#------------------------------------------------------------------------------
#$Date: 2025-11-27 00:51:07 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303449 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/13/7251338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251338
loop_
_publ_author_name
'Stebletsova, Irina'
'Larin, Alexander'
'Vinogradov, Dmitry B.'
'Pivkina, Alla N.'
'Leonov, Nikita E.'
'Gazieva, Galina A.'
'Fershtat, Leonid L.'
_publ_section_title
;
 New thermally stable and friction-insensitive nitrogen-rich salts: a
 synergy of 1,2,4-triazole, furoxan and hydroxytetrazole motifs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE01047K
_journal_year                    2025
_chemical_formula_moiety         'C5 H5 K2 N9 O5'
_chemical_formula_sum            'C5 H5 K2 N9 O5'
_chemical_formula_weight         349.38
_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   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-06-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                66.363(3)
_cell_angle_beta                 86.447(2)
_cell_angle_gamma                75.934(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9975(2)
_cell_length_b                   8.9440(2)
_cell_length_c                   11.0111(3)
_cell_measurement_reflns_used    19519
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.0860
_cell_measurement_theta_min      4.3430
_cell_volume                     611.90(3)
_computing_cell_refinement       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  26.05   0.55    1.00    --  -44.91  96.00  -9.00  191
  2  ω     -7.00  78.25   0.55    1.00    --   44.91 -96.00-118.00  155
  3  ω   -165.00 -85.25   0.55    5.00    --  -93.75 -96.00-118.00  145
  4  ω    -80.00 -22.80   0.55    5.00    --  -93.75  96.00  -9.00  104
  5  ω     44.00 103.95   0.55    5.00    --  115.25 -96.00-118.00  109
  6  ω    106.00 177.50   0.55    5.00    --  115.25  96.00  -9.00  130
  7  ω    -59.00 -30.95   0.55    1.00    --   12.00 158.00-154.54   51
  8  ω   -118.00 -26.70   0.55    1.00    --  -44.91 -57.00-180.00  166
  9  ω    -43.00  28.50   0.55    1.00    --  -44.91  38.00-180.00  130
 10  ω   -118.00 -26.70   0.55    1.00    --  -44.91 -57.00-180.00  166
 11  ω     19.00 117.45   0.55    1.00    --   44.91  77.00  30.00  179
 12  ω     19.00 117.45   0.55    1.00    --   44.91  77.00-180.00  179
 13  ω     34.00  92.85   0.55    1.00    --   44.91-125.00 -90.00  107
 14  ω     19.00 117.45   0.55    1.00    --   44.91  77.00  30.00  179
 15  ω     24.00 122.45   0.55    1.00    --   44.91  19.00 -60.00  179
 16  ω     27.00 117.20   0.55    1.00    --   44.91  57.00 -90.00  164
 17  ω     27.00 119.40   0.55    1.00    --   44.91  38.00   0.00  168
 18  ω     24.00 122.45   0.55    1.00    --   44.91  19.00 -60.00  179
 19  ω     19.00 117.45   0.55    1.00    --   44.91  77.00  60.00  179
 20  ω     17.00  41.75   0.55    1.00    --   48.00  88.00-154.86   45
 21  ω     16.00  40.75   0.55    1.00    --   48.00  91.00 -78.25   45
 22  ω     15.00  39.75   0.55    1.00    --   48.00  92.00  72.67   45
 23  ω     30.00 128.45   0.55    1.00    --   56.00  77.00-106.03  179
 24  ω     30.00 128.45   0.55    1.00    --   56.00  77.00-106.03  179
 25  ω     31.00 129.45   0.55    1.00    --   56.00  75.00  95.23  179
 26  ω     35.00 132.35   0.55    1.00    --   60.00  75.00 -25.28  177
 27  ω     35.00 132.35   0.55    1.00    --   60.00  76.00-132.57  177
 28  ω     39.00 137.45   0.55    1.00    --   64.00  74.00  25.11  179
 29  ω     39.00 137.45   0.55    1.00    --   64.00  74.00  25.11  179
 30  ω     40.00 137.35   0.55    1.00    --   64.00  72.00 -46.92  177
 31  ω     39.00 137.45   0.55    1.00    --   64.00  76.00 110.92  179
 32  ω   -140.00 -45.95   0.55    1.00    --  -68.00 -70.00 -20.06  171
 33  ω   -140.00 -45.95   0.55    1.00    --  -68.00 -70.00 -20.06  171
 34  ω   -140.00 -47.60   0.55    1.00    --  -68.00 -64.00 100.15  168
 35  ω   -140.00 -47.60   0.55    1.00    --  -68.00 -64.00 118.79  168
 36  ω   -140.00 -48.70   0.55    1.00    --  -68.00 -63.00 137.59  166
 37  ω   -145.00 -53.70   0.55    1.00    --  -72.00 -60.00  10.07  166
 38  ω   -145.00 -50.95   0.55    1.00    --  -72.00 -67.00-116.02  171
 39  ω     46.00 144.45   0.55    1.00    --   72.00  77.00-146.41  179
 40  ω   -145.00 -47.65   0.55    1.00    --  -72.00 -74.00-174.70  177
 41  ω   -145.00 -47.65   0.55    1.00    --  -72.00 -74.00-174.70  177
 42  ω   -145.00 -50.95   0.55    1.00    --  -72.00 -67.00-116.02  171
 43  ω   -149.00 -51.65   0.55    1.00    --  -76.00 -75.00   8.49  177
 44  ω   -149.00 -52.75   0.55    1.00    --  -76.00 -71.00  48.81  175
 45  ω   -149.00 -52.75   0.55    1.00    --  -76.00 -73.00-120.96  175
 46  ω   -153.00 -60.60   0.55    1.00    --  -80.00 -59.00  60.90  168
 47  ω   -153.00 -59.50   0.55    1.00    --  -80.00 -64.00  89.47  170
 48  ω   -153.00 -60.60   0.55    1.00    --  -80.00 -59.00  60.90  168
 49  ω    -93.00 -63.30   0.55    1.00    --  -80.00 -60.00 -22.03   54
 50  ω    -99.00 -62.70   0.55    5.00    --  -84.00 -66.00 128.82   66
 51  ω    -97.00 -70.60   0.55    5.00    --  -88.00 -72.00  53.68   48
 52  ω    -91.00 -64.60   0.55    5.00    --  -88.00 -76.00-125.42   48
 53  ω   -102.00 -69.55   0.55    5.00    --  -93.75 -73.00 -75.64   59
 54  ω   -105.00 -69.80   0.55    5.00    --  -93.75 -75.00 -29.16   64
 55  ω   -123.00 -68.55   0.55    5.00    --  -93.75 -77.00-150.00   99
 56  ω   -107.00 -69.60   0.55    5.00    --  -93.75 -73.00 162.96   68
 57  ω   -125.00 -76.60   0.55    5.00    --  -93.75 -61.00  30.00   88
 58  ω    -95.00 -70.25   0.55    5.00    --  -93.75 -74.00 -18.56   45
 59  ω   -146.00-119.60   0.55    5.00    --  -93.75 -74.00 -18.56   48
 60  ω   -163.00-136.60   0.55    5.00    --  -93.75 -77.00-150.00   48
 61  ω   -119.00 -75.55   0.55    5.00    --  -93.75 -58.00  -9.40   79
 62  ω    -94.00 -69.25   0.55    5.00    --  -93.75 -77.00  90.00   45
 63  ω    -95.00 -70.25   0.55    5.00    --  -93.75 -75.00 -41.78   45
 64  ω   -155.00-129.70   0.55    5.00    --  -93.75 -75.00 -41.78   46
 65  ω   -102.00 -72.30   0.55    5.00    --  -93.75 -70.00 -62.84   54
 66  ω   -160.00-134.70   0.55    5.00    --  -93.75 -70.00 -62.84   46
 67  ω   -103.00 -70.55   0.55    5.00    --  -93.75 -77.00  30.00   59
 68  ω    -97.00 -70.60   0.55    5.00    --  -93.75 -72.00-102.44   48
 69  ω   -130.00 -70.05   0.55    5.00    --  -93.75 -73.00 124.48  109
 70  ω    -96.00 -69.60   0.55    5.00    --  -93.75 -77.00-180.00   48
 71  ω     44.00  68.75   0.55    5.00    --  115.25 -77.00-120.00   45
 72  ω     48.00 109.05   0.55    5.00    --  115.25-125.00 -90.00  111
 73  ω    138.00 164.40   0.55    5.00    --  115.25  77.00  90.00   48
 74  ω     99.00 125.95   0.55    5.00    --  115.25  77.00  90.00   49
 75  ω     93.00 119.40   0.55    5.00    --  115.25  77.00-120.00   48
 76  ω    149.00 175.40   0.55    5.00    --  115.25  61.00 150.00   48
 77  ω     89.00 158.30   0.55    5.00    --  115.25  77.00 -60.00  126
 78  ω    138.00 174.30   0.55    5.00    --  115.25  77.00  60.00   66
 79  ω     98.00 124.40   0.55    5.00    --  115.25  61.00 150.00   48
 80  ω    130.00 174.00   0.55    5.00    --  115.25  45.00 120.00   80
 81  ω     98.00 141.45   0.55    5.00    --  115.25  45.00 -90.00   79
 82  ω     94.00 120.40   0.55    5.00    --  115.25  77.00  60.00   48
 83  ω     73.00  99.40   0.55    5.00    --  115.25-125.00 120.00   48
 84  ω    131.00 160.70   0.55    5.00    --  115.25  77.00 -30.00   54
 85  ω     48.00  82.10   0.55    5.00    --  115.25-125.00   0.00   62
 86  ω     85.00 109.75   0.55    5.00    --  115.25-125.00  60.00   45
 87  ω     90.00 126.30   0.55    5.00    --  115.25  77.00 -30.00   66
 88  ω    123.00 149.40   0.55    5.00    --  115.25  30.00 -30.00   48
 89  ω     57.00  83.40   0.55    5.00    --  115.25-125.00  60.00   48
 90  ω     69.00  95.40   0.55    5.00    --  115.25 -77.00-180.00   48
 91  ω    102.00 174.05   0.55    5.00    --  115.25  61.00   0.00  131
 92  ω     44.00  68.75   0.55    5.00    --  115.25 -61.00 -30.00   45
 93  ω     99.00 125.95   0.55    5.00    --  115.25  61.00  90.00   49
 94  ω    100.00 148.95   0.55    5.00    --  115.25  61.00-180.00   89
 95  ω    119.00 158.05   0.55    5.00    --  115.25  30.00 -90.00   71
 96  ω     44.00  87.45   0.55    5.00    --  115.25 -77.00 150.00   79
 97  ω    152.00 177.30   0.55    5.00    --  115.25  61.00  60.00   46
 98  ω    139.00 165.40   0.55    5.00    --  115.25  45.00 150.00   48
 99  ω     98.00 124.40   0.55    5.00    --  115.25  45.00 150.00   48
100  ω    147.00 173.95   0.55    5.00    --  115.25  77.00 120.00   49
101  ω     89.00 115.95   0.55    5.00    --  115.25  77.00 120.00   49
102  ω     90.00 171.40   0.55    5.00    --  115.25  77.00 -90.00  148
103  ω    141.00 167.40   0.55    5.00    --  115.25  30.00   0.00   48
104  ω     96.00 141.10   0.55    5.00    --  115.25 125.00  90.00   82
105  ω    106.00 132.40   0.55    5.00    --  115.25  30.00   0.00   48
106  ω     44.00  68.75   0.55    5.00    --  115.25 -77.00-150.00   45
107  ω     53.00  99.20   0.55    5.00    --  115.25 -77.00   0.00   84
108  ω     79.00 103.75   0.55    5.00    --  115.25 -95.00  90.00   45
109  ω    105.00 158.35   0.55    5.00    --  115.25  45.00-150.00   97
110  ω     46.00 110.35   0.55    5.00    --  115.25-125.00-180.00  117
111  ω     74.00 103.70   0.55    5.00    --  115.25 -95.00  60.00   54
112  ω     45.00  71.40   0.55    5.00    --  115.25-125.00 120.00   48
113  ω     69.00 101.45   0.55    5.00    --  115.25 -95.00   0.00   59
114  ω    147.00 173.40   0.55    5.00    --  115.25  77.00   0.00   48
115  ω     44.00  70.40   0.55    5.00    --  115.25 -61.00  90.00   48
116  ω     90.00 119.70   0.55    5.00    --  115.25  77.00   0.00   54
117  ω    152.00 177.30   0.55    5.00    --  115.25  77.00-180.00   46
118  ω     43.00  69.40   0.55    5.00    --  115.25 -61.00-180.00   48
119  ω    106.00 150.00   0.55    5.00    --  115.25  30.00-150.00   80
120  ω     98.00 138.15   0.55    5.00    --  115.25  61.00 -90.00   73
121  ω     47.00  71.75   0.55    5.00    --  115.25 -95.00  60.00   45
122  ω     89.00 115.40   0.55    5.00    --  115.25  77.00-180.00   48
123  ω    122.00 172.05   0.55    5.00    --  115.25  77.00  30.00   91
124  ω    141.00 166.30   0.55    5.00    --  115.25  61.00 -60.00   46
125  ω     99.00 130.35   0.55    5.00    --  115.25  61.00 -60.00   57
126  ω     91.00 117.40   0.55    5.00    --  115.25  77.00  30.00   48
127  ω     98.00 151.35   0.55    5.00    --  115.25  45.00  30.00   97
128  ω     97.00 131.10   0.55    5.00    --  115.25  61.00  60.00   62
129  ω    145.00 171.40   0.55    5.00    --  115.25  61.00-120.00   48
130  ω     96.00 140.00   0.55    5.00    --  115.25  61.00-120.00   80
131  ω     43.00  69.40   0.55    5.00    --  115.25 -77.00  30.00   48
132  ω     89.00 115.40   0.55    5.00    --  115.25 -81.00 121.16   48
133  ω     43.00  69.40   0.55    5.00    --  115.25 -77.00 -90.00   48
134  ω     92.00 124.45   0.55    5.00    --  115.25  77.00 150.00   59
135  ω     74.00 103.70   0.55    5.00    --  115.25 -77.00  60.00   54
136  ω    108.00 158.05   0.55    5.00    --  115.25 125.00 -60.00   91
137  ω     43.00  69.40   0.55    5.00    --  115.25 -77.00  60.00   48
138  ω    151.00 176.30   0.55    5.00    --  115.25  45.00-180.00   46
139  ω     99.00 161.15   0.55    5.00    --  115.25  61.00  30.00  113
140  ω    130.00 159.70   0.55    5.00    --  115.25  61.00-150.00   54
141  ω     44.00  98.45   0.55    5.00    --  115.25 -77.00 -60.00   99
142  ω     99.00 123.75   0.55    5.00    --  115.25  61.00-150.00   45
143  ω    142.00 174.45   0.55    5.00    --  115.25  30.00  60.00   59
144  ω    134.00 177.45   0.55    5.00    --  115.25  77.00-150.00   79
145  ω    111.00 137.40   0.55    5.00    --  115.25  45.00  60.00   48
146  ω    105.00 131.40   0.55    5.00    --  115.25  45.00   0.00   48
147  ω    129.00 155.40   0.55    5.00    --  115.25  45.00-120.00   48
148  ω     46.00  72.40   0.55    5.00    --  115.25-125.00  30.00   48
149  ω    136.00 173.40   0.55    5.00    --  115.25  45.00  90.00   68
150  ω     82.00 108.40   0.55    5.00    --  115.25-125.00-150.00   48
151  ω     44.00  70.40   0.55    5.00    --  115.25 -95.00 -30.00   48
152  ω     62.00  96.10   0.55    5.00    --  115.25 -95.00 -60.00   62
153  ω     66.00 102.30   0.55    5.00    --  115.25 -95.00-180.00   66
154  ω     73.00 102.70   0.55    5.00    --  115.25 -77.00-120.00   54
155  ω     45.00  77.45   0.55    5.00    --  115.25-125.00-150.00   59
156  ω     89.00 120.35   0.55    5.00    --  115.25  77.00-150.00   57
157  ω    147.00 176.70   0.55    5.00    --  115.25  45.00 -90.00   54
158  ω     44.00  68.75   0.55    5.00    --  115.25 -77.00  90.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1032577000
_diffrn_orient_matrix_UB_12      0.1232054000
_diffrn_orient_matrix_UB_13      0.0626628000
_diffrn_orient_matrix_UB_21      0.0223279000
_diffrn_orient_matrix_UB_22      0.1492532000
_diffrn_orient_matrix_UB_23      -0.1287889000
_diffrn_orient_matrix_UB_31      -0.2010828000
_diffrn_orient_matrix_UB_32      0.0054979000
_diffrn_orient_matrix_UB_33      -0.0533711000
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.176
_diffrn_reflns_theta_min         4.387
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.112a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0458
_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/[σ²(Fo²)+(0.0967P)²+0.2224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2544
_reflns_number_total             2641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01047k2.cif
_cod_data_source_block           Ris657
_cod_database_code               7251338
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C5 H N9 O3 K'
_chemical_oxdiff_usercomment     Ris657
_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_max   0.811
_shelx_estimated_absorpt_t_min   0.285
_diffrn_oxdiff_digest_hkl
;
43cc2be48c49d133b0e6e725f673fed6c2a307
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.652
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.62615(6) 0.42611(5) 0.22477(4) 0.02285(17) Uani 1 1 d . . . . .
N2 N 0.4308(3) 0.1983(2) 0.14259(18) 0.0279(4) Uani 1 1 d . . . . .
N3 N 0.3850(3) 0.2714(2) 0.01198(19) 0.0306(4) Uani 1 1 d . . . . .
N4 N 0.1965(3) 0.2996(2) -0.01143(18) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.1144(3) 0.2437(2) 0.10749(18) 0.0249(4) Uani 1 1 d . . . . .
O6 O -0.0744(2) 0.25063(19) 0.11990(15) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.2578(3) 0.1809(2) 0.2014(2) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.2293(3) 0.1098(2) 0.34292(19) 0.0217(4) Uani 1 1 d . . . . .
N9 N 0.1065(2) 0.1967(2) 0.40085(17) 0.0224(4) Uani 1 1 d . . . . .
O10 O -0.0044(2) 0.33855(19) 0.36099(16) 0.0273(3) Uani 1 1 d . . . . .
O11 O 0.1188(2) 0.09605(18) 0.54015(14) 0.0247(3) Uani 1 1 d . . . . .
N12 N 0.2565(2) -0.0549(2) 0.56231(17) 0.0229(4) Uani 1 1 d . . . . .
C13 C 0.3206(3) -0.0467(2) 0.44580(19) 0.0206(4) Uani 1 1 d . . . . .
C14 C 0.4670(3) -0.1855(2) 0.43222(19) 0.0210(4) Uani 1 1 d . . . . .
N15 N 0.5094(3) -0.1912(2) 0.31423(17) 0.0233(4) Uani 1 1 d . . . . .
N16 N 0.6542(3) -0.3372(2) 0.34085(18) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.6837(3) -0.4049(3) 0.4726(2) 0.0243(4) Uani 1 1 d . . . . .
H17 H 0.775(4) -0.500(4) 0.514(3) 0.026(6) Uiso 1 1 d . . . . .
N18 N 0.5702(2) -0.3164(2) 0.53612(17) 0.0232(4) Uani 1 1 d . . . . .
K19 K -0.19881(6) -0.03808(5) 0.15005(4) 0.02708(17) Uani 1 1 d . . . . .
O20 O 0.2047(2) -0.1156(2) 0.12522(16) 0.0282(3) Uani 1 1 d . . . . .
H20A H 0.217(6) -0.208(5) 0.124(4) 0.053(10) Uiso 1 1 d . . . . .
H20B H 0.296(6) -0.125(4) 0.179(4) 0.045(9) Uiso 1 1 d . . . . .
O21 O -0.2292(2) 0.4390(2) -0.14204(18) 0.0319(4) Uani 1 1 d . . . . .
H21A H -0.161(6) 0.392(5) -0.054(4) 0.056(10) Uiso 1 1 d . . . . .
H21B H -0.140(6) 0.471(5) -0.195(4) 0.059(11) Uiso 1 1 d . . . . .
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'
K K 0.3868 1.0657 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -1 0.0664
2 1 1 0.1558
0 -1 2 0.0240
0 5 5 0.0078
0 -5 -5 0.0175
4 4 0 0.1262
0 6 3 0.0078
-4 -3 0 0.0622
0 -5 0 0.0210
0 0 -6 0.0295
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 K1 K19 98.612(12) 2_665 1_665 ?
N2 K1 K1 55.47(3) . 2_665 ?
N2 K1 N12 70.64(5) . 2_656 ?
N2 K1 K19 153.62(4) . 1_665 ?
N2 K1 K19 40.87(3) . 1_655 ?
N3 K1 K1 50.75(4) 2_665 2_665 ?
N3 K1 N2 106.20(5) 2_665 . ?
N3 K1 N4 24.85(5) 2_665 2_665 ?
N3 K1 N12 162.71(5) 2_665 2_656 ?
N3 K1 N16 79.09(5) 2_665 1_565 ?
N3 K1 K19 113.20(4) 2_665 1_655 ?
N3 K1 K19 48.00(4) 2_665 1_665 ?
N4 K1 K1 67.58(4) 2_665 2_665 ?
N4 K1 N2 119.94(5) 2_665 . ?
N4 K1 N12 141.94(5) 2_665 2_656 ?
N4 K1 K19 108.74(4) 2_665 1_655 ?
N4 K1 K19 39.78(4) 2_665 1_665 ?
O6 K1 K1 76.12(3) 1_655 2_665 ?
O6 K1 N2 74.33(5) 1_655 . ?
O6 K1 N3 89.55(5) 1_655 2_665 ?
O6 K1 N4 75.29(5) 1_655 2_665 ?
O6 K1 O10 68.07(5) 1_655 1_655 ?
O6 K1 N12 73.19(4) 1_655 2_656 ?
O6 K1 N16 128.05(5) 1_655 1_565 ?
O6 K1 N18 130.80(5) 1_655 2_656 ?
O6 K1 K19 38.00(3) 1_655 1_655 ?
O6 K1 K19 106.50(3) 1_655 1_665 ?
O6 K1 O21 129.01(5) 1_655 2_565 ?
O10 K1 K1 138.54(4) 1_655 2_665 ?
O10 K1 N2 128.30(5) 1_655 . ?
O10 K1 N3 107.62(5) 1_655 2_665 ?
O10 K1 N4 83.35(5) 1_655 2_665 ?
O10 K1 N12 65.45(4) 1_655 2_656 ?
O10 K1 N16 67.74(5) 1_655 1_565 ?
O10 K1 K19 73.24(3) 1_655 1_665 ?
O10 K1 K19 89.61(3) 1_655 1_655 ?
N12 K1 K1 123.17(4) 2_656 2_665 ?
N12 K1 K19 135.47(3) 2_656 1_665 ?
N12 K1 K19 52.93(3) 2_656 1_655 ?
N16 K1 K1 126.05(4) 1_565 2_665 ?
N16 K1 N2 157.49(5) 1_565 . ?
N16 K1 N4 73.82(5) 1_565 2_665 ?
N16 K1 N12 110.55(5) 1_565 2_656 ?
N16 K1 K19 156.99(4) 1_565 1_655 ?
N16 K1 K19 34.13(4) 1_565 1_665 ?
N18 K1 K1 127.72(4) 2_656 2_665 ?
N18 K1 N2 86.34(5) 2_656 . ?
N18 K1 N3 139.59(5) 2_656 2_665 ?
N18 K1 N4 149.43(5) 2_656 2_665 ?
N18 K1 O10 92.24(5) 2_656 1_655 ?
N18 K1 N12 57.70(5) 2_656 2_656 ?
N18 K1 N16 76.52(5) 2_656 1_565 ?
N18 K1 K19 110.04(4) 2_656 1_665 ?
N18 K1 K19 101.44(4) 2_656 1_655 ?
K19 K1 K1 73.627(12) 1_655 2_665 ?
K19 K1 K19 144.358(13) 1_655 1_665 ?
O21 K1 K1 55.96(4) 2_565 2_665 ?
O21 K1 N2 65.16(5) 2_565 . ?
O21 K1 N3 74.15(5) 2_565 2_665 ?
O21 K1 N4 98.90(5) 2_565 2_665 ?
O21 K1 O10 162.86(5) 2_565 1_655 ?
O21 K1 N12 117.43(5) 2_565 2_656 ?
O21 K1 N16 96.42(5) 2_565 1_565 ?
O21 K1 N18 77.13(5) 2_565 2_656 ?
O21 K1 K19 105.53(4) 2_565 1_655 ?
O21 K1 K19 97.55(3) 2_565 1_665 ?
N3 N2 K1 109.82(13) . . ?
N3 N2 C7 105.10(18) . . ?
N3 N2 K19 101.05(13) . 1_655 ?
C7 N2 K1 111.89(13) . . ?
C7 N2 K19 133.31(13) . 1_655 ?
K19 N2 K1 94.14(6) 1_655 . ?
K1 N3 K19 124.74(6) 2_665 1_655 ?
N2 N3 K1 143.81(15) . 2_665 ?
N2 N3 K19 56.32(11) . 1_655 ?
N4 N3 K1 86.11(12) . 2_665 ?
N4 N3 N2 111.42(18) . . ?
N4 N3 K19 143.74(14) . 1_655 ?
K1 N4 K19 102.86(5) 2_665 2 ?
N3 N4 K1 69.05(11) . 2_665 ?
N3 N4 N5 106.73(17) . . ?
N3 N4 K19 100.10(13) . 2 ?
N5 N4 K1 148.78(14) . 2_665 ?
N5 N4 K19 108.29(12) . 2 ?
O6 N5 N4 122.67(17) . . ?
O6 N5 C7 129.24(18) . . ?
C7 N5 N4 108.07(17) . . ?
K1 O6 K19 104.47(5) 1_455 . ?
N5 O6 K1 133.15(12) . 1_455 ?
N5 O6 K19 117.23(11) . . ?
N2 C7 C8 126.3(2) . . ?
N5 C7 N2 108.68(18) . . ?
N5 C7 C8 125.0(2) . . ?
N9 C8 C7 121.35(18) . . ?
N9 C8 C13 106.66(17) . . ?
C13 C8 C7 131.90(18) . . ?
C8 N9 O11 107.81(15) . . ?
O10 N9 C8 134.33(18) . . ?
O10 N9 O11 117.84(16) . . ?
N9 O10 K1 123.82(12) . 1_455 ?
N9 O11 K19 151.26(11) . 2_556 ?
N12 O11 N9 107.77(14) . . ?
N12 O11 K19 88.98(10) . 2_556 ?
O11 N12 K1 140.06(11) . 2_656 ?
C13 N12 K1 110.62(12) . 2_656 ?
C13 N12 O11 106.60(15) . . ?
C8 C13 C14 127.58(18) . . ?
N12 C13 C8 111.16(17) . . ?
N12 C13 C14 121.26(17) . . ?
N15 C14 C13 121.80(18) . . ?
N15 C14 N18 114.90(17) . . ?
N18 C14 C13 123.30(17) . . ?
C14 N15 N16 105.05(16) . . ?
C14 N15 K19 123.04(13) . 1_655 ?
N16 N15 K19 83.19(11) . 1_655 ?
K1 N16 K19 113.11(6) 1_545 1_655 ?
N15 N16 K1 120.84(13) . 1_545 ?
N15 N16 K19 69.94(10) . 1_655 ?
C17 N16 K1 114.92(13) . 1_545 ?
C17 N16 N15 104.90(16) . . ?
C17 N16 K19 125.26(14) . 1_655 ?
N16 C17 H17 121.6(18) . . ?
N16 C17 N18 114.83(18) . . ?
N18 C17 H17 123.5(18) . . ?
C14 N18 K1 116.99(12) . 2_656 ?
C17 N18 K1 130.27(13) . 2_656 ?
C17 N18 C14 100.32(17) . . ?
K1 K19 K1 144.358(13) 1_455 1_445 ?
K1 K19 H20A 124.8(8) 1_455 . ?
K1 K19 H20A 87.0(8) 1_445 . ?
N2 K19 K1 44.98(4) 1_455 1_455 ?
N2 K19 K1 105.72(4) 1_455 1_445 ?
N2 K19 N3 22.63(5) 1_455 1_455 ?
N2 K19 N4 117.37(5) 1_455 2 ?
N2 K19 O11 89.13(5) 1_455 2_556 ?
N2 K19 N16 93.06(5) 1_455 1_455 ?
N2 K19 K19 124.56(4) 1_455 2 ?
N2 K19 H20A 166.5(8) 1_455 . ?
N3 K19 K1 105.62(4) 1_455 1_445 ?
N3 K19 K1 56.30(4) 1_455 1_455 ?
N3 K19 K19 104.54(3) 1_455 2 ?
N3 K19 H20A 149.5(7) 1_455 . ?
N4 K19 K1 37.36(3) 2 1_445 ?
N4 K19 K1 159.01(4) 2 1_455 ?
N4 K19 N3 103.09(5) 2 1_455 ?
N4 K19 O11 132.22(4) 2 2_556 ?
N4 K19 K19 71.27(3) 2 2 ?
N4 K19 H20A 70.2(8) 2 . ?
O6 K19 K1 37.53(3) . 1_455 ?
O6 K19 K1 175.73(4) . 1_445 ?
O6 K19 N2 77.73(5) . 1_455 ?
O6 K19 N3 78.54(5) . 1_455 ?
O6 K19 N4 143.32(5) . 2 ?
O6 K19 O11 77.36(4) . 2_556 ?
O6 K19 N15 131.00(5) . 1_455 ?
O6 K19 N16 145.77(5) . 1_455 ?
O6 K19 K19 72.89(3) . 2 ?
O6 K19 H20A 89.8(8) . . ?
O11 K19 K1 99.99(3) 2_556 1_445 ?
O11 K19 K1 65.88(3) 2_556 1_455 ?
O11 K19 N3 111.14(4) 2_556 1_455 ?
O11 K19 K19 127.10(3) 2_556 2 ?
O11 K19 H20A 93.2(8) 2_556 . ?
N15 K19 K1 49.98(3) 1_455 1_445 ?
N15 K19 K1 94.68(4) 1_455 1_455 ?
N15 K19 N2 66.20(5) 1_455 1_455 ?
N15 K19 N3 79.97(5) 1_455 1_455 ?
N15 K19 N4 84.45(5) 1_455 2 ?
N15 K19 O11 70.33(5) 1_455 2_556 ?
N15 K19 N16 26.87(5) 1_455 1_455 ?
N15 K19 K19 155.72(4) 1_455 2 ?
N15 K19 H20A 127.0(8) 1_455 . ?
N16 K19 K1 116.39(4) 1_455 1_455 ?
N16 K19 K1 32.76(3) 1_455 1_445 ?
N16 K19 N3 105.22(5) 1_455 1_455 ?
N16 K19 N4 70.04(5) 1_455 2 ?
N16 K19 O11 69.51(4) 1_455 2_556 ?
N16 K19 K19 135.31(4) 1_455 2 ?
N16 K19 H20A 100.2(8) 1_455 . ?
K19 K19 K1 107.756(16) 2 1_455 ?
K19 K19 K1 106.586(16) 2 1_445 ?
K19 K19 H20A 45.0(7) 2 . ?
O20 K19 K1 97.25(4) 2 1_455 ?
O20 K19 K1 109.24(4) . 1_455 ?
O20 K19 K1 102.54(4) . 1_445 ?
O20 K19 K1 102.06(4) 2 1_445 ?
O20 K19 N2 88.25(5) 2 1_455 ?
O20 K19 N2 151.63(5) . 1_455 ?
O20 K19 N3 65.92(5) 2 1_455 ?
O20 K19 N3 141.84(5) . 1_455 ?
O20 K19 N4 84.34(5) . 2 ?
O20 K19 N4 67.69(5) 2 2 ?
O20 K19 O6 74.16(5) . . ?
O20 K19 O6 80.42(5) 2 . ?
O20 K19 O11 88.41(4) . 2_556 ?
O20 K19 O11 157.67(5) 2 2_556 ?
O20 K19 N15 127.99(5) 2 1_455 ?
O20 K19 N15 138.19(5) . 1_455 ?
O20 K19 N16 132.77(5) 2 1_455 ?
O20 K19 N16 112.40(5) . 1_455 ?
O20 K19 K19 41.58(3) 2 2 ?
O20 K19 K19 41.89(3) . 2 ?
O20 K19 O20 83.48(5) . 2 ?
O20 K19 H20A 15.7(8) . . ?
O20 K19 H20A 84.5(7) 2 . ?
K19 O20 K19 96.52(5) . 2 ?
K19 O20 H20A 92(3) 2 . ?
K19 O20 H20A 98(3) . . ?
K19 O20 H20B 128(2) . . ?
K19 O20 H20B 126(2) 2 . ?
H20A O20 H20B 107(4) . . ?
K1 O21 H21A 133(2) 2_565 . ?
K1 O21 H21B 120(3) 2_565 . ?
H21A O21 H21B 103(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K1 4.9059(8) 2_665 ?
K1 N2 3.134(2) . ?
K1 N3 2.896(2) 2_665 ?
K1 N4 3.0940(18) 2_665 ?
K1 O6 2.7825(16) 1_655 ?
K1 O10 2.8465(16) 1_655 ?
K1 N12 3.1413(17) 2_656 ?
K1 N16 2.9247(19) 1_565 ?
K1 N18 2.8141(17) 2_656 ?
K1 K19 4.4223(6) 1_655 ?
K1 K19 4.9709(6) 1_665 ?
K1 O21 2.7933(17) 2_565 ?
N2 N3 1.342(3) . ?
N2 C7 1.350(3) . ?
N2 K19 2.9014(19) 1_655 ?
N3 N4 1.303(3) . ?
N3 K19 3.422(2) 1_655 ?
N4 N5 1.348(2) . ?
N4 K19 3.262(2) 2 ?
N5 O6 1.309(2) . ?
N5 C7 1.335(3) . ?
O6 K19 2.8116(16) . ?
C7 C8 1.449(3) . ?
C8 N9 1.324(3) . ?
C8 C13 1.427(3) . ?
N9 O10 1.234(2) . ?
N9 O11 1.429(2) . ?
O11 N12 1.394(2) . ?
O11 K19 3.3010(15) 2_556 ?
N12 C13 1.312(3) . ?
C13 C14 1.457(3) . ?
C14 N15 1.333(3) . ?
C14 N18 1.348(2) . ?
N15 N16 1.380(2) . ?
N15 K19 2.8684(18) 1_655 ?
N16 C17 1.337(3) . ?
N16 K19 3.0321(18) 1_655 ?
C17 H17 0.90(3) . ?
C17 N18 1.348(3) . ?
K19 K19 4.1353(8) 2 ?
K19 O20 2.7794(17) 2 ?
K19 O20 2.7624(17) . ?
K19 H20A 2.99(4) . ?
O20 H20A 0.82(4) . ?
O20 H20B 0.87(4) . ?
O21 H21A 0.99(4) . ?
O21 H21B 0.84(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O20 H20B N15 0.87(4) 1.98(4) 2.839(2) 169(3) . yes
O21 H21A N4 0.99(4) 2.45(4) 3.128(3) 126(3) . yes
O21 H21A N5 0.99(4) 2.44(4) 3.363(3) 157(3) . yes
O21 H21A O6 0.99(4) 1.86(4) 2.817(2) 162(3) . yes
O21 H21B O10 0.84(4) 2.32(4) 3.112(2) 156(4) 2_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 N2 N3 K1 -5.9(3) . . . 2_665 ?
K1 N2 N3 N4 -120.24(16) . . . . ?
K1 N2 N3 K19 98.55(10) . . . 1_655 ?
K1 N2 C7 N5 118.57(15) . . . . ?
K1 N2 C7 C8 -60.1(2) . . . . ?
K1 N3 N4 N5 -147.26(14) 2_665 . . . ?
K1 N3 N4 K19 100.01(6) 2_665 . . 2 ?
K1 N4 N5 O6 104.1(3) 2_665 . . . ?
K1 N4 N5 C7 -77.5(3) 2_665 . . . ?
K1 N12 C13 C8 165.77(12) 2_656 . . . ?
K1 N12 C13 C14 -14.4(2) 2_656 . . . ?
K1 N16 C17 N18 -134.91(15) 1_545 . . . ?
N2 N3 N4 K1 147.38(18) . . . 2_665 ?
N2 N3 N4 N5 0.1(2) . . . . ?
N2 N3 N4 K19 -112.61(16) . . . 2 ?
N2 C7 C8 N9 122.7(2) . . . . ?
N2 C7 C8 C13 -53.4(3) . . . . ?
N3 N2 C7 N5 -0.6(2) . . . . ?
N3 N2 C7 C8 -179.19(19) . . . . ?
N3 N4 N5 O6 -178.91(18) . . . . ?
N3 N4 N5 C7 -0.5(2) . . . . ?
N4 N5 O6 K1 -114.73(19) . . . 1_455 ?
N4 N5 O6 K19 95.10(19) . . . . ?
N4 N5 C7 N2 0.6(2) . . . . ?
N4 N5 C7 C8 179.30(18) . . . . ?
N5 C7 C8 N9 -55.7(3) . . . . ?
N5 C7 C8 C13 128.1(2) . . . . ?
O6 N5 C7 N2 178.95(18) . . . . ?
O6 N5 C7 C8 -2.4(3) . . . . ?
C7 N2 N3 K1 114.6(2) . . . 2_665 ?
C7 N2 N3 N4 0.3(2) . . . . ?
C7 N2 N3 K19 -140.95(18) . . . 1_655 ?
C7 N5 O6 K1 67.2(3) . . . 1_455 ?
C7 N5 O6 K19 -83.0(2) . . . . ?
C7 C8 N9 O10 0.9(4) . . . . ?
C7 C8 N9 O11 -177.14(17) . . . . ?
C7 C8 C13 N12 176.3(2) . . . . ?
C7 C8 C13 C14 -3.5(4) . . . . ?
C8 N9 O10 K1 76.2(3) . . . 1_455 ?
C8 N9 O11 N12 0.4(2) . . . . ?
C8 N9 O11 K19 123.5(2) . . . 2_556 ?
C8 C13 C14 N15 -11.5(3) . . . . ?
C8 C13 C14 N18 168.13(19) . . . . ?
N9 C8 C13 N12 -0.3(2) . . . . ?
N9 C8 C13 C14 179.94(19) . . . . ?
N9 O11 N12 K1 -158.79(14) . . . 2_656 ?
N9 O11 N12 C13 -0.59(19) . . . . ?
O10 N9 O11 N12 -177.94(16) . . . . ?
O10 N9 O11 K19 -54.9(3) . . . 2_556 ?
O11 N9 O10 K1 -105.94(16) . . . 1_455 ?
O11 N12 C13 C8 0.5(2) . . . . ?
O11 N12 C13 C14 -179.65(17) . . . . ?
N12 C13 C14 N15 168.74(18) . . . . ?
N12 C13 C14 N18 -11.7(3) . . . . ?
C13 C8 N9 O10 177.9(2) . . . . ?
C13 C8 N9 O11 -0.1(2) . . . . ?
C13 C14 N15 N16 179.14(18) . . . . ?
C13 C14 N15 K19 87.5(2) . . . 1_655 ?
C13 C14 N18 K1 34.9(2) . . . 2_656 ?
C13 C14 N18 C17 -179.04(18) . . . . ?
C14 N15 N16 K1 131.97(13) . . . 1_545 ?
C14 N15 N16 C17 0.2(2) . . . . ?
C14 N15 N16 K19 -122.44(14) . . . 1_655 ?
N15 C14 N18 K1 -145.52(14) . . . 2_656 ?
N15 C14 N18 C17 0.6(2) . . . . ?
N15 N16 C17 N18 0.2(2) . . . . ?
N16 C17 N18 K1 138.88(16) . . . 2_656 ?
N16 C17 N18 C14 -0.5(2) . . . . ?
N18 C14 N15 N16 -0.5(2) . . . . ?
N18 C14 N15 K19 -92.12(18) . . . 1_655 ?
K19 N2 N3 K1 -104.4(2) 1_655 . . 2_665 ?
K19 N2 N3 N4 141.22(15) 1_655 . . . ?
K19 N2 C7 N5 -122.37(18) 1_655 . . . ?
K19 N2 C7 C8 59.0(3) 1_655 . . . ?
K19 N3 N4 K1 -150.8(2) 1_655 . . 2_665 ?
K19 N3 N4 N5 61.9(3) 1_655 . . . ?
K19 N3 N4 K19 -50.8(2) 1_655 . . 2 ?
K19 N4 N5 O6 -71.92(19) 2 . . . ?
K19 N4 N5 C7 106.52(15) 2 . . . ?
K19 O11 N12 K1 44.98(16) 2_556 . . 2_656 ?
K19 O11 N12 C13 -156.82(13) 2_556 . . . ?
K19 N15 N16 K1 -105.58(10) 1_655 . . 1_545 ?
K19 N15 N16 C17 122.60(14) 1_655 . . . ?
K19 N16 C17 N18 75.9(2) 1_655 . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -1.0000 -1.0000 0.0206 -0.0651 0.4500
2.0000 1.0000 1.0000 -0.0206 0.0651 -0.4500
-0.0000 -1.0000 2.0000 0.0021 -0.4068 -0.1122
0.2807 5.1440 5.4316 0.9451 0.0745 -0.3181
-0.1661 -5.1326 -5.3929 -0.9531 -0.0752 0.2930
3.8184 3.8650 0.0309 0.0838 0.6581 -0.7482
0.1919 5.6855 2.9576 0.8660 0.4720 -0.1652
-4.4223 -2.5185 -0.3305 0.1256 -0.4321 0.8930
-0.1311 -5.1385 0.1873 -0.6078 -0.7940 -0.0119
0.0421 0.3410 -6.3615 -0.3610 0.8711 0.3329
