data_20241127-zs_auto
_audit_creation_date               2025-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C40 H39 Co2 K2 N4 O14, 2(C H4 O)'
_chemical_formula_sum              'C42 H47 Co2 K2 N4 O16'
_chemical_formula_weight           1059.89
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C N O Co K H'
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'
 'Co' 'Co' -2.3653 3.6143
 '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'

_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                     11.6744(2)
_cell_length_b                     21.7762(4)
_cell_length_c                     9.08477(18)
_cell_angle_alpha                  90
_cell_angle_beta                   106.474(2)
_cell_angle_gamma                  90
_cell_volume                       2214.75(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      19401
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        75.2600
_cell_measurement_theta_min        3.9420
_shelx_estimated_absorpt_T_max     0.922
_shelx_estimated_absorpt_T_min     0.853
_exptl_absorpt_coefficient_mu      8.214
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.39092
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic blackish brown'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     blackish
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.589
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1094
_exptl_crystal_size_max            0.02
_exptl_crystal_size_mid            0.01
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0739
_diffrn_reflns_av_unetI/netI       0.0302
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         10
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              39864
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           78.449
_diffrn_reflns_theta_min           4.441
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -23.00  24.00   0.50    0.10    --  -49.49  19.00 120.00   94
  2  ω    -23.00  24.00   0.50    0.10    --  -49.49  19.00  90.00   94
  3  ω    -45.00  23.00   0.50    0.10    --  -49.49  43.00 -52.00  136
  4  ω    -23.00  24.00   0.50    0.10    --  -49.49  19.00-150.00   94
  5  ω    119.00 145.00   0.50    0.40    --  106.94  77.00  60.00   52
  6  ω     88.00 115.00   0.50    0.40    --  106.94  77.00  60.00   54
  7  ω     94.00 120.00   0.50    0.40    --  106.94  57.00   0.00   52
  8  ω     98.00 178.00   0.50    0.40    --  106.94  43.00 -52.00  160
  9  ω     98.00 178.00   0.50    0.40    --  106.94  43.00 -52.00  160
 10  ω    112.00 178.00   0.50    0.40    --  106.94  57.00-120.00  132
 11  ω    101.00 174.00   0.50    0.40    --  106.94  19.00-150.00  146
 12  ω    118.00 178.00   0.50    0.40    --  106.94  38.00 -90.00  120
 13  ω     42.00 112.00   0.50    0.10    --   49.49  38.00  30.00  140
 14  ω     29.00  70.00   0.50    0.10    --   49.49  77.00  60.00   82
 15  ω     73.00 117.00   0.50    0.10    --   49.49  43.00 -52.00   88
 16  ω     91.00 116.00   0.50    0.10    --   49.49  38.00  30.00   50
 17  ω     40.00  67.00   0.50    0.40    --  106.94 -57.00   0.00   54
 18  ω     43.00  69.00   0.50    0.40    --  106.94 -57.00 -30.00   52
 19  ω     37.00  65.00   0.50    0.40    --  106.94 -57.00  30.00   56
 20  ω     36.00  63.00   0.50    0.40    --  106.94 -57.00  60.00   54
 21  ω    -21.00  52.00   0.50    0.10    --   49.49 -43.00 155.00  146
 22  ω    -21.00  52.00   0.50    0.10    --   49.49 -43.00 155.00  146
 23  ω     67.00 105.00   0.50    0.40    --  106.94 -99.00 150.00   76
 24  ω     37.00  64.00   0.50    0.40    --  106.94 -99.00 150.00   54
 25  ω     42.00 108.00   0.50    0.40    --  106.94-125.00  60.00  132
 26  ω     39.00 109.00   0.50    0.40    --  106.94-125.00 -60.00  140
 27  ω     51.00  93.00   0.50    0.10    --   49.49-125.00 -90.00   84
 28  ω   -120.00 -29.00   0.50    0.10    --  -49.49 -77.00  30.00  182
 29  ω   -120.00 -29.00   0.50    0.10    --  -49.49 -77.00  30.00  182
 30  ω   -120.00 -37.00   0.50    0.10    --  -49.49 -57.00  90.00  166
 31  ω   -120.00 -41.00   0.50    0.10    --  -49.49 -43.00 155.00  158
 32  ω   -109.00 -82.00   0.50    0.40    -- -104.50 -81.00  46.07   54
 33  ω   -110.00 -84.00   0.50    0.40    -- -104.50 -77.00  60.00   52
 34  ω   -112.00 -83.00   0.50    0.40    -- -104.50 -79.00  91.64   58
 35  ω   -110.00 -84.00   0.50    0.40    -- -104.50 -77.00 120.00   52
 36  ω   -111.00 -86.00   0.50    0.40    -- -104.50 -71.00 101.51   50
 37  ω   -174.00-117.00   0.50    0.40    -- -104.50 -79.00  91.64  114
 38  ω   -161.00-135.00   0.50    0.40    -- -104.50 -71.00 101.51   52
 39  ω   -112.00 -87.00   0.50    0.40    -- -104.50 -69.00  38.94   50
 40  ω   -114.00 -87.00   0.50    0.40    -- -104.50 -69.00  92.41   54
 41  ω   -113.00 -87.00   0.50    0.40    -- -104.50 -68.00  72.17   52
 42  ω   -112.00 -87.00   0.50    0.40    -- -104.50 -68.00  40.37   50
 43  ω   -113.00 -88.00   0.50    0.40    -- -104.50 -66.00  59.45   50
 44  ω   -171.00-119.00   0.50    0.40    -- -104.50 -68.00  72.17  104
 45  ω   -167.00-142.00   0.50    0.40    -- -104.50 -64.00  60.74   50
 46  ω   -161.00-135.00   0.50    0.40    -- -104.50 -68.00  40.37   52
 47  ω   -132.00 -91.00   0.50    0.40    -- -104.50 -64.00  60.74   82
 48  ω   -116.00 -89.00   0.50    0.40    -- -104.50 -63.00  61.11   54
 49  ω   -117.00 -92.00   0.50    0.40    -- -104.50 -59.00 118.68   50
 50  ω   -117.00 -90.00   0.50    0.40    -- -104.50 -61.00  86.49   54
 51  ω   -118.00 -90.00   0.50    0.40    -- -104.50 -61.00  75.73   56
 52  ω   -165.00-125.00   0.50    0.40    -- -104.50 -57.00  90.00   80
 53  ω   -118.00 -92.00   0.50    0.40    -- -104.50 -57.00  90.00   52
 54  ω   -116.00 -89.00   0.50    0.40    -- -104.50 -64.00  39.81   54
 55  ω   -132.00 -94.00   0.50    0.40    -- -104.50 -50.00  80.42   76
 56  ω   -120.00 -93.00   0.50    0.40    -- -104.50 -55.00  41.30   54
 57  ω   -134.00 -94.00   0.50    0.40    -- -104.50 -48.00  99.45   80
 58  ω   -174.00 -90.00   0.50    0.40    -- -104.50 -60.00  11.66  168
 59  ω   -124.00 -91.00   0.50    0.40    -- -104.50 -58.00  14.06   66
 60  ω   -122.00 -93.00   0.50    0.40    -- -104.50 -57.00-118.05   58
 61  ω   -122.00 -95.00   0.50    0.40    -- -104.50 -48.00  13.62   54
 62  ω   -165.00 -98.00   0.50    0.40    -- -104.50 -19.00  90.00  134
 63  ω   -159.00-134.00   0.50    0.40    -- -104.50 -43.00 155.00   50
 64  ω    -60.00 -32.00   0.50    0.40    -- -104.50  57.00  90.00   56
 65  ω    -62.00 -35.00   0.50    0.40    -- -104.50  57.00 150.00   54
 66  ω    -59.00 -33.00   0.50    0.40    -- -104.50  57.00-180.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1240904000
_diffrn_orient_matrix_UB_12        -0.0236032000
_diffrn_orient_matrix_UB_13        0.0011576000
_diffrn_orient_matrix_UB_21        -0.0160302000
_diffrn_orient_matrix_UB_22        -0.0298463000
_diffrn_orient_matrix_UB_23        -0.1583943000
_diffrn_orient_matrix_UB_31        0.0571072000
_diffrn_orient_matrix_UB_32        -0.0596651000
_diffrn_orient_matrix_UB_33        0.0786568000
_diffrn_oxdiff_digest_frames
;
01f33fb7152c1ec70ef1ddaab67db841800009497d6
;
_diffrn_oxdiff_digest_hkl
;
011dea956bd34240d373ea84e546351031ae9f
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4195
_reflns_number_total               4622
_reflns_odcompleteness_completeness  99.95
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection         'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction          'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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      ?
_refine_diff_density_max           1.074
_refine_diff_density_min           -1.051
_refine_diff_density_rms           0.111
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       302
_refine_ls_number_reflns           4622
_refine_ls_number_restraints       19
_refine_ls_R_factor_all            0.0825
_refine_ls_R_factor_gt             0.0754
_refine_ls_restrained_S_all        1.093
_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)+(0.0359P)²+15.1359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1629
_refine_ls_wR_factor_ref           0.1681
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C1AA
 1.4 with sigma of 0.02
 C00Q-H00C = C00Q-H00B = C00Q-H00A
 0.98 with sigma of 0.02
 C00Q-H00B = C00Q-H00C = C00Q-H00A
 0.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) = Uanis(C1AA)
4. Others
 Fixed Sof: C1B(0.5) H1B(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C2A(0.5) H2A(0.5)
 C2B(0.5) H2B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1B(H1B), C2A(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C4(H4), C16(H16), C15(H15), C14(H14), C12(H12),
 C2B(H2B)
5.d Fitted hexagon refined as free rotating group:
 C10(C5,C6,C7,C8,C9), C18(C17,C16,C15,C14,C13)
5.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C1AA(H1AC,H1AD,H1AE)
5.f Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_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
 Co1 Co 0.33436(7) 0.39183(3) 0.30327(8) 0.0211(2) Uani 1 1 d . . . . .
 K1 K 0.54635(9) 0.51607(5) 0.32712(11) 0.0239(2) Uani 1 1 d . . . . .
 O5 O 0.4824(3) 0.39551(14) 0.4606(4) 0.0209(7) Uani 1 1 d . . . . .
 O7 O 0.2536(3) 0.55268(16) 0.5636(4) 0.0282(8) Uani 1 1 d . . . . .
 O8 O 0.6410(3) 0.40561(16) 0.7280(4) 0.0274(7) Uani 1 1 d . . . . .
 O6 O 0.2898(3) 0.46540(15) 0.3861(4) 0.0255(7) Uani 1 1 d . . . . .
 N1 N 0.1943(5) 0.3898(2) 0.1394(5) 0.0359(11) Uani 1 1 d . . . . .
 O4 O 0.3866(4) 0.4252(2) -0.0986(4) 0.0420(10) Uani 1 1 d . . . . .
 O1 O 0.2648(3) 0.34157(16) 0.4204(4) 0.0304(8) Uani 1 1 d . . . . .
 O3 O 0.3987(4) 0.43533(18) 0.1498(4) 0.0391(10) Uani 1 1 d . . . . .
 C19 C 0.7349(5) 0.4149(3) 0.8665(6) 0.0344(12) Uani 1 1 d . . . . .
 H19A H 0.732387 0.457287 0.901605 0.052 Uiso 1 1 calc GR . . . .
 H19B H 0.812077 0.407140 0.847345 0.052 Uiso 1 1 calc GR . . . .
 H19C H 0.724497 0.386565 0.945626 0.052 Uiso 1 1 calc GR . . . .
 C10 C 0.1778(2) 0.48718(14) 0.3535(4) 0.0248(10) Uani 1 1 d . . . . .
 C5 C 0.0845(3) 0.46573(14) 0.2326(3) 0.0310(11) Uani 1 1 d G . . . .
 C6 C -0.0281(2) 0.49221(17) 0.2027(3) 0.0383(13) Uani 1 1 d G . . . .
 H6 H -0.091788 0.477543 0.120073 0.046 Uiso 1 1 calc R . . . .
 C7 C -0.0474(2) 0.54014(18) 0.2939(4) 0.0436(15) Uani 1 1 d G . . . .
 H7 H -0.124413 0.558234 0.273462 0.052 Uiso 1 1 calc R . . . .
 C8 C 0.0458(3) 0.56159(14) 0.4148(4) 0.0352(12) Uani 1 1 d G . . . .
 H8 H 0.032534 0.594353 0.477088 0.042 Uiso 1 1 calc R . . . .
 C9 C 0.1584(3) 0.53512(15) 0.4447(3) 0.0274(11) Uani 1 1 d G . . . .
 C4 C 0.0989(5) 0.4209(2) 0.1243(6) 0.0380(14) Uani 1 1 d . . . . .
 H4 H 0.033611 0.413753 0.035880 0.046 Uiso 1 1 calc R . . . .
 N2 N 0.3795(4) 0.3224(2) 0.2127(5) 0.0310(10) Uani 1 1 d . . . . .
 C0AA C 0.3656(5) 0.4094(3) 0.0188(6) 0.0308(11) Uani 1 1 d . . . . .
 C18 C 0.5499(3) 0.34523(12) 0.5118(4) 0.0252(10) Uani 1 1 d . . . . .
 C17 C 0.6387(3) 0.35133(12) 0.6501(3) 0.0268(10) Uani 1 1 d G . . . .
 C16 C 0.7146(3) 0.30242(16) 0.7079(3) 0.0354(12) Uani 1 1 d G . . . .
 H16 H 0.775243 0.306595 0.802454 0.042 Uiso 1 1 calc R . . . .
 C15 C 0.7018(3) 0.24740(13) 0.6273(4) 0.0409(14) Uani 1 1 d G . . . .
 H15 H 0.753731 0.213970 0.666759 0.049 Uiso 1 1 calc R . . . .
 C14 C 0.6131(3) 0.24129(12) 0.4889(4) 0.0379(13) Uani 1 1 d G . . . .
 H14 H 0.604364 0.203687 0.433845 0.046 Uiso 1 1 calc R . . . .
 C13 C 0.5371(3) 0.29020(14) 0.4312(3) 0.0302(11) Uani 1 1 d G . . . .
 C00Q C 0.2756(5) 0.3557(3) 0.5746(6) 0.0299(11) Uani 1 1 d D . . . .
 C11 C 0.2408(6) 0.6054(3) 0.6505(7) 0.0370(13) Uani 1 1 d . . . . .
 H11A H 0.178631 0.597792 0.701485 0.056 Uiso 1 1 calc GR . . . .
 H11B H 0.218351 0.640863 0.581883 0.056 Uiso 1 1 calc GR . . . .
 H11C H 0.316762 0.613868 0.727914 0.056 Uiso 1 1 calc GR . . . .
 C12 C 0.4611(5) 0.2838(2) 0.2762(7) 0.0337(12) Uani 1 1 d . . . . .
 H12 H 0.472300 0.249145 0.218333 0.040 Uiso 1 1 calc R . . . .
 C1B C 0.2573(13) 0.3676(5) 0.0129(12) 0.032(2) Uani 0.5 1 d . . P A 1
 H1B H 0.199878 0.365883 -0.092172 0.039 Uiso 0.5 1 calc R . P A 1
 C1A C 0.1892(9) 0.3439(5) 0.0229(11) 0.024(2) Uani 0.5 1 d . . P A 2
 H1AA H 0.143344 0.358020 -0.080601 0.029 Uiso 0.5 1 calc R . P A 2
 H1AB H 0.156518 0.304366 0.046773 0.029 Uiso 0.5 1 calc R . P A 2
 C2A C 0.3227(10) 0.3404(6) 0.0410(11) 0.0208(19) Uani 0.5 1 d . . P A 2
 H2A H 0.342642 0.310543 -0.031714 0.025 Uiso 0.5 1 calc R . P A 2
 C2B C 0.3092(10) 0.3054(6) 0.0667(12) 0.031(2) Uani 0.5 1 d . . P A 1
 H2B H 0.297670 0.266578 0.016782 0.037 Uiso 0.5 1 calc R . P A 1
 O2 O 0.1347(5) 0.2517(3) 0.2732(7) 0.0693(13) Uani 1 1 d D U . . .
 H2 H 0.177837 0.279694 0.323700 0.104 Uiso 1 1 calc GR . . . .
 C1AA C 0.0168(7) 0.2649(4) 0.2569(11) 0.0693(13) Uani 1 1 d D U . . .
 H1AC H -0.026912 0.266234 0.147581 0.104 Uiso 1 1 calc GR . . . .
 H1AD H 0.010766 0.304889 0.303754 0.104 Uiso 1 1 calc GR . . . .
 H1AE H -0.017635 0.233115 0.307798 0.104 Uiso 1 1 calc GR . . . .
 H00A H 0.359(2) 0.354(3) 0.639(6) 0.041(17) Uiso 1 1 d D . . . .
 H00B H 0.246(5) 0.3968(13) 0.589(7) 0.036(16) Uiso 1 1 d D . . . .
 H00C H 0.226(5) 0.327(2) 0.613(7) 0.041(17) 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
 Co1 K1 3.8191(12) 3_666 ?
 Co1 K1 3.6314(13) . ?
 Co1 O5 1.906(3) . ?
 Co1 O6 1.904(3) . ?
 Co1 N1 1.874(5) . ?
 Co1 O1 1.865(4) . ?
 Co1 O3 2.000(4) . ?
 Co1 N2 1.868(4) . ?
 K1 K1 3.668(2) 3_666 ?
 K1 O5 2.812(3) 3_666 ?
 K1 O5 3.071(3) . ?
 K1 O7 2.714(4) 3_666 ?
 K1 O8 2.706(4) 3_666 ?
 K1 O6 3.374(4) . ?
 K1 O6 2.789(3) 3_666 ?
 K1 O4 2.735(4) 3_665 ?
 K1 O3 2.662(4) . ?
 K1 C00Q 3.444(6) 3_666 ?
 O5 C18 1.352(4) . ?
 O7 C9 1.367(4) . ?
 O7 C11 1.425(6) . ?
 O8 C19 1.429(6) . ?
 O8 C17 1.374(4) . ?
 O6 C10 1.343(4) . ?
 N1 C4 1.277(8) . ?
 N1 C1B 1.604(12) . ?
 N1 C1A 1.444(10) . ?
 O4 C0AA 1.210(6) . ?
 O1 C00Q 1.405(6) . ?
 O3 C0AA 1.274(6) . ?
 C10 C5 1.3900 . ?
 C10 C9 1.3900 . ?
 C5 C6 1.3900 . ?
 C5 C4 1.430(7) . ?
 C6 C7 1.3900 . ?
 C7 C8 1.3900 . ?
 C8 C9 1.3900 . ?
 N2 C12 1.278(7) . ?
 N2 C2A 1.562(11) . ?
 N2 C2B 1.397(11) . ?
 C0AA C1B 1.546(14) . ?
 C0AA C2A 1.614(13) . ?
 C18 C17 1.3900 . ?
 C18 C13 1.3900 . ?
 C17 C16 1.3900 . ?
 C16 C15 1.3900 . ?
 C15 C14 1.3900 . ?
 C14 C13 1.3900 . ?
 C13 C12 1.442(6) . ?
 C1B C2B 1.508(16) . ?
 C1A C2A 1.522(14) . ?
 O2 C1AA 1.373(9) . ?

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 Co1 K1 58.93(3) . 3_666 ?
 O5 Co1 K1 44.91(10) . 3_666 ?
 O5 Co1 K1 57.75(10) . . ?
 O5 Co1 O3 93.62(16) . . ?
 O6 Co1 K1 44.18(10) . 3_666 ?
 O6 Co1 K1 66.89(11) . . ?
 O6 Co1 O5 87.67(14) . . ?
 O6 Co1 O3 94.35(16) . . ?
 N1 Co1 K1 136.85(15) . 3_666 ?
 N1 Co1 K1 119.43(15) . . ?
 N1 Co1 O5 176.21(19) . . ?
 N1 Co1 O6 93.41(17) . . ?
 N1 Co1 O3 82.7(2) . . ?
 O1 Co1 K1 143.40(11) . . ?
 O1 Co1 K1 85.18(11) . 3_666 ?
 O1 Co1 O5 92.64(15) . . ?
 O1 Co1 O6 93.22(16) . . ?
 O1 Co1 N1 90.92(19) . . ?
 O1 Co1 O3 170.36(15) . . ?
 O1 Co1 N2 89.96(18) . . ?
 O3 Co1 K1 104.42(10) . 3_666 ?
 O3 Co1 K1 45.93(10) . . ?
 N2 Co1 K1 137.27(14) . 3_666 ?
 N2 Co1 K1 110.90(14) . . ?
 N2 Co1 O5 93.16(17) . . ?
 N2 Co1 O6 176.67(18) . . ?
 N2 Co1 N1 85.6(2) . . ?
 N2 Co1 O3 82.39(19) . . ?
 Co1 K1 Co1 121.07(3) . 3_666 ?
 Co1 K1 K1 63.09(3) . 3_666 ?
 K1 K1 Co1 57.98(3) 3_666 3_666 ?
 O5 K1 Co1 99.83(6) . 3_666 ?
 O5 K1 Co1 31.67(6) . . ?
 O5 K1 Co1 28.60(7) 3_666 3_666 ?
 O5 K1 Co1 109.83(7) 3_666 . ?
 O5 K1 K1 54.67(7) 3_666 3_666 ?
 O5 K1 K1 48.33(6) . 3_666 ?
 O5 K1 O5 103.00(8) 3_666 . ?
 O5 K1 O6 48.06(8) . . ?
 O5 K1 O6 80.27(9) 3_666 . ?
 O5 K1 C00Q 141.92(11) . 3_666 ?
 O5 K1 C00Q 56.47(11) 3_666 3_666 ?
 O7 K1 Co1 96.43(8) 3_666 . ?
 O7 K1 Co1 84.64(7) 3_666 3_666 ?
 O7 K1 K1 90.78(8) 3_666 3_666 ?
 O7 K1 O5 70.38(10) 3_666 . ?
 O7 K1 O5 112.61(10) 3_666 3_666 ?
 O7 K1 O6 56.44(10) 3_666 3_666 ?
 O7 K1 O6 118.15(10) 3_666 . ?
 O7 K1 O4 97.71(13) 3_666 3_665 ?
 O7 K1 C00Q 87.65(13) 3_666 3_666 ?
 O8 K1 Co1 84.59(8) 3_666 3_666 ?
 O8 K1 Co1 87.55(8) 3_666 . ?
 O8 K1 K1 81.93(8) 3_666 3_666 ?
 O8 K1 O5 56.49(10) 3_666 3_666 ?
 O8 K1 O5 109.73(10) 3_666 . ?
 O8 K1 O7 169.07(11) 3_666 3_666 ?
 O8 K1 O6 61.86(9) 3_666 . ?
 O8 K1 O6 112.70(11) 3_666 3_666 ?
 O8 K1 O4 87.41(13) 3_666 3_665 ?
 O8 K1 C00Q 86.19(12) 3_666 3_666 ?
 O6 K1 Co1 98.67(6) . 3_666 ?
 O6 K1 Co1 31.27(6) . . ?
 O6 K1 Co1 28.41(7) 3_666 3_666 ?
 O6 K1 Co1 116.02(8) 3_666 . ?
 O6 K1 K1 61.22(8) 3_666 3_666 ?
 O6 K1 K1 46.44(6) . 3_666 ?
 O6 K1 O5 86.22(9) 3_666 . ?
 O6 K1 O5 56.22(10) 3_666 3_666 ?
 O6 K1 O6 107.66(8) 3_666 . ?
 O6 K1 C00Q 136.18(11) . 3_666 ?
 O6 K1 C00Q 55.74(11) 3_666 3_666 ?
 O4 K1 Co1 129.80(9) 3_665 . ?
 O4 K1 Co1 108.07(9) 3_665 3_666 ?
 O4 K1 K1 163.06(10) 3_665 3_666 ?
 O4 K1 O5 108.40(11) 3_665 3_666 ?
 O4 K1 O5 148.59(11) 3_665 . ?
 O4 K1 O6 111.91(12) 3_665 3_666 ?
 O4 K1 O6 137.01(11) 3_665 . ?
 O4 K1 C00Q 62.35(12) 3_665 3_666 ?
 O3 K1 Co1 32.67(8) . . ?
 O3 K1 Co1 153.03(9) . 3_666 ?
 O3 K1 K1 95.43(9) . 3_666 ?
 O3 K1 O5 133.21(12) . 3_666 ?
 O3 K1 O5 59.07(10) . . ?
 O3 K1 O7 101.51(13) . 3_666 ?
 O3 K1 O8 87.33(13) . 3_666 ?
 O3 K1 O6 55.14(10) . . ?
 O3 K1 O6 144.67(11) . 3_666 ?
 O3 K1 O4 97.19(11) . 3_665 ?
 O3 K1 C00Q 158.78(12) . 3_666 ?
 C00Q K1 Co1 45.85(9) 3_666 3_666 ?
 C00Q K1 Co1 166.04(9) 3_666 . ?
 C00Q K1 K1 103.62(9) 3_666 3_666 ?
 Co1 O5 K1 90.58(12) . . ?
 Co1 O5 K1 106.49(13) . 3_666 ?
 K1 O5 K1 77.00(8) 3_666 . ?
 C18 O5 Co1 122.7(2) . . ?
 C18 O5 K1 130.1(2) . . ?
 C18 O5 K1 119.3(2) . 3_666 ?
 C9 O7 K1 123.9(2) . 3_666 ?
 C9 O7 C11 118.3(4) . . ?
 C11 O7 K1 117.1(3) . 3_666 ?
 C19 O8 K1 116.8(3) . 3_666 ?
 C17 O8 K1 123.4(2) . 3_666 ?
 C17 O8 C19 118.2(4) . . ?
 Co1 O6 K1 107.41(14) . 3_666 ?
 Co1 O6 K1 81.84(12) . . ?
 K1 O6 K1 72.34(8) 3_666 . ?
 C10 O6 Co1 124.6(2) . . ?
 C10 O6 K1 121.5(2) . 3_666 ?
 C10 O6 K1 134.6(2) . . ?
 C4 N1 Co1 127.6(4) . . ?
 C4 N1 C1B 130.2(7) . . ?
 C4 N1 C1A 115.8(6) . . ?
 C1B N1 Co1 95.9(6) . . ?
 C1A N1 Co1 116.4(5) . . ?
 C0AA O4 K1 167.2(4) . 3_665 ?
 C00Q O1 Co1 120.6(3) . . ?
 Co1 O3 K1 101.39(14) . . ?
 C0AA O3 Co1 111.5(3) . . ?
 C0AA O3 K1 146.2(3) . . ?
 O6 C10 C5 123.4(3) . . ?
 O6 C10 C9 116.5(3) . . ?
 C5 C10 C9 120.0 . . ?
 C10 C5 C6 120.0 . . ?
 C10 C5 C4 123.7(3) . . ?
 C6 C5 C4 116.0(3) . . ?
 C7 C6 C5 120.0 . . ?
 C6 C7 C8 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 O7 C9 C10 116.6(3) . . ?
 O7 C9 C8 123.4(3) . . ?
 C8 C9 C10 120.0 . . ?
 N1 C4 C5 123.9(5) . . ?
 C12 N2 Co1 126.9(4) . . ?
 C12 N2 C2A 131.8(6) . . ?
 C12 N2 C2B 114.6(6) . . ?
 C2A N2 Co1 98.3(5) . . ?
 C2B N2 Co1 118.0(6) . . ?
 O4 C0AA O3 127.9(5) . . ?
 O4 C0AA C1B 120.3(6) . . ?
 O4 C0AA C2A 121.5(5) . . ?
 O3 C0AA C1B 108.7(5) . . ?
 O3 C0AA C2A 108.6(5) . . ?
 O5 C18 C17 116.5(2) . . ?
 O5 C18 C13 123.5(2) . . ?
 C17 C18 C13 120.0 . . ?
 O8 C17 C18 116.7(3) . . ?
 O8 C17 C16 123.2(3) . . ?
 C16 C17 C18 120.0 . . ?
 C17 C16 C15 120.0 . . ?
 C16 C15 C14 120.0 . . ?
 C13 C14 C15 120.0 . . ?
 C18 C13 C12 122.8(3) . . ?
 C14 C13 C18 120.0 . . ?
 C14 C13 C12 116.4(3) . . ?
 O1 C00Q K1 108.3(3) . 3_666 ?
 N2 C12 C13 123.4(4) . . ?
 C0AA C1B N1 109.6(7) . . ?
 C2B C1B N1 105.2(8) . . ?
 C2B C1B C0AA 105.6(11) . . ?
 N1 C1A C2A 97.3(7) . . ?
 N2 C2A C0AA 107.4(6) . . ?
 C1A C2A N2 104.6(7) . . ?
 C1A C2A C0AA 106.5(9) . . ?
 N2 C2B C1B 98.2(9) . . ?

_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  1.843
_oxdiff_exptl_absorpt_empirical_full_min  0.522
