#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:01:39 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041540.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_7041540
loop_
_publ_author_name
'Forgács, Attila'
'Pujales-Paradela, Rosa'
'Regueiro-Figueroa, Martín'
'Valencia, Laura'
'Esteban-Gómez, David'
'Botta, Mauro'
'Platas-Iglesias, Carlos'
_publ_section_title
;
 Developing the family of picolinate ligands for Mn(2+) complexation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1546
_journal_page_last               1558
_journal_paper_doi               10.1039/c6dt04442e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C32 H36 K1 Mn2 N6 O18'
_chemical_formula_sum            'C16 H18 K0.5 Mn N3 O9'
_chemical_formula_weight         470.82
_chemical_name_systematic        '[K(H2O)4][Mn(DPAAA)(H2O)]2 '
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-16 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.862(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4813(11)
_cell_length_b                   16.0788(17)
_cell_length_c                   14.7012(16)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.37
_cell_volume                     2405.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.369
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0038(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0769
_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)+(0.1481P)²+6.9320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4909
_reflns_number_total             6180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04442e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7041540.cif.'
_cod_original_formula_sum        'C16 H18 K0.50 Mn N3 O9'
_cod_database_code               7041540
_shelx_shelxl_version_number     2014/7
_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   0.808
_shelx_estimated_absorpt_t_max   0.932
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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 0.49733(9) 0.7500 0.15825(5) 0.0306(2) Uani 1 2 d S T P A .
Mn2 Mn 0.36757(7) 0.7500 0.56659(5) 0.0218(2) Uani 1 2 d S T P A .
K1 K 0.82222(11) 0.7500 0.33529(10) 0.0350(3) Uani 1 2 d S T P A .
C1 C 0.6546(5) 0.5865(2) 0.1981(3) 0.0415(9) Uani 1 1 d . . . . .
C2 C 0.5207(5) 0.5581(2) 0.1437(3) 0.0399(9) Uani 1 1 d . . . . .
C3 C 0.4935(6) 0.4754(3) 0.1183(3) 0.0495(12) Uani 1 1 d . . . . .
H3 H 0.5575 0.4344 0.1342 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3656(7) 0.4563(3) 0.0677(3) 0.0602(16) Uani 1 1 d . . . . .
H4 H 0.3425 0.4016 0.0508 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2734(7) 0.5197(3) 0.0430(3) 0.0565(14) Uani 1 1 d . . . . .
H5 H 0.1891 0.5081 0.0078 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3092(5) 0.6009(3) 0.0718(2) 0.0452(11) Uani 1 1 d . . . . .
C7 C 0.2164(6) 0.6736(3) 0.0523(3) 0.0546(13) Uani 1 1 d . . . . .
H7A H 0.1476 0.6627 -0.0035 0.066 Uiso 1 1 calc R U . A .
H7B H 0.1756 0.6814 0.1043 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2228(4) 0.9125(2) 0.5010(3) 0.0373(9) Uani 1 1 d . . . . .
C11 C 0.3534(3) 0.9424(2) 0.5627(3) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.3878(4) 1.0256(2) 0.5760(3) 0.0333(8) Uani 1 1 d . . . . .
H12 H 0.3286 1.0672 0.5501 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5127(4) 1.0452(2) 0.6289(3) 0.0359(8) Uani 1 1 d . . . . .
H13 H 0.5398 1.1004 0.6374 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5965(4) 0.9812(2) 0.6691(3) 0.0352(8) Uani 1 1 d . . . . .
H14 H 0.6806 0.9928 0.7047 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5527(4) 0.8995(2) 0.6550(2) 0.0290(7) Uani 1 1 d . . . . .
C16 C 0.6332(5) 0.8264(2) 0.7034(3) 0.0390(9) Uani 1 1 d . . . . .
H16A H 0.7260 0.8393 0.7142 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6135 0.8170 0.7638 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6762(5) 0.7500 0.5718(4) 0.0297(10) Uani 1 2 d S T P . .
H17A H 0.7327 0.7014 0.5803 0.036 Uiso 0.5 1 calc R U P . .
H17B H 0.7327 0.7986 0.5803 0.036 Uiso 0.5 1 calc R U P . .
C18 C 0.5940(4) 0.7500 0.4715(3) 0.0218(8) Uani 1 2 d S T P . .
N1 N 0.4313(4) 0.61797(19) 0.1213(2) 0.0369(8) Uani 1 1 d . . . . .
N2 N 0.2886(7) 0.7500 0.0386(3) 0.0498(15) Uani 1 2 d S T P A .
N3 N 0.4344(3) 0.88146(17) 0.60233(19) 0.0245(6) Uani 1 1 d . . . . .
N4 N 0.6041(5) 0.7500 0.6461(3) 0.0295(9) Uani 1 2 d S T P . .
O1 O 0.6661(3) 0.66319(16) 0.2201(2) 0.0368(6) Uani 1 1 d . . . . .
O2 O 0.7452(4) 0.5341(2) 0.2174(3) 0.0622(10) Uani 1 1 d . . . . .
O5 O 0.2115(3) 0.83443(17) 0.4922(2) 0.0421(7) Uani 1 1 d . . . . .
O6 O 0.1389(3) 0.96350(19) 0.4627(4) 0.0662(12) Uani 1 1 d . . . . .
O7 O 0.6546(4) 0.7500 0.4079(3) 0.0368(9) Uani 1 2 d S T P A .
O8 O 0.4694(3) 0.7500 0.4547(2) 0.0212(6) Uani 1 2 d S T P A .
O1W O 0.3851(4) 0.7500 0.2649(2) 0.0287(7) Uani 1 2 d S T P A .
O2W O 0.3110(6) 0.7500 0.7060(3) 0.0526(14) Uani 1 2 d S T P . .
H2WB H 0.2603 0.7935 0.7111 0.079 Uiso 1 1 d R U . A .
O3W O 0.9609(8) 0.7500 0.2255(8) 0.144(4) Uani 1 2 d S T P . .
O4W O 0.9024(4) 0.8873(2) 0.3660(3) 0.0673(12) Uani 1 1 d . . . . .
H4WA H 0.9874 0.8862 0.3800 0.101 Uiso 1 1 d R U . A .
H4WB H 0.8758 0.9075 0.4108 0.101 Uiso 1 1 d R U . . .
O5W O 0.9660(4) 0.7500 0.4909(4) 0.0520(12) Uani 1 2 d S T P . .
C8A C 0.2960(14) 0.7500 -0.0559(8) 0.025(2) Uani 0.5 2 d S TU P A 1
H8AA H 0.2529 0.7990 -0.0876 0.031 Uiso 0.25 1 calc R U P A 1
H8AB H 0.2529 0.7010 -0.0876 0.031 Uiso 0.25 1 calc R U P A 1
C9A C 0.4424(14) 0.7500 -0.0573(8) 0.020(2) Uani 0.5 2 d S TU P A 1
O3A O 0.5289(10) 0.7500 0.0156(7) 0.027(2) Uani 0.5 2 d S TU P A 1
O4A O 0.4617(10) 0.7500 -0.1384(6) 0.038(2) Uani 0.5 2 d S TU P A 1
C8B C 0.3498(18) 0.7500 -0.0527(11) 0.037(4) Uani 0.5 2 d S TU P A 2
H8BA H 0.3145 0.7016 -0.0896 0.045 Uiso 0.25 1 calc R U P A 2
H8BB H 0.3145 0.7984 -0.0896 0.045 Uiso 0.25 1 calc R U P A 2
C9B C 0.5001(15) 0.7500 -0.0443(11) 0.025(3) Uani 0.5 2 d S TU P A 2
O3B O 0.5784(9) 0.7500 0.0342(7) 0.024(2) Uani 0.5 2 d S TU P A 2
O4B O 0.5304(11) 0.7500 -0.1233(6) 0.0301(17) Uani 0.5 2 d S TU P A 2
H1W H 0.3389 0.7963 0.2627 0.045 Uiso 1 1 d . U . . .
H3W H 0.9971 0.8051 0.2108 0.045 Uiso 1 1 d . U . . .
H5W H 0.9658 0.6987 0.5259 0.045 Uiso 1 1 d . U . . .
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'
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'
Mn Mn 0.3368 0.7283 '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'
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 O3B 170.4(3) . .
O1W Mn1 O3A 156.7(3) . .
O1W Mn1 N1 89.20(9) . .
O3B Mn1 N1 87.54(12) . .
O3A Mn1 N1 82.99(12) . .
O1W Mn1 N1 89.20(9) . 4_575
O3B Mn1 N1 87.54(12) . 4_575
O3A Mn1 N1 82.99(12) . 4_575
N1 Mn1 N1 140.07(19) . 4_575
O1W Mn1 O1 102.47(11) . .
O3B Mn1 O1 85.0(2) . .
O3A Mn1 O1 95.8(2) . .
N1 Mn1 O1 71.48(12) . .
N1 Mn1 O1 147.19(13) 4_575 .
O1W Mn1 O1 102.47(11) . 4_575
O3B Mn1 O1 85.0(2) . 4_575
O3A Mn1 O1 95.8(2) . 4_575
N1 Mn1 O1 147.19(13) . 4_575
N1 Mn1 O1 71.48(12) 4_575 4_575
O1 Mn1 O1 76.06(14) . 4_575
O1W Mn1 N2 88.46(17) . .
O3B Mn1 N2 82.0(3) . .
O3A Mn1 N2 68.2(3) . .
N1 Mn1 N2 70.04(10) . .
N1 Mn1 N2 70.04(10) 4_575 .
O1 Mn1 N2 139.73(9) . .
O1 Mn1 N2 139.73(9) 4_575 .
O1W Mn1 K1 93.31(10) . .
O3B Mn1 K1 96.3(3) . .
O3A Mn1 K1 110.0(3) . .
N1 Mn1 K1 109.96(10) . .
N1 Mn1 K1 109.96(10) 4_575 .
O1 Mn1 K1 39.76(7) . .
O1 Mn1 K1 39.76(7) 4_575 .
N2 Mn1 K1 178.23(15) . .
O8 Mn2 O5 93.74(11) . .
O8 Mn2 O5 93.74(11) . 4_575
O5 Mn2 O5 76.04(14) . 4_575
O8 Mn2 N3 89.70(8) . .
O5 Mn2 N3 71.92(10) . .
O5 Mn2 N3 147.93(11) 4_575 .
O8 Mn2 N3 89.70(8) . 4_575
O5 Mn2 N3 147.93(11) . 4_575
O5 Mn2 N3 71.92(10) 4_575 4_575
N3 Mn2 N3 140.04(15) . 4_575
O8 Mn2 O2W 166.11(19) . .
O5 Mn2 O2W 97.18(16) . .
O5 Mn2 O2W 97.18(16) 4_575 .
N3 Mn2 O2W 85.59(9) . .
N3 Mn2 O2W 85.59(9) 4_575 .
O8 Mn2 N4 74.84(14) . .
O5 Mn2 N4 140.79(8) . .
O5 Mn2 N4 140.79(8) 4_575 .
N3 Mn2 N4 70.67(8) . .
N3 Mn2 N4 70.67(8) 4_575 .
O2W Mn2 N4 91.3(2) . .
O7 K1 O4W 100.97(13) . 4_575
O7 K1 O4W 100.97(13) . .
O4W K1 O4W 137.7(2) 4_575 .
O7 K1 O5W 86.10(16) . .
O4W K1 O5W 72.99(11) 4_575 .
O4W K1 O5W 72.99(11) . .
O7 K1 O3W 166.8(3) . .
O4W K1 O3W 83.36(16) 4_575 .
O4W K1 O3W 83.36(16) . .
O5W K1 O3W 107.1(3) . .
O7 K1 O1 82.10(11) . .
O4W K1 O1 75.62(11) 4_575 .
O4W K1 O1 143.15(13) . .
O5W K1 O1 143.54(8) . .
O3W K1 O1 87.0(2) . .
O7 K1 O1 82.10(11) . 4_575
O4W K1 O1 143.15(13) 4_575 4_575
O4W K1 O1 75.62(11) . 4_575
O5W K1 O1 143.54(8) . 4_575
O3W K1 O1 87.0(2) . 4_575
O1 K1 O1 68.40(13) . 4_575
O7 K1 C18 6.85(13) . .
O4W K1 C18 98.77(13) 4_575 .
O4W K1 C18 98.77(13) . .
O5W K1 C18 79.25(14) . .
O3W K1 C18 173.7(3) . .
O1 K1 C18 87.75(10) . .
O1 K1 C18 87.75(9) 4_575 .
O7 K1 C1 86.15(10) . 4_575
O4W K1 C1 155.84(14) 4_575 4_575
O4W K1 C1 61.18(12) . 4_575
O5W K1 C1 130.90(8) . 4_575
O3W K1 C1 85.12(19) . 4_575
O1 K1 C1 82.65(10) . 4_575
O1 K1 C1 14.45(10) 4_575 4_575
C18 K1 C1 90.69(9) . 4_575
O7 K1 C1 86.15(10) . .
O4W K1 C1 61.18(12) 4_575 .
O4W K1 C1 155.84(14) . .
O5W K1 C1 130.90(8) . .
O3W K1 C1 85.12(19) . .
O1 K1 C1 14.45(10) . .
O1 K1 C1 82.65(10) 4_575 .
C18 K1 C1 90.69(9) . .
C1 K1 C1 96.76(15) 4_575 .
O7 K1 Mn1 69.50(11) . .
O4W K1 Mn1 110.70(10) 4_575 .
O4W K1 Mn1 110.70(10) . .
O5W K1 Mn1 155.60(11) . .
O3W K1 Mn1 97.3(3) . .
O1 K1 Mn1 35.70(7) . .
O1 K1 Mn1 35.70(7) 4_575 .
C18 K1 Mn1 76.35(8) . .
C1 K1 Mn1 50.02(8) 4_575 .
C1 K1 Mn1 50.02(8) . .
O7 K1 H4WA 113.5 . .
O4W K1 H4WA 121.3 4_575 .
O4W K1 H4WA 17.2 . .
O5W K1 H4WA 64.1 . .
O3W K1 H4WA 73.6 . .
O1 K1 H4WA 151.4 . .
O1 K1 H4WA 89.4 4_575 .
C18 K1 H4WA 110.0 . .
C1 K1 H4WA 75.1 4_575 .
C1 K1 H4WA 157.6 . .
Mn1 K1 H4WA 125.1 . .
O7 K1 H4WB 85.2 . .
O4W K1 H4WB 138.4 4_575 .
O4W K1 H4WB 16.6 . .
O5W K1 H4WB 66.4 . .
O3W K1 H4WB 99.9 . .
O1 K1 H4WB 145.6 . .
O1 K1 H4WB 78.3 4_575 .
C18 K1 H4WB 82.5 . .
C1 K1 H4WB 64.6 4_575 .
C1 K1 H4WB 159.9 . .
Mn1 K1 H4WB 109.9 . .
H4WA K1 H4WB 29.2 . .
O7 K1 H3W 159.89(6) . .
O4W K1 H3W 98.63(13) 4_575 .
O4W K1 H3W 66.56(13) . .
O5W K1 H3W 104.02(11) . .
O3W K1 H3W 17.24(4) . .
O1 K1 H3W 98.53(8) . .
O1 K1 H3W 79.52(7) 4_575 .
C18 K1 H3W 162.49(2) . .
C1 K1 H3W 74.06(8) 4_575 .
C1 K1 H3W 99.47(8) . .
Mn1 K1 H3W 99.28(4) . .
H4WA K1 H3W 58.4 . .
H4WB K1 H3W 83.1 . .
O7 K1 H5W 80.19(11) . .
O4W K1 H5W 58.88(11) 4_575 .
O4W K1 H5W 90.16(11) . .
O5W K1 H5W 17.33(4) . .
O3W K1 H5W 112.4(3) . .
O1 K1 H5W 126.22(7) . .
O1 K1 H5W 154.69(7) 4_575 .
C18 K1 H5W 73.63(8) . .
C1 K1 H5W 145.22(7) 4_575 .
C1 K1 H5W 113.89(7) . .
Mn1 K1 H5W 145.66(3) . .
H4WA K1 H5W 81.3 . .
H4WB K1 H5W 82.4 . .
H3W K1 H5W 114.26(4) . .
O2 C1 O1 125.0(5) . .
O2 C1 C2 118.4(4) . .
O1 C1 C2 116.6(4) . .
O2 C1 K1 97.2(3) . .
O1 C1 K1 29.1(2) . .
C2 C1 K1 143.5(3) . .
N1 C2 C3 122.6(5) . .
N1 C2 C1 115.0(3) . .
C3 C2 C1 122.4(4) . .
C2 C3 C4 117.4(5) . .
C2 C3 H3 121.3 . .
C4 C3 H3 121.3 . .
C5 C4 C3 119.6(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 119.1(5) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
N1 C6 C5 120.6(5) . .
N1 C6 C7 115.7(4) . .
C5 C6 C7 123.7(5) . .
N2 C7 C6 110.0(5) . .
N2 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N2 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
O6 C10 O5 125.0(4) . .
O6 C10 C11 120.0(3) . .
O5 C10 C11 115.0(3) . .
N3 C11 C12 122.0(3) . .
N3 C11 C10 114.4(3) . .
C12 C11 C10 123.6(3) . .
C13 C12 C11 118.5(3) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 118.9(3) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C15 C14 C13 119.0(4) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N3 C15 C14 121.4(3) . .
N3 C15 C16 116.1(3) . .
C14 C15 C16 122.3(3) . .
N4 C16 C15 111.1(3) . .
N4 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
N4 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
N4 C17 C18 116.6(4) . .
N4 C17 H17A 108.1 . .
C18 C17 H17A 108.1 . .
N4 C17 H17B 108.1 . .
C18 C17 H17B 108.1 . .
H17A C17 H17B 107.3 . .
O7 C18 O8 122.5(5) . .
O7 C18 C17 117.0(4) . .
O8 C18 C17 120.5(4) . .
O7 C18 K1 12.5(2) . .
O8 C18 K1 135.0(3) . .
C17 C18 K1 104.5(3) . .
C6 N1 C2 120.7(4) . .
C6 N1 Mn1 121.4(3) . .
C2 N1 Mn1 117.6(3) . .
C8A N2 C7 106.5(4) . 4_575
C8A N2 C7 106.5(4) . .
C7 N2 C7 112.0(7) 4_575 .
C7 N2 C8B 115.4(4) 4_575 .
C7 N2 C8B 115.4(4) . .
C8A N2 Mn1 117.1(7) . .
C7 N2 Mn1 107.4(3) 4_575 .
C7 N2 Mn1 107.4(3) . .
C8B N2 Mn1 97.5(7) . .
C15 N3 C11 120.1(3) . .
C15 N3 Mn2 122.4(2) . .
C11 N3 Mn2 117.3(2) . .
C17 N4 C16 110.5(3) . 4_575
C17 N4 C16 110.5(3) . .
C16 N4 C16 112.2(4) 4_575 .
C17 N4 Mn2 106.5(3) . .
C16 N4 Mn2 108.4(3) 4_575 .
C16 N4 Mn2 108.4(3) . .
C1 O1 Mn1 118.5(3) . .
C1 O1 K1 136.4(3) . .
Mn1 O1 K1 104.54(10) . .
C10 O5 Mn2 121.4(3) . .
C18 O7 K1 160.7(4) . .
C18 O8 Mn2 121.6(3) . .
Mn1 O1W H1W 111.1(2) . .
Mn2 O2W H2WB 111.5 . .
K1 O3W H3W 117.5(4) . .
K1 O4W H4WA 108.9 . .
K1 O4W H4WB 109.9 . .
H4WA O4W H4WB 109.8 . .
K1 O5W H5W 114.9(3) . .
N2 C8A C9A 107.7(9) . .
N2 C8A H8AA 110.2 . .
C9A C8A H8AA 110.2 . .
N2 C8A H8AB 110.2 . .
C9A C8A H8AB 110.2 . .
H8AA C8A H8AB 108.5 . .
O3A C9A O4A 125.1(13) . .
O3A C9A C8A 121.3(10) . .
O4A C9A C8A 113.6(11) . .
C9A O3A Mn1 125.7(9) . .
C9B C8B N2 122.0(12) . .
C9B C8B H8BA 106.8 . .
N2 C8B H8BA 106.8 . .
C9B C8B H8BB 106.8 . .
N2 C8B H8BB 106.8 . .
H8BA C8B H8BB 106.7 . .
O3B C9B O4B 126.3(14) . .
O3B C9B C8B 120.3(12) . .
O4B C9B C8B 113.4(14) . .
C9B O3B Mn1 118.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1W 2.174(3) .
Mn1 O3B 2.189(10) .
Mn1 O3A 2.200(11) .
Mn1 N1 2.259(3) .
Mn1 N1 2.259(3) 4_575
Mn1 O1 2.266(3) .
Mn1 O1 2.266(3) 4_575
Mn1 N2 2.457(6) .
Mn1 K1 3.7581(16) .
Mn2 O8 2.165(3) .
Mn2 O5 2.204(3) .
Mn2 O5 2.204(3) 4_575
Mn2 N3 2.249(3) .
Mn2 N3 2.249(3) 4_575
Mn2 O2W 2.267(4) .
Mn2 N4 2.475(5) .
K1 O7 2.264(4) .
K1 O4W 2.367(3) 4_575
K1 O4W 2.367(3) .
K1 O5W 2.418(6) .
K1 O3W 2.416(7) .
K1 O1 2.483(3) .
K1 O1 2.483(3) 4_575
K1 C18 3.468(5) .
K1 C1 3.517(5) 4_575
K1 C1 3.517(5) .
K1 H4WA 2.7709 .
K1 H4WB 2.7683 .
K1 H3W 3.0165(10) .
K1 H5W 2.9627(14) .
C1 O2 1.250(6) .
C1 O1 1.273(5) .
C1 C2 1.510(7) .
C2 N1 1.329(6) .
C2 C3 1.392(6) .
C3 C4 1.402(8) .
C3 H3 0.9300 .
C4 C5 1.391(8) .
C4 H4 0.9300 .
C5 C6 1.396(6) .
C5 H5 0.9300 .
C6 N1 1.340(6) .
C6 C7 1.505(7) .
C7 N2 1.481(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C10 O6 1.235(5) .
C10 O5 1.264(5) .
C10 C11 1.528(5) .
C11 N3 1.336(4) .
C11 C12 1.386(5) .
C12 C13 1.390(6) .
C12 H12 0.9300 .
C13 C14 1.390(5) .
C13 H13 0.9300 .
C14 C15 1.390(5) .
C14 H14 0.9300 .
C15 N3 1.327(5) .
C15 C16 1.520(5) .
C16 N4 1.479(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N4 1.469(7) .
C17 C18 1.520(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O7 1.250(6) .
C18 O8 1.270(5) .
N2 C8A 1.410(12) .
N2 C7 1.481(6) 4_575
N2 C8B 1.621(17) .
N4 C16 1.479(4) 4_575
O1W H1W 0.885(2) .
O2W H2WB 0.8922 .
O3W H3W 1.008(3) .
O4W H4WA 0.8647 .
O4W H4WB 0.8403 .
O5W H5W 0.973(3) .
C8A C9A 1.539(18) .
C8A H8AA 0.9700 .
C8A H8AB 0.9700 .
C9A O3A 1.227(15) .
C9A O4A 1.257(14) .
C8B C9B 1.55(2) .
C8B H8BA 0.9700 .
C8B H8BB 0.9700 .
C9B O3B 1.245(17) .
C9B O4B 1.276(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.578 0.000 584 201 ' '
