#------------------------------------------------------------------------------
#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564076.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_1564076
loop_
_publ_author_name
'Świderski, Grzegorz'
'Łyszczek, Renata'
'Wojtulewski, Sławomir'
'Kalinowska, Monika'
'Świsłocka, Renata'
'Lewandowski, Włodzimierz'
_publ_section_title
;
 Comparison of structural, spectroscopic, theoretical and thermal
 properties of metal complexes (Zn(II), Mn(II), Cu(II), Ni(II) and Co(II))
 of pyridazine-3-carboxylic acid and pyridazine-4-carboxylic acids
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119865
_journal_paper_doi               10.1016/j.ica.2020.119865
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C10 H14 Mn N4 O8, 2(H2 O)'
_chemical_formula_sum            'C10 H18 Mn N4 O10'
_chemical_formula_weight         409.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 97.344(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1170(10)
_cell_length_b                   6.7745(3)
_cell_length_c                   6.2323(4)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.1890
_cell_measurement_theta_min      4.6720
_cell_volume                     800.51(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  38.00   1.00    1.00    --   43.67  77.00 -90.00   49
  2  ω     49.00 107.00   1.00    1.00    --   43.67  77.00 -90.00   58
  3  ω    112.00 150.00   1.00    1.00    --   43.67  77.00 -90.00   38
  4  ω    135.00 176.00   1.00    1.00    --   87.33 104.00 -90.00   41
  5  ω    140.00 166.00   1.00    1.00    --   87.33 155.00 -43.00   26
  6  ω    134.00 168.00   1.00    1.00    --   87.33 104.00-150.00   34
  7  ω    141.00 174.00   1.00    1.00    --  131.00  77.00 -90.00   33
  8  ω    148.00 174.00   1.00    1.00    --  131.00  77.00-180.00   26
  9  ω    120.00 146.00   1.00    1.00    --  131.00  99.00-180.00   26
 10  ω    106.00 161.00   1.00    1.00    --  131.00  77.00-150.00   55
 11  ω    102.00 177.00   1.00    1.00    --   87.33 104.00 -30.00   75
 12  ω    140.00 175.00   1.00    1.00    --  131.00  43.00  60.00   35
 13  ω    152.00 177.00   1.00    1.00    --  131.00  77.00  30.00   25
 14  ω    138.00 164.00   1.00    1.00    --   98.00  51.00  90.23   26
 15  ω    139.00 165.00   1.00    1.00    --  131.00  65.00 150.00   26
 16  ω    113.00 138.00   1.00    1.00    --  131.00 120.00 158.00   25
 17  ω    111.00 149.00   1.00    1.00    --  131.00  99.00 150.00   38
 18  ω    127.00 165.00   1.00    1.00    --   87.33 138.00  60.00   38
 19  ω    125.00 177.00   1.00    1.00    --  131.00  77.00 -30.00   52
 20  ω    115.00 167.00   1.00    1.00    --  131.00 125.00  60.00   52
 21  ω    107.00 162.00   1.00    1.00    --  131.00  77.00 120.00   55
 22  ω     93.00 123.00   1.00    1.00    --   87.33 138.00  60.00   30
 23  ω     94.00 149.00   1.00    1.00    --   43.67 125.00  60.00   55
 24  ω     88.00 113.00   1.00    1.00    --   43.67 155.00 -43.00   25
 25  ω     74.00 173.00   1.00    1.00    --   87.33  77.00  30.00   99
 26  ω    112.00 138.00   1.00    1.00    --  131.00 178.00-120.00   26
 27  ω     87.00 138.00   1.00    1.00    --  131.00 178.00 -90.00   51
 28  ω     78.00 128.00   1.00    1.00    --  131.00 155.00 -43.00   50
 29  ω     78.00 104.00   1.00    1.00    --  131.00  77.00 -30.00   26
 30  ω     78.00 121.00   1.00    1.00    --  131.00  65.00 -60.00   43
 31  ω     81.00 178.00   1.00    1.00    --  131.00  65.00   0.00   97
 32  ω     81.00 123.00   1.00    1.00    --  131.00  65.00  60.00   42
 33  ω     76.00 140.00   1.00    1.00    --  131.00  77.00  60.00   64
 34  ω     76.00 127.00   1.00    1.00    --  131.00  65.00 -30.00   51
 35  ω     78.00 139.00   1.00    1.00    --  131.00  65.00-120.00   61
 36  ω     81.00 121.00   1.00    1.00    --  131.00  77.00-180.00   40
 37  ω     77.00 127.00   1.00    1.00    --  131.00  65.00-180.00   50
 38  ω     78.00 139.00   1.00    1.00    --  131.00  77.00 -90.00   61
 39  ω     77.00 115.00   1.00    1.00    --  131.00  65.00-150.00   38
 40  ω     77.00 102.00   1.00    1.00    --  131.00  77.00-150.00   25
 41  ω     78.00 147.00   1.00    1.00    --  131.00  77.00-120.00   69
 42  ω     76.00 119.00   1.00    1.00    --  131.00  65.00 -90.00   43
 43  ω     77.00 132.00   1.00    1.00    --  131.00  77.00 -60.00   55
 44  ω     76.00 146.00   1.00    1.00    --  131.00  77.00  30.00   70
 45  ω     77.00 118.00   1.00    1.00    --  131.00  65.00  90.00   41
 46  ω     78.00 132.00   1.00    1.00    --  131.00  65.00 120.00   54
 47  ω     76.00 178.00   1.00    1.00    --  131.00  77.00  90.00  102
 48  ω     76.00 132.00   1.00    1.00    --  131.00  77.00 150.00   56
 49  ω     76.00 102.00   1.00    1.00    --  131.00  77.00 120.00   26
 50  ω     76.00 115.00   1.00    1.00    --  131.00  65.00 150.00   39
 51  ω     69.00  97.00   1.00    1.00    --  131.00  43.00  60.00   28
 52  ω     43.00  71.00   1.00    1.00    --   98.00  77.00 -23.02   28
 53  ω     32.00  58.00   1.00    1.00    --   87.33  77.00  60.00   26
 54  ω     40.00 123.00   1.00    1.00    --   98.00  51.00  90.23   83
 55  ω     38.00  79.00   1.00    1.00    --   98.00  49.00 138.44   41
 56  ω     33.00  69.00   1.00    1.00    --   87.33  77.00  30.00   36
 57  ω     15.00  43.00   1.00    1.00    --   70.00  82.00  96.58   28
 58  ω      5.00  32.00   1.00    1.00    --   62.00  90.00 166.81   27
 59  ω     -2.00  23.00   1.00    1.00    --   58.00  96.00  52.92   25
 60  ω      5.00  30.00   1.00    1.00    --   62.00  90.00   9.79   25
 61  ω      6.00  32.00   1.00    1.00    --   62.00  89.00 -10.66   26
 62  ω     -1.00  26.00   1.00    1.00    --   58.00  93.00 -50.81   27
 63  ω     -9.00  16.00   1.00    1.00    --   54.00 104.00-111.96   25
 64  ω     34.00  61.00   1.00    1.00    --   87.33  77.00-150.00   27
 65  ω     35.00  77.00   1.00    1.00    --   94.00  50.00 -66.71   42
 66  ω     23.00 178.00   1.00    1.00    --  131.00 -32.00   0.00  155
 67  ω    107.00 173.00   1.00    1.00    --  131.00 -89.00-120.00   66
 68  ω    122.00 169.00   1.00    1.00    --  131.00 -77.00-150.00   47
 69  ω     88.00 133.00   1.00    1.00    --  131.00-155.00 -82.00   45
 70  ω     77.00 102.00   1.00    1.00    --  131.00 -99.00   0.00   25
 71  ω     58.00 119.00   1.00    1.00    --  131.00-120.00  75.00   61
 72  ω    144.00 178.00   1.00    1.00    --  131.00 -89.00 150.00   34
 73  ω     55.00 104.00   1.00    1.00    --  131.00 -99.00  90.00   49
 74  ω     55.00 156.00   1.00    1.00    --  131.00 -65.00  30.00  101
 75  ω     72.00  97.00   1.00    1.00    --  131.00 -77.00-150.00   25
 76  ω     51.00  88.00   1.00    1.00    --  131.00 -89.00-120.00   37
 77  ω     54.00  96.00   1.00    1.00    --  131.00 -99.00-150.00   42
 78  ω     25.00 107.00   1.00    1.00    --  131.00 -99.00 -90.00   82
 79  ω     34.00  60.00   1.00    1.00    --  131.00 -99.00   0.00   26
 80  ω     28.00  54.00   1.00    1.00    --  131.00-120.00  75.00   26
 81  ω     52.00  78.00   1.00    1.00    --  131.00 -89.00 150.00   26
 82  ω     50.00  83.00   1.00    1.00    --   43.67-120.00  75.00   33
 83  ω     21.00  46.00   1.00    1.00    --    0.00-120.00  75.00   25
 84  ω      7.00  51.00   1.00    1.00    --    0.00 -99.00   0.00   44
 85  ω      2.00  48.00   1.00    1.00    --    0.00 -99.00 -30.00   46
 86  ω     10.00  60.00   1.00    1.00    --    0.00 -99.00-120.00   50
 87  ω    -56.00 -31.00   1.00    1.00    --  -86.50 -77.00  30.00   25
 88  ω    -62.00 -33.00   1.00    1.00    --  -86.50 -77.00 -30.00   29
 89  ω    -61.00 -35.00   1.00    1.00    --  -86.50 -72.00   3.00   26
 90  ω    -59.00 -33.00   1.00    1.00    --  -86.50 -77.00 -60.00   26
 91  ω    -66.00 -33.00   1.00    1.00    --  -86.50 -75.00 -82.75   33
 92  ω    -58.00 -33.00   1.00    1.00    --  -86.50 -77.00-120.00   25
 93  ω    -61.00 -31.00   1.00    1.00    --  -86.50 -77.00-168.90   30
 94  ω    -61.00 -31.00   1.00    1.00    --  -86.50 -77.00-150.00   30
 95  ω    -86.00 -60.00   1.00    1.00    --  -43.67-155.00 -82.00   26
 96  ω   -106.00 -81.00   1.00    1.00    --    0.00-155.00 -82.00   25
 97  ω   -134.00 -80.00   1.00    1.00    --  -43.67 -99.00-150.00   54
 98  ω   -117.00 -75.00   1.00    1.00    --  -86.50 -77.00-150.00   42
 99  ω    -92.00 -67.00   1.00    1.00    --  -86.50 -77.00-168.90   25
100  ω   -129.00 -81.00   1.00    1.00    --  -86.50-104.00-150.00   48
101  ω   -145.00-110.00   1.00    1.00    --  -86.50-155.00 -82.00   35
102  ω   -152.00-102.00   1.00    1.00    --  -43.67 -99.00 -60.00   50
103  ω   -109.00   0.00   1.00    1.00    --  -43.67 -57.00   0.00  109
104  ω    -63.00 -21.00   1.00    1.00    --  -43.67 -57.00  90.00   42
105  ω    -65.00 -35.00   1.00    1.00    --  -86.50 -77.00  73.63   30
106  ω    -64.00 -31.00   1.00    1.00    --  -86.50 -77.00  98.92   33
107  ω    -79.00  50.00   1.00    1.00    --  -43.67 -19.00 120.00  129
108  ω    -53.00 -28.00   1.00    1.00    --  -86.50 120.00 158.00   25
109  ω    -48.00 -18.00   1.00    1.00    --    0.00 120.00 158.00   30
110  ω    -30.00  -5.00   1.00    1.00    --   43.67 123.00-174.66   25
111  ω    -89.00 -64.00   1.00    1.00    --  -86.50 155.00 -43.00   25
112  ω   -142.00 -83.00   1.00    1.00    --  -43.67 -19.00 120.00   59
113  ω   -125.00 -88.00   1.00    1.00    --  -43.67 -57.00  90.00   37
114  ω   -134.00 -87.00   1.00    1.00    --  -43.67 -99.00  90.00   47
115  ω    -99.00 -33.00   1.00    1.00    --  -86.50 -73.00 123.91   66
116  ω   -142.00-106.00   1.00    1.00    --  -86.50 -77.00  73.63   36
117  ω   -149.00 -82.00   1.00    1.00    --  -43.67-120.00  75.00   67
118  ω   -146.00 -73.00   1.00    1.00    --  -86.50 -77.00 -30.00   73
119  ω   -151.00-126.00   1.00    1.00    --  -86.50-120.00  75.00   25
120  ω   -154.00 -76.00   1.00    1.00    --  -86.50 -77.00  30.00   78
121  ω   -146.00 -97.00   1.00    1.00    --  -86.50 -75.00 -82.75   49
122  ω   -160.00-135.00   1.00    1.00    --  -86.50-104.00-150.00   25
123  ω   -167.00-141.00   1.00    1.00    --  -86.50 -77.00-150.00   26
124  ω   -177.00 -74.00   1.00    1.00    --  -86.50 -77.00-120.00  103
125  ω   -177.00 -77.00   1.00    1.00    --  -86.50 -77.00 -60.00  100
126  ω   -176.00-122.00   1.00    1.00    --  -86.50 -73.00 123.91   54
127  ω   -140.00 -41.00   1.00    1.00    --  -86.50 -64.00 150.00   99
128  ω   -176.00 -75.00   1.00    1.00    --  -86.50 -72.00   3.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0360690000
_diffrn_orient_matrix_UB_12      0.1929783000
_diffrn_orient_matrix_UB_13      -0.0569584000
_diffrn_orient_matrix_UB_21      -0.0721911000
_diffrn_orient_matrix_UB_22      0.1041303000
_diffrn_orient_matrix_UB_23      -0.0337180000
_diffrn_orient_matrix_UB_31      0.0091810000
_diffrn_orient_matrix_UB_32      0.0603530000
_diffrn_orient_matrix_UB_33      0.2402638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1652
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5708
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.450
_diffrn_reflns_theta_min         4.664
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.306
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.791
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         891
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0866
_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)+(0.1669P)²+3.1476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                860
_reflns_number_total             891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-512-119865.cif
_cod_data_source_block           exp_3224_twin1_hklf4
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         204.61
_cod_original_formula_moiety         '0.5(C10 H14 Mn N4 O8), H2 O'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C5 H9 Mn0.50 N2 O5'
_cod_database_code               1564076
_chemical_oxdiff_formula         'C20  H36  Mn2  N8  O20  '
_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   0.562
_shelx_estimated_absorpt_t_min   0.193
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 C5, C4, C7, O2, H2WA, O2W, H2WB
 with sigma of 0.1
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mn1 Mn 0.500000 0.500000 0.000000 0.0231(5) Uani 1 4 d S T P . .
O1W O 0.53136(18) 0.7286(6) 0.2437(5) 0.0327(9) Uani 1 1 d . . . . .
H1WA H 0.499591 0.823282 0.237484 0.049 Uiso 1 1 d GR . . . .
H1WB H 0.569501 0.791809 0.215986 0.049 Uiso 1 1 d GR . . . .
O2W O 0.0743(3) 0.500000 0.7335(9) 0.0360(12) Uani 1 2 d S T P . .
H2WA H 0.104210 0.500000 0.643617 0.054 Uiso 1 2 d GS T P . .
H2WB H 0.097478 0.500000 0.858496 0.054 Uiso 1 2 d GS T P . .
O1 O 0.1352(3) 0.500000 0.1589(10) 0.0407(14) Uani 1 2 d S T P . .
O2 O 0.1828(3) 0.500000 0.5021(10) 0.058(2) Uani 1 2 d S T P . .
N1 N 0.3926(3) 0.500000 0.1126(9) 0.0267(12) Uani 1 2 d S T P . .
N2 N 0.3353(3) 0.500000 -0.0408(9) 0.0321(14) Uani 1 2 d S T P . .
C4 C 0.2601(3) 0.500000 0.2398(10) 0.0241(13) Uani 1 2 d S T P . .
C3 C 0.2720(4) 0.500000 0.0224(11) 0.0297(15) Uani 1 2 d S T P . .
H3 H 0.232128 0.500000 -0.085693 0.036 Uiso 1 2 calc RS T P . .
C5 C 0.3184(4) 0.500000 0.3920(11) 0.0303(15) Uani 1 2 d S T P . .
H5 H 0.314100 0.500000 0.542168 0.036 Uiso 1 2 calc RS T P . .
C7 C 0.1873(4) 0.500000 0.3064(12) 0.0316(15) Uani 1 2 d S T P . .
C6 C 0.3844(4) 0.500000 0.3195(11) 0.0329(16) Uani 1 2 d S T P . .
H6 H 0.425280 0.500000 0.423667 0.039 Uiso 1 2 calc RS T P . .
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'
Mn Mn -0.5299 2.8052 '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 4 0 0.1507
-1 -1 4 0.1248
-2 -4 0 0.1507
12 0 0 0.0620
-12 0 0 0.0270
1 0 -4 0.1299
-1 0 4 0.1299
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
O1W Mn1 O1W 90.4(2) 5_665 6_565
O1W Mn1 O1W 89.6(2) 6_565 .
O1W Mn1 O1W 180.0 5_665 .
O1W Mn1 O1W 89.6(2) 5_665 2_655
O1W Mn1 O1W 180.00(13) 6_565 2_655
O1W Mn1 O1W 90.4(2) 2_655 .
O1W Mn1 N1 92.08(14) . 5_665
O1W Mn1 N1 92.08(14) 6_565 5_665
O1W Mn1 N1 87.92(14) 5_665 5_665
O1W Mn1 N1 87.92(14) 6_565 .
O1W Mn1 N1 87.92(14) 2_655 5_665
O1W Mn1 N1 87.92(14) . .
O1W Mn1 N1 92.08(14) 5_665 .
O1W Mn1 N1 92.08(14) 2_655 .
N1 Mn1 N1 180.0 . 5_665
Mn1 O1W H1WA 110.9 . .
Mn1 O1W H1WB 111.5 . .
H1WA O1W H1WB 102.8 . .
H2WA O2W H2WB 106.9 . .
N2 N1 Mn1 117.8(4) . .
C6 N1 Mn1 122.1(4) . .
C6 N1 N2 120.1(5) . .
C3 N2 N1 118.6(6) . .
C3 C4 C7 122.5(6) . .
C5 C4 C3 116.8(6) . .
C5 C4 C7 120.7(6) . .
N2 C3 C4 123.8(6) . .
N2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C4 C5 H5 121.1 . .
C4 C5 C6 117.8(6) . .
C6 C5 H5 121.1 . .
O1 C7 C4 118.0(6) . .
O2 C7 O1 124.8(7) . .
O2 C7 C4 117.3(7) . .
N1 C6 C5 122.9(6) . .
N1 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1W 2.198(3) 5_665
Mn1 O1W 2.198(3) .
Mn1 O1W 2.198(3) 6_565
Mn1 O1W 2.198(3) 2_655
Mn1 N1 2.252(6) 5_665
Mn1 N1 2.252(6) .
O1W H1WA 0.8806 .
O1W H1WB 0.8814 .
O2W H2WA 0.8501 .
O2W H2WB 0.8453 .
O1 C7 1.266(10) .
O2 C7 1.234(9) .
N1 N2 1.360(8) .
N1 C6 1.319(8) .
N2 C3 1.320(9) .
C4 C3 1.402(9) .
C4 C5 1.369(9) .
C4 C7 1.502(9) .
C3 H3 0.9500 .
C5 H5 0.9500 .
C5 C6 1.393(10) .
C6 H6 0.9500 .
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
O1W H1WB O1 0.88 1.95 2.805(6) 162.7 3 yes
O2W H2WA O2 0.85 1.84 2.673(8) 167.6 . yes
O2W H2WB O1 0.85 1.92 2.756(8) 170.6 1_556 yes
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
2.4745 4.3048 -0.2712 0.9354 0.2788 0.2174
-1.3231 -0.8727 3.9645 -0.4419 -0.1290 0.8877
-2.4433 -4.3110 0.1063 -0.9261 -0.2761 -0.2571
12.2847 -0.3214 -0.0146 0.3819 -0.9198 0.0899
-12.2847 0.3214 0.0146 -0.3819 0.9198 -0.0899
0.9207 0.1286 -4.0382 0.2880 0.0831 -0.9540
-0.9207 -0.1286 4.0382 -0.2880 -0.0831 0.9540
