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#$Date: 2024-07-05 20:58:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159895.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_7159895
loop_
_publ_author_name
'Gerasimova, Tatiana P.'
'Zagidullin, Almaz A.'
'Nikolaeva, Anastasiia N.'
'Fayzullin, Robert R.'
'Saitova, Aliya M.'
'Miluykov, Vasili A.'
'Grimme, Stefan'
'Katsyuba, Sergey A.'
_publ_section_title
;
 Structural flexibility of favipiravir and its structural analogues in
 solutions: experimental and computational insight.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3668
_journal_page_last               3683
_journal_paper_doi               10.1039/d4ob00404c
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C8 H10 K N5 O5'
_chemical_formula_sum            'C8 H10 K N5 O5'
_chemical_formula_weight         295.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                86.9918(11)
_cell_angle_beta                 85.9992(11)
_cell_angle_gamma                68.7003(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1404(3)
_cell_length_b                   8.4811(4)
_cell_length_c                   9.2843(4)
_cell_measurement_reflns_used    31722
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      37.66
_cell_measurement_theta_min      2.20
_cell_volume                     595.49(4)
_computing_cell_refinement       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_reduction        'APEX4 v2021.10-0 (Bruker AXS)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70459
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.780
_diffrn_reflns_theta_min         2.200
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Stalke et al., 2015)

 Equivalent reflections defined by point group -1 for scaling and error model
 Mean and maximum errors in direction cosine check function =   0.001   0.003
 Restraint esd for equal adjacent scale factors =  0.0090
 Maximum odd and even orders for spherical harmonics =   1   4
 wR2(int) =  0.1614 (selected reflections only, before parameter refinement)
 wR2(int) =  0.0532 (selected reflections only, after parameter refinement)

   70839 total and   5676 unique reflections assuming Friedel's law
 plus   2776 total and  1529 unique reflections in fast scans
 Reflections rejected for which |I-|/su >   3.00
 where:  su^2 = sigma(I)^2 + (  0.04000 )^2  (sigma(I) from SAINT)

   70457 total and   5676 unique reflections left after |I-|/su test
 plus   2692 total and  1520 unique reflections in fast scans
 su^2 = [K*sigma(I)]^2 + [g]^2  where sigma(I) is from SAINT

 Error model 5: refine all K and overall g
 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1  21.9  0.0409  0.152 - 0.377  0.991 - 1.040  0.918  0.0262  38.2    4169    3080
   2  21.9  0.0348  0.078 - 0.221  0.987 - 1.039  0.911  0.0262  38.2    4140    3301
   3  21.9  0.0344  0.103 - 0.142  0.987 - 1.025  0.921  0.0262  38.2    4073    3292
   4  21.9  0.0415  0.119 - 0.350  0.987 - 1.035  0.889  0.0262  38.2    4140    3165
   5  21.9  0.0404  0.144 - 0.280  0.991 - 1.036  0.943  0.0262  38.2    4164    3145
   6  21.9  0.0405  0.099 - 0.336  0.987 - 1.037  0.934  0.0262  38.2    4206    3166
   7  21.9  0.0435  0.142 - 0.384  0.987 - 1.038  0.960  0.0262  38.2    4201    3119
   8  21.9  0.0359  0.128 - 0.189  0.987 - 1.027  0.933  0.0262  38.2    4114    3234
   9  21.9  0.0418  0.148 - 0.349  0.987 - 1.029  0.908  0.0262  38.2    4170    3144
  10  21.9  0.0324  0.082 - 0.146  0.987 - 1.035  0.933  0.0262  38.2    4115    3409
  11  21.9  0.0424  0.127 - 0.366  0.987 - 1.031  0.923  0.0262  38.2    4135    3117
  12  21.9  0.0384  0.102 - 0.313  0.988 - 1.040  0.959  0.0262  38.2    6218    4971
  13  21.9  0.0411  0.120 - 0.312  0.987 - 1.040  1.022  0.0262  38.2    6873    5368
  14 -21.9  0.0371  0.081 - 0.275  0.987 - 1.040  0.933  0.0262  38.2    4081    3189
  15  34.9  0.0288  0.141 - 0.311  0.994 - 1.040  0.891  0.0262  38.2    4493    3782
  16   0.0  0.0351  0.189 - 0.268  0.991 - 1.040  1.061  0.0262  38.2    1761    1492
  17   0.0  0.0320  0.154 - 0.256  0.987 - 1.026  1.014  0.0262  38.2    1404    1216
  18f  0.0  0.0980  1.137 - 2.997  0.989 - 1.034  1.084  0.0262  38.2    2692    1689

       2 Overloads replaced by fast scan measurements
   70459 Corrected reflections written to file hkl
 Estimated minimum and maximum transmission:  0.7348  0.8806
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.0800
 3lambda correction factor = 0.00150
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+0.1456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4715
_reflns_number_total             5678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00404c2.cif
_cod_data_source_block           zagid009
_cod_depositor_comments
'Adding full bibliography for 7159893--7159895.cif.'
_cod_database_code               7159895
_shelx_shelxl_version_number     2018/3
_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   0.767
_shelx_estimated_absorpt_t_max   0.941
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 0.01504(2) 0.74057(2) 0.92295(2) 0.02027(5) Uani 1 1 d . . . . .
O1 O 0.20721(8) 0.93192(8) 1.00907(8) 0.02690(14) Uani 1 1 d . . . . .
O2 O -0.22363(11) 0.82845(10) 0.69740(8) 0.03382(16) Uani 1 1 d . . . . .
O3 O 0.75014(8) 0.64148(8) 1.03977(7) 0.02239(12) Uani 1 1 d . . . . .
O51 O 0.20260(9) 0.58519(9) 0.65040(8) 0.02844(14) Uani 1 1 d . . . . .
O52 O 0.43495(10) 0.37529(9) 0.57921(8) 0.02792(14) Uani 1 1 d . . . . .
N1 N 0.44878(10) 0.88598(10) 1.13532(8) 0.02281(14) Uani 1 1 d . . . . .
N2 N 0.38122(9) 0.67249(8) 0.83731(7) 0.01667(12) Uani 1 1 d . . . . .
N3 N 0.74400(9) 0.48895(9) 0.84811(8) 0.02083(13) Uani 1 1 d . . . . .
N4 N -0.17815(11) 0.87102(10) 0.45692(9) 0.02701(16) Uani 1 1 d . . . . .
N5 N 0.36125(10) 0.50011(9) 0.65394(8) 0.02001(13) Uani 1 1 d . . . . .
C1 C 0.36504(10) 0.85386(10) 1.02888(9) 0.01809(13) Uani 1 1 d . . . . .
C2 C 0.47301(10) 0.71092(9) 0.93228(8) 0.01597(12) Uani 1 1 d . . . . .
C3 C 0.66147(10) 0.61548(10) 0.94438(8) 0.01714(13) Uani 1 1 d . . . . .
C4 C 0.64786(11) 0.45651(10) 0.75329(9) 0.02016(14) Uani 1 1 d . . . . .
H4 H 0.703109 0.370028 0.685766 0.024 Uiso 1 1 calc R U . . .
C5 C 0.46736(10) 0.54642(10) 0.75033(8) 0.01721(13) Uani 1 1 d . . . . .
C6 C -0.17378(12) 0.77565(11) 0.57469(10) 0.02434(16) Uani 1 1 d . . . . .
H6 H -0.128457 0.656450 0.563998 0.029 Uiso 1 1 calc R U . . .
C7 C -0.2507(3) 1.05379(16) 0.46372(16) 0.0652(5) Uani 1 1 d . . . . .
H7A H -0.360997 1.097873 0.413456 0.098 Uiso 1 1 calc R U . . .
H7B H -0.165872 1.100737 0.417364 0.098 Uiso 1 1 calc R U . . .
H7C H -0.274224 1.086505 0.564935 0.098 Uiso 1 1 calc R U . . .
C8 C -0.11168(16) 0.79953(17) 0.31676(11) 0.0381(2) Uani 1 1 d . . . . .
H8A H -0.011893 0.832368 0.281875 0.057 Uiso 1 1 calc R U . . .
H8B H -0.205599 0.842055 0.248437 0.057 Uiso 1 1 calc R U . . .
H8C H -0.072578 0.675830 0.325194 0.057 Uiso 1 1 calc R U . . .
H1A H 0.559(2) 0.8298(19) 1.1419(16) 0.038(4) Uiso 1 1 d . . . . .
H1B H 0.3890(19) 0.9657(19) 1.1923(15) 0.035(4) 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 0.0033 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'
K K 0.2009 0.2494 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O1 86.02(2) 1_455 2_577 ?
O3 K1 O1 136.67(2) 1_455 . ?
O1 K1 O1 68.76(2) 2_577 . ?
O3 K1 O2 78.04(2) 1_455 . ?
O1 K1 O2 77.51(2) 2_577 . ?
O1 K1 O2 126.22(2) . . ?
O3 K1 N2 151.62(2) 1_455 . ?
O1 K1 N2 119.98(2) 2_577 . ?
O1 K1 N2 56.162(19) . . ?
O2 K1 N2 116.36(2) . . ?
O3 K1 O51 118.25(2) 1_455 . ?
O1 K1 O51 132.97(2) 2_577 . ?
O1 K1 O51 104.48(2) . . ?
O2 K1 O51 70.18(2) . . ?
N2 K1 O51 53.478(19) . . ?
O3 K1 N3 88.22(2) 1_455 2_667 ?
O1 K1 N3 119.94(2) 2_577 2_667 ?
O1 K1 N3 75.97(2) . 2_667 ?
O2 K1 N3 157.25(2) . 2_667 ?
N2 K1 N3 69.541(19) . 2_667 ?
O51 K1 N3 101.61(2) . 2_667 ?
O3 K1 O3 84.442(19) 1_455 2_667 ?
O1 K1 O3 160.49(2) 2_577 2_667 ?
O1 K1 O3 107.728(18) . 2_667 ?
O2 K1 O3 116.85(2) . 2_667 ?
N2 K1 O3 67.300(18) . 2_667 ?
O51 K1 O3 66.439(19) . 2_667 ?
N3 K1 O3 42.843(18) 2_667 2_667 ?
O3 K1 C3 20.048(18) 1_455 1_455 ?
O1 K1 C3 89.87(2) 2_577 1_455 ?
O1 K1 C3 153.37(2) . 1_455 ?
O2 K1 C3 59.71(2) . 1_455 ?
N2 K1 C3 149.27(2) . 1_455 ?
O51 K1 C3 101.73(2) . 1_455 ?
N3 K1 C3 103.31(2) 2_667 1_455 ?
O3 K1 C3 86.979(18) 2_667 1_455 ?
O3 K1 C3 92.781(19) 1_455 2_667 ?
O1 K1 C3 143.32(2) 2_577 2_667 ?
O1 K1 C3 88.22(2) . 2_667 ?
O2 K1 C3 138.05(2) . 2_667 ?
N2 K1 C3 59.832(19) . 2_667 ?
O51 K1 C3 79.122(19) . 2_667 ?
N3 K1 C3 23.532(19) 2_667 2_667 ?
O3 K1 C3 21.356(17) 2_667 2_667 ?
C3 K1 C3 101.323(17) 1_455 2_667 ?
O3 K1 K1 45.745(14) 1_455 2_567 ?
O1 K1 K1 129.401(18) 2_577 2_567 ?
O1 K1 K1 132.536(17) . 2_567 ?
O2 K1 K1 101.240(18) . 2_567 ?
N2 K1 K1 105.959(15) . 2_567 ?
O51 K1 K1 90.552(16) . 2_567 ?
N3 K1 K1 56.825(15) 2_667 2_567 ?
O3 K1 K1 38.697(12) 2_667 2_567 ?
C3 K1 K1 51.096(13) 1_455 2_567 ?
C3 K1 K1 50.228(14) 2_667 2_567 ?
O3 K1 K1 113.607(15) 1_455 2_577 ?
O1 K1 K1 34.525(14) 2_577 2_577 ?
O1 K1 K1 34.236(13) . 2_577 ?
O2 K1 K1 103.224(17) . 2_577 ?
N2 K1 K1 87.882(15) . 2_577 ?
O51 K1 K1 124.297(16) . 2_577 ?
N3 K1 K1 98.852(16) 2_667 2_577 ?
O3 K1 K1 138.947(13) 2_667 2_577 ?
C3 K1 K1 122.832(15) 1_455 2_577 ?
C3 K1 K1 117.725(15) 2_667 2_577 ?
K1 K1 K1 142.581(9) 2_567 2_577 ?
C1 O1 K1 131.46(6) . 2_577 ?
C1 O1 K1 116.45(5) . . ?
K1 O1 K1 111.24(2) 2_577 . ?
C6 O2 K1 120.73(6) . . ?
C3 O3 K1 111.93(5) . 1_655 ?
C3 O3 K1 93.87(5) . 2_667 ?
K1 O3 K1 95.558(19) 1_655 2_667 ?
N5 O51 K1 117.53(5) . . ?
C1 N1 H1A 119.2(10) . . ?
C1 N1 H1B 117.6(10) . . ?
H1A N1 H1B 123.2(13) . . ?
C2 N2 C5 117.47(7) . . ?
C2 N2 K1 115.46(5) . . ?
C5 N2 K1 119.95(5) . . ?
C4 N3 C3 118.41(7) . . ?
C4 N3 K1 131.35(6) . 2_667 ?
C3 N3 K1 92.91(5) . 2_667 ?
C6 N4 C7 120.54(9) . . ?
C6 N4 C8 122.27(9) . . ?
C7 N4 C8 117.19(10) . . ?
O51 N5 O52 122.94(7) . . ?
O51 N5 C5 119.20(7) . . ?
O52 N5 C5 117.86(7) . . ?
O1 C1 N1 123.44(8) . . ?
O1 C1 C2 120.30(7) . . ?
N1 C1 C2 116.25(7) . . ?
N2 C2 C3 121.54(7) . . ?
N2 C2 C1 114.27(7) . . ?
C3 C2 C1 124.13(7) . . ?
O3 C3 N3 118.84(7) . . ?
O3 C3 C2 123.12(7) . . ?
N3 C3 C2 118.02(7) . . ?
O3 C3 K1 48.02(4) . 1_655 ?
N3 C3 K1 91.44(5) . 1_655 ?
C2 C3 K1 131.56(5) . 1_655 ?
O3 C3 K1 64.78(4) . 2_667 ?
N3 C3 K1 63.55(4) . 2_667 ?
C2 C3 K1 147.63(5) . 2_667 ?
K1 C3 K1 78.677(17) 1_655 2_667 ?
N3 C4 C5 121.26(7) . . ?
N3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N2 C5 C4 123.21(7) . . ?
N2 C5 N5 116.14(7) . . ?
C4 C5 N5 120.59(7) . . ?
O2 C6 N4 125.42(9) . . ?
O2 C6 H6 117.3 . . ?
N4 C6 H6 117.3 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 O3 2.7253(7) 1_455 ?
K1 O1 2.7858(7) 2_577 ?
K1 O1 2.8063(7) . ?
K1 O2 2.8402(8) . ?
K1 N2 2.8841(7) . ?
K1 O51 2.9698(8) . ?
K1 N3 3.0869(7) 2_667 ?
K1 O3 3.1221(7) 2_667 ?
K1 C3 3.4008(8) 1_455 ?
K1 C3 3.4433(8) 2_667 ?
K1 K1 4.3385(4) 2_567 ?
K1 K1 4.6152(4) 2_577 ?
O1 C1 1.2350(10) . ?
O2 C6 1.2330(11) . ?
O3 C3 1.2567(10) . ?
O51 N5 1.2313(10) . ?
O52 N5 1.2327(9) . ?
N1 C1 1.3313(11) . ?
N1 H1A 0.857(15) . ?
N1 H1B 0.858(15) . ?
N2 C2 1.3195(10) . ?
N2 C5 1.3244(10) . ?
N3 C4 1.3195(11) . ?
N3 C3 1.3766(11) . ?
N4 C6 1.3201(12) . ?
N4 C7 1.4476(15) . ?
N4 C8 1.4491(13) . ?
N5 C5 1.4465(10) . ?
C1 C2 1.5088(11) . ?
C2 C3 1.4607(10) . ?
C4 C5 1.3895(11) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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
N1 H1A O3 0.857(15) 2.004(15) 2.7016(10) 138.0(13) . yes
N1 H1B O2 0.858(15) 2.049(15) 2.9000(11) 171.5(14) 2_577 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 O51 N5 O52 146.85(7) . . . . ?
K1 O51 N5 C5 -32.69(9) . . . . ?
K1 O1 C1 N1 26.97(13) 2_577 . . . ?
K1 O1 C1 N1 -141.34(7) . . . . ?
K1 O1 C1 C2 -154.50(6) 2_577 . . . ?
K1 O1 C1 C2 37.19(10) . . . . ?
C5 N2 C2 C3 -1.70(11) . . . . ?
K1 N2 C2 C3 148.84(6) . . . . ?
C5 N2 C2 C1 -179.06(7) . . . . ?
K1 N2 C2 C1 -28.51(8) . . . . ?
O1 C1 C2 N2 -4.91(11) . . . . ?
N1 C1 C2 N2 173.72(7) . . . . ?
O1 C1 C2 C3 177.82(8) . . . . ?
N1 C1 C2 C3 -3.55(12) . . . . ?
K1 O3 C3 N3 62.81(8) 1_655 . . . ?
K1 O3 C3 N3 -34.77(7) 2_667 . . . ?
K1 O3 C3 C2 -118.58(7) 1_655 . . . ?
K1 O3 C3 C2 143.84(7) 2_667 . . . ?
K1 O3 C3 K1 -97.58(3) 2_667 . . 1_655 ?
K1 O3 C3 K1 97.58(3) 1_655 . . 2_667 ?
C4 N3 C3 O3 176.41(8) . . . . ?
K1 N3 C3 O3 35.18(8) 2_667 . . . ?
C4 N3 C3 C2 -2.27(11) . . . . ?
K1 N3 C3 C2 -143.50(6) 2_667 . . . ?
C4 N3 C3 K1 -142.18(7) . . . 1_655 ?
K1 N3 C3 K1 76.59(2) 2_667 . . 1_655 ?
C4 N3 C3 K1 141.22(8) . . . 2_667 ?
N2 C2 C3 O3 -175.15(7) . . . . ?
C1 C2 C3 O3 1.93(12) . . . . ?
N2 C2 C3 N3 3.47(11) . . . . ?
C1 C2 C3 N3 -179.45(7) . . . . ?
N2 C2 C3 K1 124.11(7) . . . 1_655 ?
C1 C2 C3 K1 -58.80(10) . . . 1_655 ?
N2 C2 C3 K1 -80.62(12) . . . 2_667 ?
C1 C2 C3 K1 96.46(11) . . . 2_667 ?
C3 N3 C4 C5 -0.40(12) . . . . ?
K1 N3 C4 C5 123.18(7) 2_667 . . . ?
C2 N2 C5 C4 -1.14(12) . . . . ?
K1 N2 C5 C4 -150.31(6) . . . . ?
C2 N2 C5 N5 176.10(7) . . . . ?
K1 N2 C5 N5 26.93(9) . . . . ?
N3 C4 C5 N2 2.32(13) . . . . ?
N3 C4 C5 N5 -174.81(8) . . . . ?
O51 N5 C5 N2 4.88(11) . . . . ?
O52 N5 C5 N2 -174.68(7) . . . . ?
O51 N5 C5 C4 -177.80(8) . . . . ?
O52 N5 C5 C4 2.64(12) . . . . ?
K1 O2 C6 N4 -119.48(9) . . . . ?
C7 N4 C6 O2 -2.02(19) . . . . ?
C8 N4 C6 O2 177.92(10) . . . . ?
