0.526095 0.988333 0.675142 11.00000 0.11401 0.05693 =
0.03767 0.00400 0.02477 0.02140
O22 4 0.565269 0.828314 0.443718 11.00000 0.12374 0.05441 =
0.04210 0.00491 0.02383 0.03228
N12 3 0.639397 0.570879 0.507987 11.00000 0.06522 0.04232 =
0.04919 -0.00064 0.01512 0.01133
C12 1 0.632254 0.623337 0.576165 11.00000 0.05247 0.04019 =
0.04299 0.00221 0.01129 0.00082
C22 1 0.580917 0.788535 0.590448 11.00000 0.06352 0.04080 =
0.03547 0.00496 0.00973 0.00512
C32 1 0.577190 0.827515 0.658873 11.00000 0.05932 0.04265 =
0.03988 0.00267 0.01208 -0.00084
C42 1 0.625046 0.704857 0.712783 11.00000 0.05667 0.06211 =
0.03712 0.01008 0.00884 -0.00417
C52 1 0.676310 0.542535 0.697650 11.00000 0.06107 0.06533 =
0.05392 0.02570 0.01298 0.01097
C62 1 0.679595 0.498772 0.630118 11.00000 0.06091 0.05115 =
0.06055 0.01425 0.01737 0.01337
C72 1 0.607986 0.668932 0.447745 11.00000 0.06109 0.04435 =
0.04570 -0.00404 0.01596 0.00265
C82 1 0.628010 0.572560 0.384140 11.00000 0.08142 0.06087 =
0.05332 -0.01343 0.02568 -0.00125
AFIX 137
H82A 2 0.560020 0.544717 0.351524 11.00000 -1.50000
H82B 2 0.667081 0.454518 0.397698 11.00000 -1.50000
H82C 2 0.669764 0.656670 0.362427 11.00000 -1.50000
AFIX 6
PART 1
O1WA 4 0.712739 0.176939 0.504019 21.00000 0.09327 0.05190 =
0.16030 -0.01396 0.04980 0.01203
H1WA 2 0.665849 0.085998 0.496629 21.00000 -1.50000
H1WB 2 0.771539 0.124218 0.499320 21.00000 -1.50000
AFIX 6
PART 0
PART 2
O1WB 4 0.796851 0.286210 0.506390 -21.00000 0.09451 0.07770 =
0.20545 -0.03360 0.02439 0.02902
H1WC 2 0.864071 0.313311 0.510678 -21.00000 -1.50000
H1WD 2 0.786490 0.183571 0.481949 -21.00000 -1.50000
AFIX 0
PART 0
H42 2 0.622747 0.737754 0.758801 11.00000 0.06261
H22 2 0.543589 0.874132 0.552559 11.00000 0.05436
H62 2 0.714930 0.385456 0.618543 11.00000 0.07490
H52 2 0.709133 0.457304 0.733188 11.00000 0.07169
H12A 2 0.673735 0.457603 0.505607 11.00000 0.08662
H12 2 0.494236 1.053735 0.632837 11.00000 0.09838
HKLF 4
REM MHM_295 in P21/n #14
REM R1 = 0.0478 for 2204 Fo > 4sig(Fo) and 0.0778 for all 3209 data
REM 274 parameters refined using 0 restraints
END
WGHT 0.0471 0.2986
REM Highest difference peak 0.149, deepest hole -0.148, 1-sigma level 0.030
Q1 1 0.5963 0.4273 0.3824 11.00000 0.05 0.15
Q2 1 0.7171 0.5402 0.3963 11.00000 0.05 0.14
Q3 1 -0.0193 0.8622 0.7038 11.00000 0.05 0.14
Q4 1 0.5999 0.7004 0.3373 11.00000 0.05 0.13
Q5 1 -0.1132 0.9406 0.6229 11.00000 0.05 0.13
Q6 1 -0.1627 0.7769 0.6886 11.00000 0.05 0.12
Q7 1 0.6039 0.9163 0.5621 11.00000 0.05 0.11
Q8 1 0.0775 0.4057 0.5626 11.00000 0.05 0.09
Q9 1 0.0639 0.5840 0.5753 11.00000 0.05 0.09
Q10 1 0.4837 0.7471 0.4395 11.00000 0.05 0.09
Q11 1 0.1823 0.1557 0.5495 11.00000 0.05 0.09
Q12 1 0.5420 0.7722 0.6203 11.00000 0.05 0.09
Q13 1 0.7740 0.5623 0.4354 11.00000 0.05 0.09
Q14 1 0.0446 0.6468 0.5759 11.00000 0.05 0.09
Q15 1 0.6159 0.5282 0.5987 11.00000 0.05 0.09
Q16 1 -0.0007 0.3232 0.5541 11.00000 0.05 0.09
Q17 1 0.6346 0.7238 0.5847 11.00000 0.05 0.09
Q18 1 0.1183 0.0373 0.5208 11.00000 0.05 0.09
Q19 1 -0.0892 0.5868 0.5723 11.00000 0.05 0.09
Q20 1 0.6073 0.5845 0.5383 11.00000 0.05 0.08
;
_shelx_res_checksum 94711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
O O11 0.13102(15) 0.0755(2) 0.52095(8) 0.0861(6) Uani d 1 . .
H H11 0.095(2) 0.167(4) 0.4888(14) 0.110(9) Uiso d 1 . .
O O21 -0.03939(16) 0.6558(2) 0.57158(7) 0.0899(6) Uani d 1 . .
N N11 0.00908(14) 0.5130(2) 0.67710(8) 0.0543(5) Uani d 1 . .
H H11A 0.0053(15) 0.523(3) 0.7214(12) 0.064(6) Uiso d 1 . .
C C11 0.06446(15) 0.3468(3) 0.66289(9) 0.0470(5) Uani d 1 . .
C C21 0.06817(17) 0.2941(3) 0.59582(10) 0.0543(5) Uani d 1 . .
H H21 0.0323(16) 0.366(3) 0.5570(11) 0.068(6) Uiso d 1 . .
C C31 0.12470(17) 0.1302(3) 0.58617(10) 0.0577(5) Uani d 1 . .
C C41 0.17654(19) 0.0186(3) 0.64273(12) 0.0657(6) Uani d 1 . .
H H41 0.2146(18) -0.092(3) 0.6337(11) 0.081(7) Uiso d 1 . .
C C51 0.17180(18) 0.0722(4) 0.70877(12) 0.0657(6) Uani d 1 . .
H H51 0.2070(17) -0.003(3) 0.7490(12) 0.081(7) Uiso d 1 . .
C C61 0.11587(16) 0.2345(3) 0.71957(10) 0.0563(5) Uani d 1 . .
H H61 0.1118(14) 0.274(3) 0.7663(11) 0.058(5) Uiso d 1 . .
C C71 -0.03749(17) 0.6556(3) 0.63367(10) 0.0556(5) Uani d 1 . .
C C81 -0.08655(19) 0.8159(3) 0.66606(11) 0.0664(6) Uani d 1 . .
H H81A -0.0500 0.9346 0.6617 0.100 Uiso calc 1 . .
H H81B -0.0793 0.7882 0.7148 0.100 Uiso calc 1 . .
H H81C -0.1619 0.8278 0.6425 0.100 Uiso calc 1 . .
O O12 0.52609(13) 0.9883(2) 0.67514(7) 0.0685(5) Uani d 1 . .
O O22 0.56527(14) 0.8283(2) 0.44372(7) 0.0729(5) Uani d 1 . .
N N12 0.63940(14) 0.5709(2) 0.50799(8) 0.0521(4) Uani d 1 . .
C C12 0.63225(14) 0.6233(2) 0.57617(9) 0.0454(4) Uani d 1 . .
C C22 0.58092(16) 0.7885(3) 0.59045(9) 0.0471(5) Uani d 1 . .
C C32 0.57719(15) 0.8275(3) 0.65887(9) 0.0474(5) Uani d 1 . .
C C42 0.62505(16) 0.7049(3) 0.71278(10) 0.0525(5) Uani d 1 . .
C C52 0.67631(18) 0.5425(3) 0.69765(11) 0.0604(6) Uani d 1 . .
C C62 0.67959(17) 0.4988(3) 0.63012(11) 0.0572(5) Uani d 1 . .
C C72 0.60799(16) 0.6689(3) 0.44774(10) 0.0499(5) Uani d 1 . .
C C82 0.62801(18) 0.5726(3) 0.38414(10) 0.0636(6) Uani d 1 . .
H H82A 0.5600 0.5447 0.3515 0.095 Uiso calc 1 . .
H H82B 0.6671 0.4545 0.3977 0.095 Uiso calc 1 . .
H H82C 0.6698 0.6567 0.3624 0.095 Uiso calc 1 . .
O O1WA 0.7127(3) 0.1769(4) 0.50402(18) 0.0986(12) Uani d 0.736(6) A 1
H H1WA 0.6658 0.0860 0.4966 0.148 Uiso d 0.736(6) A 1
H H1WB 0.7715 0.1242 0.4993 0.148 Uiso d 0.736(6) A 1
O O1WB 0.7969(8) 0.2862(14) 0.5064(6) 0.128(5) Uani d 0.264(6) A 2
H H1WC 0.8641 0.3133 0.5107 0.192 Uiso d 0.264(6) A 2
H H1WD 0.7865 0.1836 0.4819 0.192 Uiso d 0.264(6) A 2
H H42 0.6227(15) 0.738(3) 0.7588(11) 0.063(6) Uiso d 1 . .
H H22 0.5436(14) 0.874(3) 0.5526(10) 0.054(5) Uiso d 1 . .
H H62 0.7149(17) 0.385(3) 0.6185(11) 0.075(7) Uiso d 1 . .
H H52 0.7091(16) 0.457(3) 0.7332(11) 0.072(6) Uiso d 1 . .
H H12A 0.6737(18) 0.458(3) 0.5056(12) 0.087(8) Uiso d 1 . .
H H12 0.494(2) 1.054(4) 0.6328(14) 0.098(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
O11 0.1278(15) 0.0825(11) 0.0536(9) 0.0563(11) 0.0333(9) 0.0077(8)
O21 0.1552(16) 0.0758(11) 0.0434(9) 0.0521(10) 0.0339(9) 0.0078(7)
N11 0.0766(12) 0.0542(10) 0.0353(9) 0.0008(8) 0.0199(8) -0.0050(8)
C11 0.0527(11) 0.0477(11) 0.0402(10) -0.0037(9) 0.0111(8) -0.0011(8)
C21 0.0676(14) 0.0547(12) 0.0401(11) 0.0110(10) 0.0125(10) 0.0039(9)
C31 0.0691(13) 0.0607(13) 0.0465(11) 0.0150(11) 0.0204(10) 0.0027(10)
C41 0.0713(15) 0.0655(14) 0.0627(14) 0.0212(12) 0.0212(11) 0.0129(12)
C51 0.0651(14) 0.0771(16) 0.0523(13) 0.0143(12) 0.0101(11) 0.0174(12)
C61 0.0599(13) 0.0684(14) 0.0396(11) -0.0052(11) 0.0105(10) 0.0030(10)
C71 0.0741(14) 0.0519(12) 0.0435(11) 0.0015(10) 0.0197(10) -0.0065(9)
C81 0.0843(15) 0.0552(13) 0.0657(14) 0.0019(11) 0.0300(12) -0.0159(10)
O12 0.1140(13) 0.0569(9) 0.0377(8) 0.0214(8) 0.0248(8) 0.0040(7)
O22 0.1237(13) 0.0544(9) 0.0421(8) 0.0323(9) 0.0238(8) 0.0049(6)
N12 0.0652(11) 0.0423(9) 0.0492(10) 0.0113(8) 0.0151(8) -0.0006(8)
C12 0.0525(11) 0.0402(10) 0.0430(10) 0.0008(8) 0.0113(8) 0.0022(8)
C22 0.0635(13) 0.0408(10) 0.0355(10) 0.0051(9) 0.0097(9) 0.0050(8)
C32 0.0593(12) 0.0427(10) 0.0399(10) -0.0008(9) 0.0121(9) 0.0027(8)
C42 0.0567(12) 0.0621(13) 0.0371(11) -0.0042(10) 0.0088(9) 0.0101(9)
C52 0.0611(13) 0.0653(14) 0.0539(13) 0.0110(11) 0.0130(10) 0.0257(11)
C62 0.0609(13) 0.0512(12) 0.0606(13) 0.0134(10) 0.0174(10) 0.0142(10)
C72 0.0611(12) 0.0443(11) 0.0457(11) 0.0027(9) 0.0160(9) -0.0040(9)
C82 0.0814(15) 0.0609(13) 0.0533(12) -0.0013(11) 0.0257(11) -0.0134(10)
O1WA 0.093(2) 0.0519(15) 0.160(3) 0.0120(14) 0.050(2) -0.0140(15)
O1WB 0.095(7) 0.078(7) 0.205(10) 0.029(6) 0.024(6) -0.034(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C31 O11 H11 108.5(16)
C11 N11 H11A 114.2(13)
C71 N11 H11A 116.4(13)
C71 N11 C11 129.42(16)
C21 C11 N11 122.86(17)
C61 C11 N11 117.16(17)
C61 C11 C21 119.97(19)
C11 C21 H21 121.1(12)
C11 C21 C31 119.49(19)
C31 C21 H21 119.4(12)
O11 C31 C21 121.00(18)
O11 C31 C41 118.40(18)
C41 C31 C21 120.60(19)
C31 C41 H41 117.8(14)
C51 C41 C31 119.2(2)
C51 C41 H41 123.0(13)
C41 C51 H51 120.8(13)
C41 C51 C61 121.1(2)
C61 C51 H51 118.0(13)
C11 C61 H61 118.5(11)
C51 C61 C11 119.55(19)
C51 C61 H61 122.0(11)
O21 C71 N11 122.31(18)
O21 C71 C81 121.57(19)
N11 C71 C81 116.11(17)
C71 C81 H81A 109.5
C71 C81 H81B 109.5
C71 C81 H81C 109.5
H81A C81 H81B 109.5
H81A C81 H81C 109.5
H81B C81 H81C 109.5
C32 O12 H12 107.9(15)
C12 N12 H12A 114.8(15)
C72 N12 C12 129.36(16)
C72 N12 H12A 115.8(15)
C22 C12 N12 123.55(16)
C22 C12 C62 119.83(17)
C62 C12 N12 116.63(17)
C12 C22 C32 119.55(17)
C12 C22 H22 120.7(10)
C32 C22 H22 119.6(10)
O12 C32 C22 121.40(16)
O12 C32 C42 117.80(17)
C42 C32 C22 120.80(18)
C32 C42 H42 118.5(12)
C52 C42 C32 118.79(19)
C52 C42 H42 122.7(12)
C42 C52 C62 121.59(19)
C42 C52 H52 120.4(12)
C62 C52 H52 118.0(12)
C12 C62 H62 117.9(13)
C52 C62 C12 119.43(19)
C52 C62 H62 122.7(12)
O22 C72 N12 122.94(17)
O22 C72 C82 120.98(18)
N12 C72 C82 116.08(17)
C72 C82 H82A 109.5
C72 C82 H82B 109.5
C72 C82 H82C 109.5
H82A C82 H82B 109.5
H82A C82 H82C 109.5
H82B C82 H82C 109.5
H1WA O1WA H1WB 105.1
H1WC O1WB H1WD 104.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O11 H11 0.93(3)
O11 C31 1.361(2)
O21 C71 1.217(2)
N11 H11A 0.89(2)
N11 C11 1.416(2)
N11 C71 1.343(2)
C11 C21 1.383(3)
C11 C61 1.383(3)
C21 H21 0.93(2)
C21 C31 1.384(3)
C31 C41 1.380(3)
C41 H41 0.95(2)
C41 C51 1.369(3)
C51 H51 0.96(2)
C51 C61 1.377(3)
C61 H61 0.98(2)
C71 C81 1.495(3)
C81 H81A 0.9600
C81 H81B 0.9600
C81 H81C 0.9600
O12 C32 1.369(2)
O12 H12 0.95(3)
O22 C72 1.225(2)
N12 C12 1.416(2)
N12 C72 1.338(2)
N12 H12A 0.91(2)
C12 C22 1.383(2)
C12 C62 1.384(3)
C22 C32 1.387(2)
C22 H22 0.978(18)
C32 C42 1.377(2)
C42 C52 1.371(3)
C42 H42 0.94(2)
C52 C62 1.375(3)
C52 H52 0.93(2)
C62 H62 0.96(2)
C72 C82 1.498(2)
C82 H82A 0.9600
C82 H82B 0.9600
C82 H82C 0.9600
O1WA H1WA 0.8558
O1WA H1WB 0.8604
O1WB H1WC 0.8613
O1WB H1WD 0.8502
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
O11 H11 O21 3_566 0.93(3) 1.73(3) 2.660(2) 175(3)
N11 H11A O12 2_546 0.89(2) 2.19(2) 3.060(2) 167.1(18)
O1WA H1WA O22 1_545 0.86 2.29 3.108(4) 159.9
O1WA H1WB O11 3_656 0.86 1.97 2.788(3) 159.0
O1WB H1WD O11 3_656 0.85 2.09 2.769(8) 136.6
N12 H12A O1WA . 0.91(2) 2.01(2) 2.893(3) 165(2)
N12 H12A O1WB . 0.91(2) 1.97(2) 2.822(7) 157(2)
O12 H12 O22 3_676 0.95(3) 1.71(3) 2.6605(19) 179(2)
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
O11 C31 C41 C51 179.5(2)
N11 C11 C21 C31 179.51(18)
N11 C11 C61 C51 -179.39(19)
C11 N11 C71 O21 1.7(3)
C11 N11 C71 C81 -177.90(18)
C11 C21 C31 O11 -179.24(19)
C11 C21 C31 C41 0.5(3)
C21 C11 C61 C51 0.9(3)
C21 C31 C41 C51 -0.2(3)
C31 C41 C51 C61 0.3(4)
C41 C51 C61 C11 -0.7(3)
C61 C11 C21 C31 -0.8(3)
C71 N11 C11 C21 -7.8(3)
C71 N11 C11 C61 172.50(19)
O12 C32 C42 C52 179.75(18)
N12 C12 C22 C32 179.50(17)
N12 C12 C62 C52 179.39(18)
C12 N12 C72 O22 -0.4(3)
C12 N12 C72 C82 179.53(18)
C12 C22 C32 O12 -179.24(17)
C12 C22 C32 C42 0.7(3)
C22 C12 C62 C52 -0.9(3)
C22 C32 C42 C52 -0.2(3)
C32 C42 C52 C62 -0.9(3)
C42 C52 C62 C12 1.5(3)
C62 C12 C22 C32 -0.1(3)
C72 N12 C12 C22 5.4(3)
C72 N12 C12 C62 -174.95(19)
_cod_database_fobs_code 2021784