data_redneedle2_auto
_audit_creation_date               2021-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2014/6
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Cl H4 K Mn O8 V2'
_chemical_formula_sum              'Cl H2 K Mn O8 V2'
_chemical_formula_weight           361.39
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Mn1 V1 O4 Cl1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Cl' 'Cl' 0.1484 0.1585 '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'
 'Mn' 'Mn' 0.3368 0.7283 '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'
 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     7.1863(2)
_cell_length_b                     10.1147(3)
_cell_length_c                     12.7252(4)
_cell_angle_alpha                  90
_cell_angle_beta                   106.243(3)
_cell_angle_gamma                  90
_cell_volume                       888.04(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7368
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        35.1680
_cell_measurement_theta_min        3.5620
_shelx_estimated_absorpt_T_max     0.816
_shelx_estimated_absorpt_T_min     0.630
_exptl_absorpt_coefficient_mu      4.238
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88675
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      2.703
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               692
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_unetI/netI       0.0179
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         0
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         0
_diffrn_reflns_number              2333
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.992
_diffrn_reflns_theta_min           3.335
_diffrn_reflns_v_R_equivalents     ?
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -56.00  -2.00   1.00  180.00    --   16.61 -41.00 -86.00   54
  2  ω     47.00  72.00   1.00  180.00    --   16.61  41.00  65.00   25
  3  ω     -6.00  26.00   1.00  180.00    --  -16.77  41.00  65.00   32
  4  ω      5.00  89.00   1.00  180.00    --   16.61  38.00-150.00   84
  5  ω    -57.00  26.00   1.00  180.00    --   16.61 -19.00-180.00   83
  6  ω    -46.00  25.00   1.00  180.00    --   16.61 -19.00 -60.00   71
  7  ω    -87.00 -59.00   1.00  180.00    --  -16.77-178.00-150.00   28
  8  ω      2.00  52.00   1.00  180.00    --  -16.77  38.00 -90.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0865145000
_diffrn_orient_matrix_UB_12        0.0320805000
_diffrn_orient_matrix_UB_13        -0.0296684000
_diffrn_orient_matrix_UB_21        -0.0542349000
_diffrn_orient_matrix_UB_22        -0.0568749000
_diffrn_orient_matrix_UB_23        0.0055534000
_diffrn_orient_matrix_UB_31        -0.0120664000
_diffrn_orient_matrix_UB_32        0.0255624000
_diffrn_orient_matrix_UB_33        0.0495826000
_diffrn_oxdiff_digest_frames
;
014ba3e44f929fcb02b3713bfea2ec9aff00027139e
;
_diffrn_oxdiff_digest_hkl
;
01126a79c7a7fd5ea6d951ccba4b159cbfb364
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2152
_reflns_number_total               2333
_reflns_odcompleteness_completeness  97.65
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       32.50
_reflns_special_details
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_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      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           1.826
_refine_diff_density_min           -0.497
_refine_diff_density_rms           0.117
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       128
_refine_ls_number_reflns           2333
_refine_ls_number_restraints       2
_refine_ls_R_factor_all            0.0330
_refine_ls_R_factor_gt             0.0294
_refine_ls_restrained_S_all        1.083
_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)+(0.0374P)²+1.9057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0770
_refine_ls_wR_factor_ref           0.0786
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9270(11)
 0.0730(11)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O7-H7A = O7-H7B
 0.9 with sigma of 0.01
4.a Rotating group:
 O8(H8A,H8B)
;
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     ?
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 0.74567(6) 0.27571(5) 0.74400(3) 0.01328(11) Uani 1 1 d . . . . .
 V1 V 0.42507(6) 0.02015(4) 0.60171(3) 0.00691(11) Uani 1 1 d . . . . .
 V2 V -0.07462(6) 0.01480(4) 0.60328(3) 0.00701(11) Uani 1 1 d . . . . .
 K1 K 0.20334(12) 0.34309(8) 0.62908(8) 0.0364(2) Uani 1 1 d . . . . .
 Cl1 Cl 0.84518(14) 0.14346(9) 0.91385(6) 0.0322(2) Uani 1 1 d . . . . .
 O1 O 0.6533(3) -0.0189(2) 0.56051(15) 0.0155(4) Uani 1 1 d . . . . .
 O2 O 0.1495(3) 0.0417(2) 0.55544(15) 0.0134(4) Uani 1 1 d . . . . .
 O3 O 0.0013(3) -0.0972(2) 0.70013(16) 0.0180(4) Uani 1 1 d . . . . .
 O4 O 0.4945(3) 0.1579(2) 0.66967(17) 0.0192(4) Uani 1 1 d . . . . .
 O5 O 0.4393(3) -0.1031(2) 0.68922(18) 0.0211(4) Uani 1 1 d . . . . .
 O6 O -0.0855(3) 0.1600(2) 0.66171(18) 0.0182(4) Uani 1 1 d . . . . .
 O7 O 0.6429(4) 0.4051(3) 0.6032(2) 0.0331(6) Uani 1 1 d D . . . .
 O8 O 0.7007(5) 0.6717(3) 0.6114(3) 0.0626(11) Uani 1 1 d . . . . .
 H8A H 0.8113 0.6847 0.6675 0.094 Uiso 1 1 d GR . . . .
 H8B H 0.6283 0.7449 0.6158 0.094 Uiso 1 1 d GR . . . .
 H7A H 0.681(9) 0.382(7) 0.545(3) 0.09(2) Uiso 1 1 d D . . . .
 H7B H 0.667(6) 0.4918(13) 0.611(4) 0.033(12) Uiso 1 1 d D . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Mn1 K1 4.0139(10) 1_655 ?
 Mn1 K1 3.8215(9) . ?
 Mn1 Cl1 2.4714(9) . ?
 Mn1 O3 2.177(2) 2_656 ?
 Mn1 O4 2.149(2) . ?
 Mn1 O5 2.150(2) 2_656 ?
 Mn1 O6 2.156(2) 1_655 ?
 Mn1 O7 2.175(3) . ?
 V1 V1 3.0960(8) 3_656 ?
 V1 V2 3.0979(6) 3_556 ?
 V1 K1 3.6933(9) . ?
 V1 O1 1.898(2) . ?
 V1 O1 1.9819(19) 3_656 ?
 V1 O2 1.9144(19) . ?
 V1 O4 1.642(2) . ?
 V1 O5 1.655(2) . ?
 V2 V1 3.0979(6) 3_556 ?
 V2 V2 3.1187(8) 3_556 ?
 V2 K1 3.8415(10) . ?
 V2 O1 1.908(2) 1_455 ?
 V2 O2 2.0219(19) 3_556 ?
 V2 O2 1.894(2) . ?
 V2 O3 1.651(2) . ?
 V2 O6 1.658(2) . ?
 K1 Cl1 3.0893(12) 2_656 ?
 K1 Cl1 3.1938(12) 4_465 ?
 K1 O2 3.181(2) . ?
 K1 O3 3.006(2) 2_556 ?
 K1 O4 2.747(2) . ?
 K1 O5 2.986(2) 2_656 ?
 K1 O6 2.897(2) . ?
 K1 O7 3.326(3) . ?
 K1 O8 3.322(5) 3_666 ?
 Cl1 K1 3.1938(12) 4_666 ?
 Cl1 K1 3.0893(12) 2_646 ?
 O1 V1 1.9819(19) 3_656 ?
 O1 V2 1.908(2) 1_655 ?
 O2 V2 2.0218(19) 3_556 ?
 O3 Mn1 2.177(2) 2_646 ?
 O3 K1 3.006(2) 2_546 ?
 O5 Mn1 2.150(2) 2_646 ?
 O5 K1 2.986(2) 2_646 ?
 O6 Mn1 2.157(2) 1_455 ?
 O7 H7A 0.892(10) . ?
 O7 H7B 0.893(10) . ?
 O8 K1 3.322(5) 3_666 ?
 O8 H8A 0.9170 . ?
 O8 H8B 0.9162 . ?

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 Mn1 K1 133.01(3) . 1_655 ?
 Cl1 Mn1 K1 116.48(3) . . ?
 Cl1 Mn1 K1 110.14(3) . 1_655 ?
 O3 Mn1 K1 133.55(6) 2_656 . ?
 O3 Mn1 K1 47.48(5) 2_656 1_655 ?
 O3 Mn1 Cl1 91.31(6) 2_656 . ?
 O4 Mn1 K1 127.36(6) . 1_655 ?
 O4 Mn1 K1 44.70(6) . . ?
 O4 Mn1 Cl1 94.98(7) . . ?
 O4 Mn1 O3 173.24(8) . 2_656 ?
 O4 Mn1 O5 87.37(8) . 2_656 ?
 O4 Mn1 O6 90.17(8) . 1_655 ?
 O4 Mn1 O7 85.48(10) . . ?
 O5 Mn1 K1 135.01(7) 2_656 1_655 ?
 O5 Mn1 K1 51.14(6) 2_656 . ?
 O5 Mn1 Cl1 91.30(7) 2_656 . ?
 O5 Mn1 O3 94.96(8) 2_656 2_656 ?
 O5 Mn1 O6 174.51(9) 2_656 1_655 ?
 O5 Mn1 O7 82.96(10) 2_656 . ?
 O6 Mn1 K1 44.40(6) 1_655 1_655 ?
 O6 Mn1 K1 124.28(6) 1_655 . ?
 O6 Mn1 Cl1 93.81(7) 1_655 . ?
 O6 Mn1 O3 86.95(8) 1_655 2_656 ?
 O6 Mn1 O7 91.96(10) 1_655 . ?
 O7 Mn1 K1 73.84(8) . 1_655 ?
 O7 Mn1 K1 60.16(8) . . ?
 O7 Mn1 Cl1 174.22(8) . . ?
 O7 Mn1 O3 88.51(10) . 2_656 ?
 V1 V1 V2 70.850(16) 3_656 3_556 ?
 V1 V1 K1 117.09(2) 3_656 . ?
 V2 V1 K1 84.825(18) 3_556 . ?
 O1 V1 V1 38.01(6) . 3_656 ?
 O1 V1 V1 36.13(6) 3_656 3_656 ?
 O1 V1 V2 36.40(6) 3_656 3_556 ?
 O1 V1 V2 107.79(6) . 3_556 ?
 O1 V1 K1 129.72(7) . . ?
 O1 V1 K1 95.71(7) 3_656 . ?
 O1 V1 O1 74.14(9) . 3_656 ?
 O1 V1 O2 146.98(8) . . ?
 O2 V1 V1 109.26(6) . 3_656 ?
 O2 V1 V2 39.34(6) . 3_556 ?
 O2 V1 K1 59.45(6) . . ?
 O2 V1 O1 73.28(8) . 3_656 ?
 O4 V1 V1 115.25(8) . 3_656 ?
 O4 V1 V2 126.57(8) . 3_556 ?
 O4 V1 K1 43.56(7) . . ?
 O4 V1 O1 99.41(10) . . ?
 O4 V1 O1 120.65(10) . 3_656 ?
 O4 V1 O2 101.59(9) . . ?
 O4 V1 O5 109.39(12) . . ?
 O5 V1 V1 119.53(9) . 3_656 ?
 O5 V1 V2 111.30(8) . 3_556 ?
 O5 V1 K1 123.33(8) . . ?
 O5 V1 O1 97.68(10) . . ?
 O5 V1 O1 129.94(11) . 3_656 ?
 O5 V1 O2 99.01(10) . . ?
 V1 V2 V2 70.706(16) 3_556 3_556 ?
 V1 V2 K1 116.836(19) 3_556 . ?
 V2 V2 K1 82.06(2) 3_556 . ?
 O1 V2 V1 38.05(6) 1_455 3_556 ?
 O1 V2 V2 108.00(6) 1_455 3_556 ?
 O1 V2 K1 130.22(7) 1_455 . ?
 O1 V2 O2 72.51(8) 1_455 3_556 ?
 O2 V2 V1 36.88(5) 3_556 3_556 ?
 O2 V2 V1 108.05(6) . 3_556 ?
 O2 V2 V2 35.80(5) 3_556 3_556 ?
 O2 V2 V2 38.65(6) . 3_556 ?
 O2 V2 K1 55.57(6) . . ?
 O2 V2 K1 108.45(6) 3_556 . ?
 O2 V2 O1 146.07(8) . 1_455 ?
 O2 V2 O2 74.45(9) . 3_556 ?
 O3 V2 V1 124.85(8) . 3_556 ?
 O3 V2 V2 116.34(8) . 3_556 ?
 O3 V2 K1 118.31(8) . . ?
 O3 V2 O1 100.87(10) . 1_455 ?
 O3 V2 O2 101.87(10) . . ?
 O3 V2 O2 119.46(10) . 3_556 ?
 O3 V2 O6 108.69(11) . . ?
 O6 V2 V1 110.47(8) . 3_556 ?
 O6 V2 V2 122.24(8) . 3_556 ?
 O6 V2 K1 44.31(7) . . ?
 O6 V2 O1 96.50(10) . 1_455 ?
 O6 V2 O2 99.65(10) . . ?
 O6 V2 O2 131.75(10) . 3_556 ?
 Mn1 K1 V2 109.20(2) . . ?
 V1 K1 Mn1 57.156(15) . . ?
 V1 K1 V2 56.989(15) . . ?
 Cl1 K1 Mn1 145.77(3) 4_465 . ?
 Cl1 K1 Mn1 107.20(3) 2_656 . ?
 Cl1 K1 V1 152.06(4) 2_656 . ?
 Cl1 K1 V1 102.84(3) 4_465 . ?
 Cl1 K1 V2 143.58(3) 2_656 . ?
 Cl1 K1 V2 71.85(2) 4_465 . ?
 Cl1 K1 Cl1 77.44(3) 2_656 4_465 ?
 Cl1 K1 O2 153.12(5) 2_656 . ?
 Cl1 K1 O7 81.97(6) 2_656 . ?
 Cl1 K1 O7 117.84(5) 4_465 . ?
 Cl1 K1 O8 62.44(6) 4_465 3_666 ?
 Cl1 K1 O8 85.61(6) 2_656 3_666 ?
 O2 K1 Mn1 88.22(4) . . ?
 O2 K1 V1 31.22(4) . . ?
 O2 K1 V2 29.41(4) . . ?
 O2 K1 Cl1 77.62(4) . 4_465 ?
 O2 K1 O7 101.09(6) . . ?
 O2 K1 O8 74.05(7) . 3_666 ?
 O3 K1 Mn1 114.32(5) 2_556 . ?
 O3 K1 V1 123.84(5) 2_556 . ?
 O3 K1 V2 83.54(5) 2_556 . ?
 O3 K1 Cl1 82.91(5) 2_556 2_656 ?
 O3 K1 Cl1 99.88(5) 2_556 4_465 ?
 O3 K1 O2 111.20(6) 2_556 . ?
 O3 K1 O7 134.74(7) 2_556 . ?
 O3 K1 O8 160.77(8) 2_556 3_666 ?
 O4 K1 Mn1 33.38(4) . . ?
 O4 K1 V1 24.33(4) . . ?
 O4 K1 V2 77.13(5) . . ?
 O4 K1 Cl1 138.25(6) . 2_656 ?
 O4 K1 Cl1 125.38(5) . 4_465 ?
 O4 K1 O2 54.94(6) . . ?
 O4 K1 O3 120.11(7) . 2_556 ?
 O4 K1 O5 62.22(6) . 2_656 ?
 O4 K1 O6 94.34(7) . . ?
 O4 K1 O7 56.82(7) . . ?
 O4 K1 O8 78.42(8) . 3_666 ?
 O5 K1 Mn1 34.11(4) 2_656 . ?
 O5 K1 V1 86.22(5) 2_656 . ?
 O5 K1 V2 122.54(5) 2_656 . ?
 O5 K1 Cl1 165.58(6) 2_656 4_465 ?
 O5 K1 Cl1 89.29(5) 2_656 2_656 ?
 O5 K1 O2 114.23(6) 2_656 . ?
 O5 K1 O3 83.81(6) 2_656 2_556 ?
 O5 K1 O7 53.65(6) 2_656 . ?
 O5 K1 O8 111.48(8) 2_656 3_666 ?
 O6 K1 Mn1 121.73(5) . . ?
 O6 K1 V1 78.07(5) . . ?
 O6 K1 V2 23.56(4) . . ?
 O6 K1 Cl1 73.28(5) . 4_465 ?
 O6 K1 Cl1 127.17(5) . 2_656 ?
 O6 K1 O2 52.88(6) . . ?
 O6 K1 O3 60.65(6) . 2_556 ?
 O6 K1 O5 120.07(7) . 2_656 ?
 O6 K1 O7 150.82(7) . . ?
 O6 K1 O8 116.41(8) . 3_666 ?
 O7 K1 Mn1 34.55(5) . . ?
 O7 K1 V1 73.18(5) . . ?
 O7 K1 V2 129.80(6) . . ?
 O8 K1 Mn1 83.82(6) 3_666 . ?
 O8 K1 V1 70.57(6) 3_666 . ?
 O8 K1 V2 96.86(6) 3_666 . ?
 O8 K1 O7 57.98(8) 3_666 . ?
 Mn1 Cl1 K1 133.91(4) . 4_666 ?
 Mn1 Cl1 K1 112.76(4) . 2_646 ?
 K1 Cl1 K1 102.57(3) 2_646 4_666 ?
 V1 O1 V1 105.86(9) . 3_656 ?
 V1 O1 V2 141.25(11) . 1_655 ?
 V2 O1 V1 105.55(9) 1_655 3_656 ?
 V1 O2 V2 103.78(9) . 3_556 ?
 V1 O2 K1 89.33(7) . . ?
 V2 O2 V1 141.66(11) . . ?
 V2 O2 V2 105.55(9) . 3_556 ?
 V2 O2 K1 122.80(9) 3_556 . ?
 V2 O2 K1 95.02(7) . . ?
 Mn1 O3 K1 100.26(7) 2_646 2_546 ?
 V2 O3 Mn1 136.08(12) . 2_646 ?
 V2 O3 K1 123.46(10) . 2_546 ?
 Mn1 O4 K1 101.93(8) . . ?
 V1 O4 Mn1 142.77(12) . . ?
 V1 O4 K1 112.10(10) . . ?
 Mn1 O5 K1 94.75(7) 2_646 2_646 ?
 V1 O5 Mn1 140.04(12) . 2_646 ?
 V1 O5 K1 122.42(10) . 2_646 ?
 Mn1 O6 K1 104.22(8) 1_455 . ?
 V2 O6 Mn1 143.33(12) . 1_455 ?
 V2 O6 K1 112.13(9) . . ?
 Mn1 O7 K1 85.29(9) . . ?
 Mn1 O7 H7A 115(5) . . ?
 Mn1 O7 H7B 119(3) . . ?
 K1 O7 H7A 124(4) . . ?
 K1 O7 H7B 109(3) . . ?
 H7A O7 H7B 105(5) . . ?
 K1 O8 H8A 111.5 3_666 . ?
 K1 O8 H8B 111.2 3_666 . ?
 H8A O8 H8B 102.6 . . ?

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
 V1 V1 O1 V2 143.1(3) 3_656 . . 1_655 ?
 V1 V1 O4 Mn1 -51.0(2) 3_656 . . . ?
 V1 V1 O4 K1 103.58(9) 3_656 . . . ?
 V1 V1 O5 Mn1 -119.54(18) 3_656 . . 2_646 ?
 V1 V1 O5 K1 84.86(13) 3_656 . . 2_646 ?
 V1 V2 O2 V1 -154.08(16) 3_556 . . . ?
 V1 V2 O2 V2 -15.45(10) 3_556 . . 3_556 ?
 V1 V2 O2 K1 110.63(4) 3_556 . . . ?
 V1 V2 O3 Mn1 111.00(15) 3_556 . . 2_646 ?
 V1 V2 O3 K1 -75.10(13) 3_556 . . 2_546 ?
 V1 V2 O6 Mn1 64.0(2) 3_556 . . 1_455 ?
 V1 V2 O6 K1 -107.91(8) 3_556 . . . ?
 V2 V1 O1 V1 14.07(11) 3_556 . . 3_656 ?
 V2 V1 O1 V2 157.16(16) 3_556 . . 1_655 ?
 V2 V1 O4 Mn1 -135.15(17) 3_556 . . . ?
 V2 V1 O4 K1 19.42(14) 3_556 . . . ?
 V2 V1 O5 Mn1 -40.1(2) 3_556 . . 2_646 ?
 V2 V1 O5 K1 164.26(8) 3_556 . . 2_646 ?
 V2 V2 O2 V1 -138.6(2) 3_556 . . . ?
 V2 V2 O2 K1 126.08(11) 3_556 . . . ?
 V2 V2 O3 Mn1 27.0(2) 3_556 . . 2_646 ?
 V2 V2 O3 K1 -159.10(7) 3_556 . . 2_546 ?
 V2 V2 O6 Mn1 143.56(17) 3_556 . . 1_455 ?
 V2 V2 O6 K1 -28.36(13) 3_556 . . . ?
 K1 V1 O1 V1 -84.17(10) . . . 3_656 ?
 K1 V1 O1 V2 58.9(2) . . . 1_655 ?
 K1 V1 O4 Mn1 -154.6(3) . . . . ?
 K1 V1 O5 Mn1 57.9(2) . . . 2_646 ?
 K1 V1 O5 K1 -97.66(11) . . . 2_646 ?
 K1 V2 O2 V1 95.29(18) . . . . ?
 K1 V2 O2 V2 -126.08(11) . . . 3_556 ?
 K1 V2 O3 Mn1 -68.25(19) . . . 2_646 ?
 K1 V2 O3 K1 105.64(10) . . . 2_546 ?
 K1 V2 O6 Mn1 171.9(3) . . . 1_455 ?
 O1 V1 O1 V1 0.0 3_656 . . 3_656 ?
 O1 V1 O1 V2 143.1(3) 3_656 . . 1_655 ?
 O1 V1 O4 Mn1 -14.6(2) . . . . ?
 O1 V1 O4 Mn1 -91.7(2) 3_656 . . . ?
 O1 V1 O4 K1 139.98(10) . . . . ?
 O1 V1 O4 K1 62.92(13) 3_656 . . . ?
 O1 V1 O5 Mn1 -152.7(2) . . . 2_646 ?
 O1 V1 O5 Mn1 -77.0(2) 3_656 . . 2_646 ?
 O1 V1 O5 K1 51.72(13) . . . 2_646 ?
 O1 V1 O5 K1 127.43(12) 3_656 . . 2_646 ?
 O1 V2 O2 V1 -152.16(16) 1_455 . . . ?
 O1 V2 O2 V2 -13.5(2) 1_455 . . 3_556 ?
 O1 V2 O2 K1 112.55(15) 1_455 . . . ?
 O1 V2 O3 Mn1 143.50(17) 1_455 . . 2_646 ?
 O1 V2 O3 K1 -42.60(13) 1_455 . . 2_546 ?
 O1 V2 O6 Mn1 27.5(2) 1_455 . . 1_455 ?
 O1 V2 O6 K1 -144.44(9) 1_455 . . . ?
 O2 V1 O1 V1 9.6(2) . . . 3_656 ?
 O2 V1 O1 V2 152.68(15) . . . 1_655 ?
 O2 V1 O4 Mn1 -169.0(2) . . . . ?
 O2 V1 O4 K1 -14.39(12) . . . . ?
 O2 V1 O5 Mn1 -1.3(2) . . . 2_646 ?
 O2 V1 O5 K1 -156.88(11) . . . 2_646 ?
 O2 V2 O2 V1 -138.6(2) 3_556 . . . ?
 O2 V2 O2 V2 0.0 3_556 . . 3_556 ?
 O2 V2 O2 K1 126.08(11) 3_556 . . . ?
 O2 V2 O3 Mn1 -11.14(19) . . . 2_646 ?
 O2 V2 O3 Mn1 67.6(2) 3_556 . . 2_646 ?
 O2 V2 O3 K1 -118.54(11) 3_556 . . 2_546 ?
 O2 V2 O3 K1 162.75(11) . . . 2_546 ?
 O2 V2 O6 Mn1 177.5(2) . . . 1_455 ?
 O2 V2 O6 Mn1 99.8(2) 3_556 . . 1_455 ?
 O2 V2 O6 K1 5.61(11) . . . . ?
 O2 V2 O6 K1 -72.12(14) 3_556 . . . ?
 O3 V2 O2 V1 -21.0(2) . . . . ?
 O3 V2 O2 V2 117.59(11) . . . 3_556 ?
 O3 V2 O2 K1 -116.33(9) . . . . ?
 O3 V2 O6 Mn1 -76.3(2) . . . 1_455 ?
 O3 V2 O6 K1 111.73(11) . . . . ?
 O4 V1 O1 V1 -119.35(11) . . . 3_656 ?
 O4 V1 O1 V2 23.7(2) . . . 1_655 ?
 O4 V1 O5 Mn1 104.5(2) . . . 2_646 ?
 O4 V1 O5 K1 -51.13(15) . . . 2_646 ?
 O5 V1 O1 V1 129.43(12) . . . 3_656 ?
 O5 V1 O1 V2 -87.5(2) . . . 1_655 ?
 O5 V1 O4 Mn1 87.1(2) . . . . ?
 O5 V1 O4 K1 -118.37(11) . . . . ?
 O6 V2 O2 V1 90.55(19) . . . . ?
 O6 V2 O2 V2 -130.83(11) . . . 3_556 ?
 O6 V2 O2 K1 -4.75(9) . . . . ?
 O6 V2 O3 Mn1 -115.74(17) . . . 2_646 ?
 O6 V2 O3 K1 58.16(14) . . . 2_546 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.202
_oxdiff_exptl_absorpt_empirical_full_min  0.861
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.9270(11)
 2 0.0730(11)

