#------------------------------------------------------------------------------
#$Date: 2019-12-26 21:45:38 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021899.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_2021899
loop_
_publ_author_name
'Matulkov\'a, Irena'
'F\'abry, Jan'
'N\<emec, Ivan'
'C\'isa\<rov\'a, Ivana'
'Van\<ek, P\<remysl'
_publ_section_title
;
 Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+)&#x000D; x&#x000D;
 hydrogen trioxofluorophosphate(&#x2212;)&#x000D; x&#x000D;
 monohydrate/2,4,6-triaminopyrimidinium(2+)1--x&#x000D;
 trioxofluorophosphate(2--)1--x&#x000D; monohydrate (0.0 &lt; x &lt; 0.73)
 with changing temperature
;
_journal_coeditor_code           EB5065SUP1
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1114
_journal_paper_doi               10.1107/S2052520617014007
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety
;
(C4 N5 H8)0.70 (F O3 H P)0.70 .
(C4 N5 H9)0.30 (F O3 P)0.30 . (H2 O)
;
_chemical_formula_sum            'C4 H11 F N5 O4 P'
_chemical_formula_weight         243.1
_chemical_name_systematic
; 
2,4,6-triaminopyrimidinium(1+)
hydrogen trioxofluorophosphate(1-) (0.70) :
2,4,6-triaminopyrimidinium(2+)
trioxofluorophosphate(2-) (0.30) monohydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 129.1180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6416(7)
_cell_length_b                   8.9068(2)
_cell_length_c                   13.9075(5)
_cell_measurement_reflns_used    8158
_cell_measurement_temperature    280
_cell_measurement_theta_max      30.005
_cell_measurement_theta_min      2.544
_cell_volume                     1983.77(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2015)'
_computing_data_collection
;
<i>Bruker Instrument Service</i>2 (Bruker, 2015)
;
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2005), 
<i>PLATON</i> (Spek, 2009),
<i>JANA</i>2006
;
_computing_publication_material  <i>JANA</i>2006
_computing_structure_refinement
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SIR</i>97 (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      280
_diffrn_detector                 'CMOS plate'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'I\mS  micro-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8158
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.9180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.6282
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       13000(2000)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.15
_refine_ls_goodness_of_fit_ref   1.93
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0109
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2095
_reflns_number_total             2784
_reflns_threshold_expression     I>3\s(I)
_iucr_refine_instructions_details
;
#m40
   28    0    0    0
 2.096933 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 1.300987 0.000000 0.000000 0.000000 0.000000 0.000000      100000
P1        6  2     1.000000 0.350117 0.970846 0.504978
 0.022273 0.021553 0.029465-0.000603 0.010584-0.000039      0111111111
O1        5  2     1.000000 0.344551 1.124626 0.460606
 0.038793 0.027913 0.047935-0.004565 0.010249 0.008909      0111111111
O2        5  2     1.000000 0.287118 0.858558 0.413876
 0.024182 0.028691 0.036856-0.004048 0.011391-0.003244      0111111111
O3        5  2     1.000000 0.439888 0.912185 0.582108
 0.020739 0.027090 0.053534-0.001136 0.011860-0.006546      0111111111
H1o3a     2  1     0.000000 0.453176 0.797602 0.592441
 0.112492 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
F1        3  2     1.000000 0.336933 0.985703 0.603700
 0.060765 0.055707 0.053905 0.001384 0.040183-0.008037      0111111111
C1        1  2     1.000000 0.418874 0.517548 0.545463
 0.020332 0.027210 0.025127-0.000123 0.013015-0.000822      0111111111
N1        4  2     1.000000 0.473814 0.629718 0.604735
 0.018298 0.024710 0.028403 0.000335 0.011273-0.001639      0111111111
C2        1  2     1.000000 0.557008 0.596360 0.687144
 0.019877 0.028053 0.025863-0.000367 0.013470-0.001696      0111111111
C3        1  2     1.000000 0.585578 0.450191 0.709216
 0.018090 0.029687 0.031747 0.002295 0.012117-0.000424      0111111111
H1c3      2  1     1.000000 0.642428 0.429301 0.765131
 0.034832 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C4        1  2     1.000000 0.528032 0.336064 0.646607
 0.023335 0.027488 0.030106 0.002692 0.016284 0.000545      0111111111
N2        4  2     1.000000 0.444624 0.373115 0.564567
 0.020111 0.024420 0.030181-0.001795 0.011923-0.002763      0111111111
H1n2      2  1     1.000000 0.408397 0.301796 0.525946
 0.033191 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
N3        4  2     1.000000 0.338180 0.547285 0.468076
 0.018809 0.027619 0.039920-0.000670 0.009782-0.003934      0111111111
H1n3      2  1     1.000000 0.324498 0.646390 0.456855
 0.041872 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H2n3      2  1     1.000000 0.302140 0.471251 0.421140
 0.041872 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
N4        4  2     1.000000 0.608840 0.712586 0.744791
 0.021039 0.027784 0.046487-0.002669 0.013225-0.004073      0111111111
H1n4      2  1     1.000000 0.664267 0.694691 0.803351
 0.044896 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H2n4      2  1     1.000000 0.589124 0.799057 0.728319
 0.044896 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
N5        4  2     1.000000 0.547794 0.192295 0.661652
 0.026591 0.025252 0.057384 0.001803 0.018091-0.000469      0111111111
H1n5      2  1     1.000000 0.604238 0.170881 0.717658
 0.050734 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H2n5      2  1     1.000000 0.509565 0.120215 0.621125
 0.050734 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
O1w       5  2     1.000000 0.272656 0.822371 0.204154
 0.030852 0.035457 0.038280-0.000696 0.017132-0.000754      0111111111
H1ow      2  1     1.000000 0.273914 0.832430 0.265083
 0.057196 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H2ow      2  1     1.000000 0.241678 0.749563 0.159004
 0.057196 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H1o3      2  1     0.697244 0.451271 0.807383 0.592221
 0.074417 0.000000 0.000000 0.000000 0.000000 0.000000      1000100000
H1n1      2  1     0.302756 0.451555 0.737011 0.581017
 0.074417 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
----------------------------   s.u. block   ----------------------------
 0.004891 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.208784 0.000000 0.000000 0.000000 0.000000 0.000000
P1                 0.000000 0.000022 0.000040 0.000031
 0.000196 0.000200 0.000198 0.000136 0.000154 0.000131
O1                 0.000000 0.000074 0.000122 0.000097
 0.000668 0.000591 0.000618 0.000465 0.000540 0.000464
O2                 0.000000 0.000062 0.000110 0.000082
 0.000527 0.000555 0.000525 0.000404 0.000453 0.000415
O3                 0.000000 0.000063 0.000122 0.000095
 0.000527 0.000560 0.000608 0.000419 0.000491 0.000480
H1o3a              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
F1                 0.000000 0.000071 0.000115 0.000087
 0.000712 0.000677 0.000571 0.000519 0.000557 0.000458
C1                 0.000000 0.000084 0.000152 0.000115
 0.000625 0.000694 0.000587 0.000525 0.000527 0.000498
N1                 0.000000 0.000069 0.000128 0.000095
 0.000553 0.000596 0.000524 0.000427 0.000468 0.000428
C2                 0.000000 0.000081 0.000155 0.000111
 0.000649 0.000711 0.000602 0.000530 0.000548 0.000521
C3                 0.000000 0.000086 0.000154 0.000123
 0.000641 0.000764 0.000651 0.000532 0.000569 0.000543
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C4                 0.000000 0.000086 0.000156 0.000116
 0.000672 0.000737 0.000634 0.000546 0.000564 0.000533
N2                 0.000000 0.000074 0.000132 0.000099
 0.000568 0.000600 0.000563 0.000446 0.000498 0.000447
H1n2               0.000000 0.001058 0.001853 0.001345
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
N3                 0.000000 0.000077 0.000153 0.000117
 0.000580 0.000672 0.000638 0.000487 0.000526 0.000520
H1n3               0.000000 0.001099 0.002018 0.001397
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2n3               0.000000 0.001162 0.001885 0.001470
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
N4                 0.000000 0.000082 0.000154 0.000120
 0.000624 0.000674 0.000730 0.000517 0.000577 0.000557
H1n4               0.000000 0.001201 0.001950 0.001509
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2n4               0.000000 0.001150 0.002201 0.001439
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
N5                 0.000000 0.000088 0.000153 0.000133
 0.000705 0.000694 0.000852 0.000531 0.000669 0.000583
H1n5               0.000000 0.001298 0.002049 0.001586
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2n5               0.000000 0.001216 0.002131 0.001508
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
O1w                0.000000 0.000069 0.000131 0.000096
 0.000576 0.000616 0.000576 0.000461 0.000504 0.000467
H1ow               0.000000 0.001251 0.002200 0.001424
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2ow               0.000000 0.001160 0.001912 0.001574
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1o3               0.038976 0.000000 0.000000 0.000000
 0.008339 0.000000 0.000000 0.000000 0.000000 0.000000
H1n1               0.038976 0.000000 0.000000 0.000000
 0.008339 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.709358 0.141718 0.628772      000  0  0  0
     0.17     0.13
max2      1  1     1.000000 0.348179 0.156407 0.487469      000  0  0  0
     0.25     0.12
max3      1  1     1.000000 0.938330 0.107152 0.309946      000  0  0  0
     0.30     0.11
max4      1  1     1.000000 0.713680 0.184258 0.563537      000  0  0  0
     0.18     0.11
max5      1  1     1.000000 0.729665 0.126333 0.648519      000  0  0  0
     0.16     0.11
max6      1  1     1.000000 0.064146 0.011711 0.700870      000  0  0  0
     0.26     0.10
max7      1  1     1.000000 0.734782 0.126047 0.598966      000  0  0  0
     0.16     0.10
max8      1  1     1.000000 0.329804 0.049140 0.451905      000  0  0  0
     0.24     0.09
max9      1  1     1.000000 0.676986 0.114753 0.532820      000  0  0  0
     0.18     0.09
max10     1  1     1.000000 0.679687 0.094424 0.578080      000  0  0  0
     0.16     0.09
max11     1  1     1.000000 0.315679 0.050290 0.554538      000  0  0  0
     0.22     0.09
max12     1  1     1.000000 0.590775 0.046437 0.465414      000  0  0  0
     0.15     0.08
max13     1  1     1.000000 0.962291 0.203447 0.576616      000  0  0  0
     0.15     0.08
max14     1  1     1.000000 0.948143 0.070788 0.565019      000  0  0  0
     0.20     0.08
max15     1  1     1.000000 0.728872 0.235557 0.633932      000  0  0  0
     0.13     0.08
max16     1  1     1.000000 0.994939 0.130655 0.643494      000  0  0  0
     0.11     0.07
max17     1  1     1.000000 0.986382 0.133568 0.635526      000  0  0  0
     0.11     0.07
max18     1  1     1.000000 0.554552 0.135315 0.433730      000  0  0  0
     0.12     0.07
max19     1  1     1.000000 0.359054 0.090698 0.407696      000  0  0  0
     0.12     0.07
max20     1  1     1.000000 0.569832 0.119196 0.483920      000  0  0  0
     0.14     0.07
max21     1  1     1.000000 0.057850 0.117797 0.692051      000  0  0  0
     0.17     0.07
max22     1  1     1.000000 0.898268 0.053768 0.259083      000  0  0  0
     0.17     0.07
max23     1  1     1.000000 0.704397 0.056094 0.592120      000  0  0  0
     0.14     0.07
max24     1  1     1.000000 0.068153 0.053672 0.429333      000  0  0  0
     0.20     0.06
max25     1  1     1.000000 0.373959 0.069422 0.509190      000  0  0  0
     0.16     0.06
max26     1  1     1.000000 0.807034 0.121113 0.526780      000  0  0  0
     0.11     0.06
max27     1  1     1.000000 0.954309 0.189796 0.624143      000  0  0  0
     0.12     0.06
max28     1  1     1.000000 0.031095 0.112492 0.378409      000  0  0  0
     0.14     0.06
max29     1  1     1.000000 0.538629 0.025698 0.390467      000  0  0  0
     0.15     0.06
max30     1  1     1.000000 0.547799 0.103060 0.401397      000  0  0  0
     0.10     0.06
max31     1  1     1.000000 0.543602 0.160674 0.662488      000  0  0  0
     0.17     0.06
max32     1  1     1.000000 0.369932 0.099944 0.426485      000  0  0  0
     0.12     0.06
max33     1  1     1.000000 0.151461 0.104508 0.306681      000  0  0  0
     0.12     0.05
max34     1  1     1.000000 0.306374 0.099888 0.369867      000  0  0  0
     0.12     0.05
max35     1  1     1.000000 0.070877 0.157276 0.456760      000  0  0  0
     0.19     0.05
max36     1  1     1.000000 0.083154 0.147823 0.724812      000  0  0  0
     0.15     0.05
max37     1  1     1.000000 0.964751 0.235980 0.379560      000  0  0  0
     0.13     0.05
max38     1  1     1.000000 0.212453 0.137665 0.393564      000  0  0  0
     0.08     0.05
max39     1  1     1.000000 0.199856 0.133436 0.385340      000  0  0  0
     0.08     0.05
max40     1  1     1.000000 0.232451 0.220208 0.437203      000  0  0  0
     0.11     0.05
max41     1  1     1.000000 0.421810 0.012133 0.486296      000  0  0  0
     0.10     0.05
max42     1  1     1.000000 0.810090 0.111383 0.593391      000  0  0  0
     0.11     0.05
max43     1  1     1.000000 0.756776 0.193906 0.691170      000  0  0  0
     0.10     0.05
max44     1  1     1.000000 0.347902 0.111862 0.617025      000  0  0  0
     0.12     0.05
max45     1  1     1.000000 0.604704 0.107019 0.451705      000  0  0  0
     0.13     0.05
max46     1  1     1.000000 0.980386 0.161430 0.328503      000  0  0  0
     0.18     0.05
max47     1  1     1.000000 0.263743-0.010794 0.511736      000  0  0  0
     0.11     0.05
max48     1  1     1.000000 0.013156 0.106572 0.614024      000  0  0  0
     0.11     0.04
max49     1  1     1.000000 0.328636 0.156515 0.300901      000  0  0  0
     0.07     0.04
max50     1  1     1.000000 0.433852 0.148807 0.512124      000  0  0  0
     0.10     0.04
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.649342 0.085594 0.472466      000  0  0  0
     0.28     0.15
min2      1  1     1.000000 0.374768 0.004242 0.547419      000  0  0  0
     0.26     0.14
min3      1  1     1.000000 0.687350 0.013584 0.516166      000  0  0  0
     0.23     0.12
min4      1  1     1.000000 0.650216 0.077898 0.362147      000  0  0  0
     0.25     0.08
min5      1  1     1.000000 0.636103 0.047586 0.537058      000  0  0  0
     0.19     0.08
------------------------------------------------------------------------
 



#m50
Version Jana2006
title mo_jf_tafp_280_fabry_0m_a.res in c2/c
cell 20.6416 8.9068 13.9075 90 129.118 90
esdcell 0.0007 0.0002 0.0005 0 0.001 0
spgroup C2/c 15 22
lattice C
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 8
chemform C4 H11 F N5 O4 P
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom F atradius 0.72 color 176185230
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
atom P atradius 1.1 color 192156194
roundmethod 1
end
*******************************************************************************
contour
  plane Plane#1
    pntplane 1 C1
    pntplane 1 N1
    pntplane 1 O3
    dltplane 0.1
    scpplane 5 5 0
    shfplane 1 2 0
    drawatom C1 LightGray 2
    drawatom N1 Green 2
    drawatom O3 Red 2
    !drawatom H1o3 Default 2
  endplane
end contour
dist
  angles 1 lsttype 1 dmax 1.7 expdmax 2.7
  selfirst P1 O1 O2 O3 F1 C1 N1 C2 C3 H1c3 C4 N2 H1n2 N3 H1n3 H2n3 N4 H1n4
  selfirst H2n4 N5 H1n5 H2n5 O1w H1ow H2ow H1o3 H1n1
  selsecnd P1 O1 O2 O3 F1 C1 N1 C2 C3 H1c3 C4 N2 H1n2 N3 H1n3 H2n3 N4 H1n4
  selsecnd H2n4 N5 H1n5 H2n5 O1w H1ow H2ow H1o3 H1n1
end dist
fourier
  maptype 6 positive 50 negative 5
end fourier
refine
  cycles 9999 fsquare 1 autkeys 0 skipbad 1 badref 15
  iext 1 itypex 1 idistr 2 radius 0.01
  restric H1o3 2 H1n1
  !distfix 0.86 0.02 N3 H1n3; N3 H2n3;
  !distfix 0.86 0.02 N4 H1n4; N4 H2n4;
  !distfix 0.86 0.02 N5 H1n5; N5 H2n5;
  distfix 0.84 0.02 O1w H1ow; O1w H2ow;
  keep ADP riding O1w 1.5 H1ow H2ow
  keep ADP riding N3 1.2 H2n3 H1n3
  keep ADP riding N4 1.2 H1n4 H2n4
  keep ADP riding N5 1.2 H2n5 H1n5
  keep hydro triang C3 2 1 C4 C2 0.93 H1c3
  keep ADP riding C3 1.2 H1c3
  keep ADP riding N2 1.2 H1n2
end refine


;
_cod_data_source_file            eb5065sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C4 H11 F1 N5 O4 P1'
_cod_database_code               2021899
_diffrn_measurement_detector_type 'PHOTON 100 CMOS'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
P1 P 0.35012(2) 0.97085(4) 0.50498(3) Uani 0.0284(2) 8 1 d
O1 O 0.34455(7) 1.12463(12) 0.46061(10) Uani 0.0502(7) 8 1 d
O2 O 0.28712(6) 0.85856(11) 0.41388(8) Uani 0.0354(6) 8 1 d
O3 O 0.43989(6) 0.91219(12) 0.58211(10) Uani 0.0419(6) 8 1 d
F1 F 0.33693(7) 0.98570(12) 0.60370(9) Uani 0.0540(7) 8 1 d
C1 C 0.41887(8) 0.51755(15) 0.54546(12) Uani 0.0251(6) 8 1 d
N1 N 0.47381(7) 0.62972(13) 0.60474(10) Uani 0.0262(6) 8 1 d
C2 C 0.55701(8) 0.59636(16) 0.68714(11) Uani 0.0253(7) 8 1 d
C3 C 0.58558(9) 0.45019(15) 0.70922(12) Uani 0.0290(7) 8 1 d
H1c3 H 0.642428 0.429301 0.765131 Uiso 0.0348 8 1 d
C4 C 0.52803(9) 0.33606(16) 0.64661(12) Uani 0.0274(7) 8 1 d
N2 N 0.44462(7) 0.37312(13) 0.56457(10) Uani 0.0277(6) 8 1 d
H1n2 H 0.4084(11) 0.3018(19) 0.5259(13) Uiso 0.0332 8 1 d
N3 N 0.33818(8) 0.54729(15) 0.46808(12) Uani 0.0349(6) 8 1 d
H1n3 H 0.3245(11) 0.646(2) 0.4569(14) Uiso 0.0419 8 1 d
H2n3 H 0.3021(12) 0.4713(19) 0.4211(15) Uiso 0.0419 8 1 d
N4 N 0.60884(8) 0.71259(15) 0.74479(12) Uani 0.0374(7) 8 1 d
H1n4 H 0.6643(12) 0.6947(20) 0.8034(15) Uiso 0.0449 8 1 d
H2n4 H 0.5891(12) 0.799(2) 0.7283(14) Uiso 0.0449 8 1 d
N5 N 0.54779(9) 0.19229(15) 0.66165(13) Uani 0.0423(8) 8 1 d
H1n5 H 0.6042(13) 0.171(2) 0.7177(16) Uiso 0.0507 8 1 d
H2n5 H 0.5096(12) 0.120(2) 0.6211(15) Uiso 0.0507 8 1 d
O1w O 0.27266(7) 0.82237(13) 0.20415(10) Uani 0.0381(6) 8 1 d
H1ow H 0.2739(13) 0.832(2) 0.2651(14) Uiso 0.0572 8 1 d
H2ow H 0.2417(12) 0.7496(19) 0.1590(16) Uiso 0.0572 8 1 d
H1o3 H 0.451271 0.807383 0.592221 Uiso 0.074(8) 8 0.70(4) d
H1n1 H 0.451555 0.737011 0.581017 Uiso 0.074(8) 8 0.30(4) d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
P1 P 0.0223(2) 0.0216(2) 0.0295(2) -0.00060(14) 0.01058(15) -0.00004(13)
O1 O 0.0388(7) 0.0279(6) 0.0479(6) -0.0046(5) 0.0102(5) 0.0089(5)
O2 O 0.0242(5) 0.0287(6) 0.0369(5) -0.0040(4) 0.0114(5) -0.0032(4)
O3 O 0.0207(5) 0.0271(6) 0.0535(6) -0.0011(4) 0.0119(5) -0.0065(5)
F1 F 0.0608(7) 0.0557(7) 0.0539(6) 0.0014(5) 0.0402(6) -0.0080(5)
C1 C 0.0203(6) 0.0272(7) 0.0251(6) -0.0001(5) 0.0130(5) -0.0008(5)
N1 N 0.0183(6) 0.0247(6) 0.0284(5) 0.0003(4) 0.0113(5) -0.0016(4)
C2 C 0.0199(6) 0.0281(7) 0.0259(6) -0.0004(5) 0.0135(5) -0.0017(5)
C3 C 0.0181(6) 0.0297(8) 0.0317(7) 0.0023(5) 0.0121(6) -0.0004(5)
C4 C 0.0233(7) 0.0275(7) 0.0301(6) 0.0027(5) 0.0163(6) 0.0005(5)
N2 N 0.0201(6) 0.0244(6) 0.0302(6) -0.0018(4) 0.0119(5) -0.0028(4)
N3 N 0.0188(6) 0.0276(7) 0.0399(6) -0.0007(5) 0.0098(5) -0.0039(5)
N4 N 0.0210(6) 0.0278(7) 0.0465(7) -0.0027(5) 0.0132(6) -0.0041(6)
N5 N 0.0266(7) 0.0253(7) 0.0574(9) 0.0018(5) 0.0181(7) -0.0005(6)
O1w O 0.0309(6) 0.0355(6) 0.0383(6) -0.0007(5) 0.0171(5) -0.0008(5)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 P1 O2 118.13(5)
O1 P1 O3 110.46(8)
O1 P1 F1 106.11(8)
O2 P1 O3 112.81(6)
O2 P1 F1 105.15(8)
O3 P1 F1 102.56(7)
P1 O3 H1o3 120.99(9)
P1 O3 H1n1 117.01(7)
N1 C1 N2 120.98(12)
N1 C1 N3 119.77(13)
N2 C1 N3 119.24(12)
C1 N1 C2 118.90(12)
C1 N1 H1o3 125.95(10)
C1 N1 H1n1 117.84(10)
C2 N1 H1o3 115.11(9)
C2 N1 H1n1 123.08(11)
N1 C2 C3 121.71(12)
N1 C2 N4 116.27(12)
C3 C2 N4 122.01(12)
C2 C3 H1c3 120.72
C2 C3 C4 118.56(12)
H1c3 C3 C4 120.72
C3 C4 N2 118.40(13)
C3 C4 N5 123.97(13)
N2 C4 N5 117.62(12)
C1 N2 C4 121.44(11)
C1 N2 H1n2 119.9(11)
C4 N2 H1n2 118.6(11)
C1 N3 H1n3 115.5(11)
C1 N3 H2n3 118.5(12)
H1n3 N3 H2n3 125.1(14)
C2 N4 H1n4 118.9(11)
C2 N4 H2n4 119.0(12)
H1n4 N4 H2n4 122.0(16)
C4 N5 H1n5 115.6(11)
C4 N5 H2n5 122.5(12)
H1n5 N5 H2n5 121.8(17)
H1ow O1w H2ow 111(2)
O3 H1o3 N1 175.84(12)
O3 H1o3 H1n1 162.63(6)
O3 H1n1 N1 164.05(6)
N1 H1n1 H1o3 154.17(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 O1 1.4767(12)
P1 O2 1.4892(9)
P1 O3 1.5327(11)
P1 F1 1.5646(17)
O3 H1o3 0.9511(11)
C1 N1 1.3357(17)
C1 N2 1.3527(18)
C1 N3 1.3194(18)
N1 C2 1.3665(17)
N1 H1n1 1.0207(11)
C2 C3 1.381(2)
C2 N4 1.3329(18)
C3 H1c3 0.93
C3 C4 1.3774(19)
C4 N2 1.3770(18)
C4 N5 1.320(2)
N2 H1n2 0.863(16)
N3 H1n3 0.910(18)
N3 H2n3 0.909(16)
N4 H1n4 0.907(18)
N4 H2n4 0.83(2)
N5 H1n5 0.92(2)
N5 H2n5 0.890(18)
O1w H1ow 0.84(3)
O1w H2ow 0.847(16)
H1ow H2ow 1.39(3)
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
N2 H1n2 O1 1_545 0.863(16) 1.882(16) 2.7363(16) 170.3(14)
N3 H1n3 O2 . 0.910(18) 1.985(18) 2.8919(17) 174.1(14)
N3 H2n3 O1w 6_545 0.909(16) 1.945(15) 2.8407(16) 168(2)
N4 H1n4 O2 8_565 0.907(18) 2.02(2) 2.9247(17) 172(2)
N4 H2n4 F1 2_656 0.83(2) 2.460(17) 2.9384(17) 117.5(11)
N5 H1n5 O1w 3_666 0.92(2) 2.04(3) 2.917(2) 158(2)
N5 H2n5 O3 1_545 0.890(18) 2.19(2) 3.0496(18) 161.3(16)
O1w H1ow O2 . 0.84(3) 1.92(2) 2.757(2) 175(2)
O1w H2ow O1 6_545 0.847(16) 1.854(15) 2.6853(14) 166.7(16)
O3 H1o3 N1 . 0.9511(11) 1.6275(12) 2.5770(16) 175.84(12)
N1 H1n1 O3 . 1.0207(11) 1.5802(11) 2.5770(16) 164.05(6)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 5724.30 5433.93 109.14 o
4 0 0 7568.86 7206.48 103.81 o
6 0 0 1189.60 1090.54 20.96 o
8 0 0 7323.89 8511.38 178.29 o
10 0 0 20278.90 21156.60 428.51 o
12 0 0 256.22 337.23 21.39 o
14 0 0 2056.38 1958.62 58.69 o
16 0 0 4482.21 4446.21 114.59 o
18 0 0 467.76 473.57 35.73 o
20 0 0 528.62 431.84 28.09 o
1 1 0 1144.64 939.34 9.86 o
5 1 0 6378.72 6558.36 67.21 o
7 1 0 6499.16 6416.77 78.41 o
9 1 0 953.02 777.02 15.54 o
11 1 0 4561.54 4285.73 70.70 o
13 1 0 2853.48 2776.43 40.67 o
15 1 0 83.73 38.05 6.71 o
17 1 0 184.94 215.12 13.74 o
19 1 0 1088.81 1092.40 27.70 o
21 1 0 256.36 264.34 22.70 o
2 2 0 766.00 682.06 11.07 o
4 2 0 25137.20 25670.10 374.88 o
6 2 0 10742.00 10106.90 102.46 o
8 2 0 1888.77 2091.52 25.32 o
10 2 0 6238.81 6310.88 68.06 o
12 2 0 6020.42 6283.13 79.44 o
14 2 0 3159.26 3254.75 46.68 o
16 2 0 726.10 642.07 18.17 o
18 2 0 293.23 242.29 14.31 o
20 2 0 292.90 307.58 24.16 o
22 2 0 48.97 26.38 17.44 <
1 3 0 2402.89 2239.18 33.86 o
5 3 0 193.43 172.59 3.87 o
7 3 0 17827.00 18050.40 209.52 o
9 3 0 3178.76 3264.72 37.47 o
11 3 0 99.98 105.59 6.21 o
13 3 0 223.60 235.24 10.58 o
15 3 0 30.85 45.33 6.64 o
17 3 0 227.93 247.27 13.85 o
19 3 0 26.31 27.75 13.60 <
21 3 0 22.32 8.76 16.92 <
0 4 0 1705.89 2232.90 39.45 o
2 4 0 3614.19 3718.48 55.18 o
4 4 0 16268.60 16790.60 236.07 o
6 4 0 1072.48 969.27 13.33 o
8 4 0 1434.20 1472.92 16.90 o
10 4 0 3.74 1.93 3.00 <
12 4 0 3299.49 3254.35 44.53 o
14 4 0 47.54 51.97 9.44 o
16 4 0 356.08 361.99 21.39 o
18 4 0 265.63 312.24 23.52 o
20 4 0 157.01 144.76 19.81 o
1 5 0 836.48 886.13 17.04 o
3 5 0 131.64 69.39 5.23 o
5 5 0 1845.81 1929.25 25.58 o
7 5 0 406.91 398.93 8.42 o
9 5 0 1694.22 1760.88 22.99 o
11 5 0 2089.81 2262.80 35.12 o
13 5 0 190.73 238.05 15.67 o
15 5 0 34.95 37.07 9.83 o
17 5 0 8.00 12.17 12.19 <
19 5 0 90.75 120.98 18.11 o
0 6 0 5419.78 5378.83 80.45 o
2 6 0 1706.23 1600.23 27.85 o
4 6 0 55.36 48.67 4.78 o
6 6 0 1258.68 1191.76 16.26 o
8 6 0 391.52 392.88 9.22 o
10 6 0 45.21 41.51 4.89 o
12 6 0 1.04 31.04 7.53 o
14 6 0 25.57 41.96 10.89 o
16 6 0 1348.44 1470.59 39.77 o
18 6 0 209.73 236.23 20.52 o
1 7 0 28.03 33.21 4.23 o
3 7 0 7877.64 7779.90 95.32 o
5 7 0 19.32 8.03 3.78 <
7 7 0 752.10 776.60 15.99 o
9 7 0 243.90 197.81 8.44 o
11 7 0 68.30 37.46 5.64 o
13 7 0 455.01 433.39 20.07 o
15 7 0 78.18 117.82 14.22 o
17 7 0 61.86 38.89 14.92 <
0 8 0 248.22 263.23 11.65 o
2 8 0 0.49 -2.73 4.14 <
4 8 0 22.39 6.87 3.98 <
6 8 0 509.30 541.22 12.88 o
8 8 0 18.90 19.67 7.32 <
10 8 0 60.62 64.14 9.10 o
12 8 0 0.03 -5.46 8.03 <
14 8 0 81.64 97.80 13.12 o
16 8 0 17.47 25.13 16.58 <
1 9 0 1.78 2.50 4.00 <
3 9 0 154.83 137.76 9.69 o
5 9 0 48.11 26.68 7.05 o
7 9 0 460.16 469.09 17.18 o
9 9 0 240.99 198.59 14.04 o
11 9 0 122.39 129.72 11.26 o
13 9 0 95.67 111.00 17.72 o
15 9 0 51.02 48.15 12.96 o
2 10 0 292.42 265.11 11.38 o
4 10 0 0.50 -1.14 6.98 <
6 10 0 378.18 384.90 18.16 o
8 10 0 85.00 90.30 10.85 o
10 10 0 36.16 58.15 12.01 o
12 10 0 69.91 58.57 18.01 o
1 11 0 204.66 241.68 19.72 o
3 11 0 251.66 328.27 14.29 o
5 11 0 19.36 21.83 8.35 <
7 11 0 174.49 205.78 14.22 o
9 11 0 16.82 -20.08 11.85 <
0 12 0 676.53 646.65 51.45 o
2 12 0 9.90 31.50 17.15 <
4 12 0 377.78 414.53 30.79 o
6 12 0 198.88 220.07 22.38 o
-23 1 1 584.43 601.95 36.78 o
-21 1 1 38.02 18.72 11.49 <
-19 1 1 13.42 9.78 8.35 <
-17 1 1 57.21 25.02 7.89 o
-15 1 1 622.47 574.66 16.24 o
-13 1 1 257.13 228.68 10.38 o
-11 1 1 4764.00 5155.98 65.82 o
-9 1 1 4.82 0.23 2.68 <
-7 1 1 12277.80 12917.20 150.37 o
-5 1 1 1886.02 1623.15 25.82 o
-3 1 1 29.68 37.08 1.93 o
-1 1 1 1396.62 1274.39 15.64 o
1 1 1 1358.61 1286.02 16.20 o
3 1 1 1028.84 929.19 11.82 o
5 1 1 11754.10 13022.30 131.63 o
7 1 1 30.51 20.81 2.96 o
9 1 1 469.04 431.35 11.93 o
11 1 1 55.81 57.09 6.44 o
13 1 1 185.84 146.63 12.17 o
15 1 1 101.95 90.64 9.64 o
17 1 1 60.14 69.76 8.94 o
19 1 1 94.28 100.15 12.46 o
21 1 1 2.86 -6.82 12.05 <
-22 2 1 365.19 341.28 28.31 o
-20 2 1 273.10 274.13 17.45 o
-18 2 1 632.03 597.46 19.81 o
-16 2 1 1.01 6.37 5.59 <
-14 2 1 3101.07 3050.14 44.09 o
-12 2 1 522.31 536.30 13.48 o
-10 2 1 916.39 1023.72 17.77 o
-8 2 1 4576.32 5203.76 63.99 o
-6 2 1 9955.50 10344.40 119.69 o
-4 2 1 35.65 42.81 2.16 o
-2 2 1 5804.29 5359.24 77.37 o
0 2 1 4581.22 4384.70 51.32 o
2 2 1 105.93 172.60 3.41 o
4 2 1 13651.60 14502.20 167.70 o
6 2 1 789.50 945.17 13.05 o
8 2 1 369.14 460.21 9.20 o
10 2 1 0.18 5.34 2.93 <
12 2 1 5749.07 5640.31 63.35 o
14 2 1 2424.94 2273.29 35.52 o
16 2 1 55.09 47.54 7.57 o
18 2 1 33.65 35.14 7.32 o
20 2 1 151.25 178.54 20.59 o
-21 3 1 46.84 56.75 16.69 o
-19 3 1 0.74 5.69 8.57 <
-17 3 1 71.13 57.25 7.85 o
-15 3 1 2130.37 2063.80 33.27 o
-13 3 1 44.15 50.11 5.60 o
-11 3 1 2632.32 2650.52 37.14 o
-9 3 1 1658.53 1787.20 25.97 o
-7 3 1 60.26 45.72 2.91 o
-5 3 1 291.53 396.98 6.35 o
-3 3 1 3845.66 3984.48 40.90 o
-1 3 1 9335.46 8925.17 181.53 o
1 3 1 2897.96 2783.29 41.15 o
3 3 1 557.47 614.50 8.55 o
5 3 1 2309.94 2452.37 27.53 o
7 3 1 460.51 422.26 10.59 o
9 3 1 2788.98 2700.80 38.76 o
11 3 1 122.53 128.80 9.14 o
13 3 1 5.25 15.01 7.16 <
15 3 1 506.71 461.56 21.81 o
17 3 1 161.24 183.10 17.17 o
19 3 1 17.46 27.29 14.81 <
-22 4 1 656.76 648.69 38.08 o
-20 4 1 14.69 -3.30 13.96 <
-18 4 1 140.65 136.91 11.35 o
-16 4 1 0.13 -2.12 5.87 <
-14 4 1 37.41 41.62 6.28 o
-12 4 1 980.27 929.09 17.94 o
-10 4 1 89.97 82.50 5.73 o
-8 4 1 1870.49 1755.37 21.11 o
-6 4 1 2125.23 2107.74 23.82 o
-4 4 1 426.95 411.58 9.59 o
-2 4 1 1.37 0.57 1.68 <
0 4 1 13422.50 13498.00 273.97 o
2 4 1 3314.30 2883.68 36.00 o
4 4 1 41.95 94.62 3.75 o
6 4 1 682.19 747.66 11.44 o
8 4 1 1426.55 1373.00 22.82 o
10 4 1 76.14 83.55 7.03 o
12 4 1 808.75 749.77 19.29 o
14 4 1 2.90 2.73 10.23 <
16 4 1 351.99 430.58 24.37 o
18 4 1 191.59 196.75 18.81 o
20 4 1 4.40 0.39 13.67 <
-21 5 1 323.34 363.65 29.35 o
-19 5 1 0.39 8.76 13.55 <
-17 5 1 13.85 27.29 11.28 <
-15 5 1 405.44 386.38 21.73 o
-13 5 1 183.66 163.16 9.12 o
-11 5 1 14332.30 14098.50 166.48 o
-9 5 1 1269.78 1327.66 18.07 o
-7 5 1 26.50 25.09 3.12 o
-5 5 1 3394.89 3282.13 50.63 o
-3 5 1 2227.16 2431.75 38.18 o
-1 5 1 8485.92 8332.00 119.97 o
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-15 1 17 48.09 21.83 15.01 <
-13 1 17 0.28 -11.14 14.62 <
-11 1 17 21.84 8.30 15.49 <
-9 1 17 0.06 -21.38 15.69 <
-7 1 17 32.47 -2.05 16.24 <
-5 1 17 107.74 120.98 29.34 o
-20 2 17 21.49 24.56 15.01 <
-18 2 17 129.36 110.32 17.51 o
-16 2 17 54.35 38.89 13.44 <
-14 2 17 24.10 43.83 12.71 o
-12 2 17 92.23 105.54 18.58 o
-10 2 17 4.22 6.71 16.33 <
-8 2 17 106.55 80.06 18.11 o
-6 2 17 14.29 20.92 26.38 <
-23 3 17 11.84 43.21 18.19 <
-21 3 17 72.13 60.05 16.38 o
-19 3 17 0.32 4.89 14.01 <
-17 3 17 11.31 15.24 15.17 <
-15 3 17 128.34 108.86 16.35 o
-13 3 17 66.56 80.74 14.58 o
-11 3 17 7.64 39.12 18.10 <
-9 3 17 8.79 -11.94 16.58 <
-7 3 17 1.97 -7.28 25.93 <
-20 4 17 3.78 -8.07 14.58 <
-18 4 17 227.26 187.89 18.54 o
-16 4 17 9.51 40.94 16.35 <
-14 4 17 65.88 66.03 14.56 o
-12 4 17 35.83 48.44 14.74 o
-10 4 17 54.41 21.72 20.20 <
-8 4 17 83.84 104.40 32.53 o
-21 5 17 79.69 55.27 32.07 <
-19 5 17 4.34 -12.05 24.33 <
-17 5 17 41.67 -1.59 27.52 <
-15 5 17 14.35 -39.12 25.47 <
-13 5 17 26.73 16.72 20.29 <
-11 5 17 48.03 68.46 32.07 <
-18 6 17 115.50 143.96 34.12 o
-16 6 17 41.71 34.34 30.70 <
-14 6 17 493.63 733.41 62.58 o
-13 1 18 190.26 201.07 30.26 o
-11 1 18 1.81 -9.55 24.56 <
-9 1 18 158.91 126.68 30.25 o
-16 2 18 176.14 159.89 30.03 o
-14 2 18 15.50 10.23 24.56 <
-12 2 18 88.81 80.74 27.29 <
-10 2 18 78.55 46.85 20.72 <
-19 3 18 162.14 135.10 30.48 o
-17 3 18 72.56 29.57 27.75 <
-15 3 18 54.97 84.38 28.20 <
-13 3 18 216.88 224.74 33.44 o
-11 3 18 15.35 26.84 29.79 <
-20 4 18 50.85 -6.37 26.61 <
-18 4 18 2.42 8.87 28.20 <
-16 4 18 63.97 38.44 19.31 <
-14 4 18 102.85 65.96 30.25 <
-12 4 18 21.51 12.74 30.02 <
-16 2 19 5.04 -5.46 26.84 <
-14 2 19 35.10 18.88 27.97 <
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_target
_restr_distance_target_weight_param
O1w H1ow 0.84 0.02
O1w H2ow 0.84 0.02