#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342496.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_4342496
loop_
_publ_author_name
'González-Riopedre, Gustavo'
'Bermejo, Manuel R.'
'Fernández-García, M Isabel'
'González-Noya, Ana M'
'Pedrido, Rosa'
'Rodríguez-Doutón, M Jesús'
'Maneiro, Marcelino'
_publ_section_title
;
 Alkali-Metal-Ion-Directed Self-Assembly of Redox-Active Manganese(III)
 Supramolecular Boxes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2512
_journal_page_last               2521
_journal_paper_doi               10.1021/ic501842x
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '2(C16 H12 K Mn N2 O4), 3(C H4 O), 2(O0.5)'
_chemical_formula_sum            'C17.5 H18 K Mn N2 O6'
_chemical_formula_weight         446.38
_chemical_name_common            1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.065(7)
_cell_angle_beta                 97.273(8)
_cell_angle_gamma                100.410(8)
_cell_formula_units_Z            2
_cell_length_a                   9.570(6)
_cell_length_b                   10.427(6)
_cell_length_c                   10.825(6)
_cell_measurement_reflns_used    751
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.69
_cell_volume                     953.9(10)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS, 2010)'
_computing_data_collection       'SMART V5.054 (Bruker AXS, 1998)'
_computing_data_reduction        'APEX2 v2010.11-3 (Bruker AXS, 2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5100
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                1693
_reflns_number_total             2932
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic501842x_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4342493--4342496.cif.'
_cod_original_cell_volume        954.0(10)
_cod_original_formula_sum        'C17.50 H18 K Mn N2 O6'
_cod_database_code               4342496
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.68129(11) 0.25638(11) 0.46632(13) 0.0394(4) Uani 1 1 d . . .
K2 K 0.36588(18) 0.39162(18) 0.6038(2) 0.0535(6) Uani 1 1 d . . .
O10 O 0.6590(5) 0.4415(5) 0.5680(5) 0.0454(14) Uani 1 1 d . . .
C11 C 0.7525(8) 0.5491(7) 0.6779(8) 0.0389(19) Uani 1 1 d . . .
C12 C 0.7020(8) 0.6648(8) 0.7576(9) 0.050(2) Uani 1 1 d . . .
H12 H 0.6029 0.6639 0.7328 0.060 Uiso 1 1 calc R . .
C13 C 0.7903(9) 0.7794(8) 0.8700(9) 0.059(2) Uani 1 1 d . . .
H13 H 0.7527 0.8575 0.9213 0.071 Uiso 1 1 calc R . .
C14 C 0.9337(9) 0.7823(9) 0.9092(9) 0.061(2) Uani 1 1 d . . .
H14 H 0.9954 0.8602 0.9891 0.073 Uiso 1 1 calc R . .
C15 C 0.9856(9) 0.6695(9) 0.8298(8) 0.054(2) Uani 1 1 d . . .
H15 H 1.0848 0.6720 0.8567 0.065 Uiso 1 1 calc R . .
C16 C 0.9023(8) 0.5541(8) 0.7145(8) 0.0394(19) Uani 1 1 d . . .
C17 C 0.9727(7) 0.4441(8) 0.6284(8) 0.0389(19) Uani 1 1 d . . .
O18 O 1.1085(5) 0.4724(5) 0.6537(6) 0.0516(15) Uani 1 1 d . . .
N19 N 0.8899(6) 0.3189(6) 0.5348(6) 0.0381(15) Uani 1 1 d . . .
C20 C 0.9651(8) 0.2120(8) 0.4569(9) 0.053(2) Uani 1 1 d . . .
H20A H 1.0577 0.2219 0.5164 0.063 Uiso 1 1 calc R . .
H20B H 0.9881 0.2289 0.3771 0.063 Uiso 1 1 calc R . .
O30 O 0.4794(5) 0.1817(5) 0.4192(5) 0.0445(14) Uani 1 1 d . . .
C31 C 0.4039(7) 0.0446(8) 0.3502(8) 0.0378(18) Uani 1 1 d . . .
C32 C 0.2516(8) 0.0187(9) 0.3165(8) 0.050(2) Uani 1 1 d . . .
H32 H 0.2085 0.0980 0.3427 0.061 Uiso 1 1 calc R . .
C33 C 0.1633(8) -0.1190(9) 0.2463(9) 0.055(2) Uani 1 1 d . . .
H33 H 0.0610 -0.1333 0.2217 0.066 Uiso 1 1 calc R . .
C34 C 0.2226(8) -0.2361(9) 0.2115(9) 0.055(2) Uani 1 1 d . . .
H34 H 0.1624 -0.3317 0.1665 0.066 Uiso 1 1 calc R . .
C35 C 0.3717(8) -0.2101(8) 0.2442(8) 0.052(2) Uani 1 1 d . . .
H35 H 0.4136 -0.2902 0.2181 0.063 Uiso 1 1 calc R . .
C36 C 0.4641(8) -0.0727(7) 0.3134(7) 0.0391(19) Uani 1 1 d . . .
C37 C 0.6224(8) -0.0612(7) 0.3414(8) 0.0401(19) Uani 1 1 d . . .
O38 O 0.6655(6) -0.1737(5) 0.3195(6) 0.0585(16) Uani 1 1 d . . .
N39 N 0.7158(6) 0.0671(6) 0.3892(6) 0.0416(16) Uani 1 1 d . . .
C40 C 0.8698(7) 0.0641(8) 0.4083(9) 0.054(2) Uani 1 1 d . . .
H40A H 0.8889 -0.0001 0.3201 0.065 Uiso 1 1 calc R . .
H40B H 0.8922 0.0253 0.4765 0.065 Uiso 1 1 calc R . .
O41 O 0.6820(6) 0.3005(6) 0.2808(6) 0.0505(15) Uani 1 1 d D . .
H41 H 0.776(8) 0.394(8) 0.298(7) 0.06(2) Uiso 1 1 d . . .
C42 C 0.6262(10) 0.1885(9) 0.1399(8) 0.071(3) Uani 1 1 d D . .
H42A H 0.6987 0.1336 0.1124 0.107 Uiso 1 1 calc R . .
H42B H 0.6067 0.2335 0.0774 0.107 Uiso 1 1 calc R . .
H42C H 0.5359 0.1236 0.1356 0.107 Uiso 1 1 calc R . .
O1M O 0.3883(12) 0.4913(14) 0.8901(13) 0.068(5) Uani 0.50 1 d PD A 1
H1M H 0.4607 0.5069 0.9515 0.102 Uiso 0.50 1 calc PRD A 1
C1M C 0.2455(12) 0.4384(14) 0.9316(13) 0.045(5) Uani 0.50 1 d PRD A 1
H1M1 H 0.2408 0.3425 0.9286 0.068 Uiso 0.50 1 calc PR A 1
H1M2 H 0.1608 0.4337 0.8672 0.068 Uiso 0.50 1 calc PR A 1
H1M3 H 0.2453 0.5059 1.0250 0.068 Uiso 0.50 1 calc PR A 1
O1W O 0.658(3) 0.577(2) 1.094(2) 0.127(8) Uani 0.50 1 d PD . 2
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'
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'
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
O30 Mn1 O10 90.5(2) . .
O30 Mn1 N39 92.4(2) . .
O10 Mn1 N39 171.1(3) . .
O30 Mn1 N19 170.8(2) . .
O10 Mn1 N19 91.9(2) . .
N39 Mn1 N19 84.0(2) . .
O30 Mn1 O41 92.7(2) . .
O10 Mn1 O41 90.6(2) . .
N39 Mn1 O41 97.7(2) . .
N19 Mn1 O41 96.1(2) . .
O30 Mn1 K2 45.69(15) . .
O10 Mn1 K2 47.16(14) . .
N39 Mn1 K2 132.70(17) . .
N19 Mn1 K2 133.49(19) . .
O41 Mn1 K2 103.97(14) . .
O30 Mn1 K2 90.71(15) . 2_666
O10 Mn1 K2 42.72(17) . 2_666
N39 Mn1 K2 145.53(19) . 2_666
N19 Mn1 K2 97.07(17) . 2_666
O41 Mn1 K2 47.89(14) . 2_666
K2 Mn1 K2 68.95(5) . 2_666
O38 K2 O18 99.23(16) 2_656 1_455
O38 K2 O30 74.24(16) 2_656 .
O18 K2 O30 143.32(16) 1_455 .
O38 K2 O10 104.98(15) 2_656 .
O18 K2 O10 153.76(15) 1_455 .
O30 K2 O10 55.86(13) . .
O38 K2 O10 161.36(17) 2_656 2_666
O18 K2 O10 79.46(15) 1_455 2_666
O30 K2 O10 95.56(16) . 2_666
O10 K2 O10 80.74(14) . 2_666
O38 K2 O41 135.72(17) 2_656 2_666
O18 K2 O41 51.95(13) 1_455 2_666
O30 K2 O41 149.58(16) . 2_666
O10 K2 O41 102.47(14) . 2_666
O10 K2 O41 57.19(14) 2_666 2_666
O38 K2 O1W 55.1(4) 2_656 2_667
O18 K2 O1W 72.6(5) 1_455 2_667
O30 K2 O1W 124.5(4) . 2_667
O10 K2 O1W 113.7(5) . 2_667
O10 K2 O1W 139.3(4) 2_666 2_667
O41 K2 O1W 82.2(4) 2_666 2_667
O38 K2 C11 138.61(19) 2_656 2_666
O18 K2 C11 77.28(17) 1_455 2_666
O30 K2 C11 84.43(17) . 2_666
O10 K2 C11 90.80(17) . 2_666
O10 K2 C11 22.79(14) 2_666 2_666
O41 K2 C11 74.00(16) 2_666 2_666
O1W K2 C11 149.1(4) 2_667 2_666
O38 K2 Mn1 84.45(12) 2_656 .
O18 K2 Mn1 169.34(13) 1_455 .
O30 K2 Mn1 28.33(9) . .
O10 K2 Mn1 28.74(9) . .
O10 K2 Mn1 93.83(10) 2_666 .
O41 K2 Mn1 130.58(11) 2_666 .
O1W K2 Mn1 117.3(4) 2_667 .
C11 K2 Mn1 93.31(13) 2_666 .
O38 K2 Mn1 164.50(12) 2_656 2_666
O18 K2 Mn1 65.52(11) 1_455 2_666
O30 K2 Mn1 119.38(13) . 2_666
O10 K2 Mn1 89.61(10) . 2_666
O10 K2 Mn1 24.96(9) 2_666 2_666
O41 K2 Mn1 32.25(11) 2_666 2_666
O1W K2 Mn1 114.4(4) 2_667 2_666
C11 K2 Mn1 43.99(12) 2_666 2_666
Mn1 K2 Mn1 111.05(5) . 2_666
O38 K2 K2 143.45(13) 2_656 2_666
O18 K2 K2 116.73(13) 1_455 2_666
O30 K2 K2 72.95(12) . 2_666
O10 K2 K2 41.66(10) . 2_666
O10 K2 K2 39.08(9) 2_666 2_666
O41 K2 K2 76.88(11) 2_666 2_666
O1W K2 K2 140.1(4) 2_667 2_666
C11 K2 K2 52.27(13) 2_666 2_666
Mn1 K2 K2 58.99(5) . 2_666
Mn1 K2 K2 52.05(4) 2_666 2_666
C11 O10 Mn1 127.7(4) . .
C11 O10 K2 113.5(4) . .
Mn1 O10 K2 104.10(19) . .
C11 O10 K2 96.5(4) . 2_666
Mn1 O10 K2 112.3(2) . 2_666
K2 O10 K2 99.26(14) . 2_666
O10 C11 C12 118.3(6) . .
O10 C11 C16 123.5(6) . .
C12 C11 C16 118.1(7) . .
O10 C11 K2 60.7(4) . 2_666
C12 C11 K2 88.4(5) . 2_666
C16 C11 K2 119.0(5) . 2_666
C13 C12 C11 122.1(7) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 120.1(8) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 118.3(8) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C16 C15 C14 123.7(8) . .
C16 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C15 C16 C11 117.6(7) . .
C15 C16 C17 119.3(7) . .
C11 C16 C17 123.0(7) . .
O18 C17 N19 122.8(7) . .
O18 C17 C16 118.0(7) . .
N19 C17 C16 119.2(6) . .
C17 O18 K2 150.2(5) . 1_655
C17 N19 C20 116.9(6) . .
C17 N19 Mn1 130.3(5) . .
C20 N19 Mn1 112.4(5) . .
N19 C20 C40 109.5(6) . .
N19 C20 H20A 109.8 . .
C40 C20 H20A 109.8 . .
N19 C20 H20B 109.8 . .
C40 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C31 O30 Mn1 128.4(4) . .
C31 O30 K2 122.0(4) . .
Mn1 O30 K2 106.0(2) . .
O30 C31 C36 124.9(6) . .
O30 C31 C32 116.8(6) . .
C36 C31 C32 118.3(7) . .
C33 C32 C31 121.5(7) . .
C33 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C32 C33 C34 120.4(7) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 117.8(7) . .
C35 C34 H34 121.1 . .
C33 C34 H34 121.1 . .
C34 C35 C36 123.3(8) . .
C34 C35 H35 118.3 . .
C36 C35 H35 118.3 . .
C31 C36 C35 118.7(7) . .
C31 C36 C37 124.0(6) . .
C35 C36 C37 117.3(7) . .
O38 C37 N39 121.4(7) . .
O38 C37 C36 119.1(6) . .
N39 C37 C36 119.5(6) . .
C37 O38 K2 139.4(5) . 2_656
C37 N39 C40 114.4(6) . .
C37 N39 Mn1 129.5(5) . .
C40 N39 Mn1 115.1(5) . .
N39 C40 C20 110.3(6) . .
N39 C40 H40A 109.6 . .
C20 C40 H40A 109.6 . .
N39 C40 H40B 109.6 . .
C20 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C42 O41 Mn1 123.2(5) . .
C42 O41 K2 126.6(5) . 2_666
Mn1 O41 K2 99.86(19) . 2_666
C42 O41 H41 117(3) . .
Mn1 O41 H41 113(3) . .
K2 O41 H41 62(4) 2_666 .
O41 C42 H42A 109.5 . .
O41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O30 1.870(4) .
Mn1 O10 1.878(5) .
Mn1 N39 1.927(6) .
Mn1 N19 1.933(6) .
Mn1 O41 2.230(6) .
Mn1 K2 3.788(3) .
Mn1 K2 4.117(3) 2_666
K2 O38 2.690(6) 2_656
K2 O18 2.792(5) 1_455
K2 O30 2.819(5) .
K2 O10 2.864(5) .
K2 O10 3.019(6) 2_666
K2 O41 3.100(6) 2_666
K2 O1W 3.20(2) 2_667
K2 C11 3.439(8) 2_666
K2 Mn1 4.117(3) 2_666
K2 K2 4.483(4) 2_666
O10 C11 1.341(8) .
O10 K2 3.019(6) 2_666
C11 C12 1.391(10) .
C11 C16 1.424(10) .
C11 K2 3.439(8) 2_666
C12 C13 1.363(10) .
C12 H12 0.9500 .
C13 C14 1.375(11) .
C13 H13 0.9500 .
C14 C15 1.377(11) .
C14 H14 0.9500 .
C15 C16 1.366(10) .
C15 H15 0.9500 .
C16 C17 1.496(10) .
C17 O18 1.249(8) .
C17 N19 1.321(9) .
O18 K2 2.792(5) 1_655
N19 C20 1.477(9) .
C20 C40 1.490(10) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O30 C31 1.333(8) .
C31 C36 1.385(10) .
C31 C32 1.406(10) .
C32 C33 1.377(10) .
C32 H32 0.9500 .
C33 C34 1.378(11) .
C33 H33 0.9500 .
C34 C35 1.376(10) .
C34 H34 0.9500 .
C35 C36 1.389(10) .
C35 H35 0.9500 .
C36 C37 1.480(10) .
C37 O38 1.259(8) .
C37 N39 1.329(8) .
O38 K2 2.690(6) 2_656
N39 C40 1.471(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
O41 C42 1.466(8) .
O41 K2 3.100(6) 2_666
O41 H41 1.14(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O1M C1M 1.5661 .
O1M H1M 0.8400 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1W K2 3.20(2) 2_667
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
O41 H41 O18 1.14(7) 1.47(7) 2.595(7) 169(6) 2_766
O1M H1M O1M 0.84 2.09 2.92(3) 167.2 2_667
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_4
O30 Mn1 K2 O38 66.7(3) . 2_656
O10 Mn1 K2 O38 -135.8(3) . 2_656
N39 Mn1 K2 O38 32.1(3) . 2_656
N19 Mn1 K2 O38 -100.6(3) . 2_656
O41 Mn1 K2 O38 146.68(19) . 2_656
K2 Mn1 K2 O38 179.96(14) 2_666 2_656
O30 Mn1 K2 O18 -44.1(7) . 1_455
O10 Mn1 K2 O18 113.3(7) . 1_455
N39 Mn1 K2 O18 -78.7(7) . 1_455
N19 Mn1 K2 O18 148.6(7) . 1_455
O41 Mn1 K2 O18 35.9(7) . 1_455
K2 Mn1 K2 O18 69.1(6) 2_666 1_455
O10 Mn1 K2 O30 157.4(3) . .
N39 Mn1 K2 O30 -34.7(3) . .
N19 Mn1 K2 O30 -167.3(3) . .
O41 Mn1 K2 O30 79.9(3) . .
K2 Mn1 K2 O30 113.2(2) 2_666 .
O30 Mn1 K2 O10 -157.4(3) . .
N39 Mn1 K2 O10 167.9(4) . .
N19 Mn1 K2 O10 35.2(3) . .
O41 Mn1 K2 O10 -77.5(3) . .
K2 Mn1 K2 O10 -44.2(2) 2_666 .
O30 Mn1 K2 O10 -94.6(3) . 2_666
O10 Mn1 K2 O10 62.8(3) . 2_666
N39 Mn1 K2 O10 -129.3(3) . 2_666
N19 Mn1 K2 O10 98.0(3) . 2_666
O41 Mn1 K2 O10 -14.69(18) . 2_666
K2 Mn1 K2 O10 18.58(9) 2_666 2_666
O30 Mn1 K2 O41 -143.5(3) . 2_666
O10 Mn1 K2 O41 13.9(3) . 2_666
N39 Mn1 K2 O41 -178.2(3) . 2_666
N19 Mn1 K2 O41 49.2(3) . 2_666
O41 Mn1 K2 O41 -63.6(3) . 2_666
K2 Mn1 K2 O41 -30.28(14) 2_666 2_666
O30 Mn1 K2 O1W 112.6(5) . 2_667
O10 Mn1 K2 O1W -89.9(5) . 2_667
N39 Mn1 K2 O1W 78.0(5) . 2_667
N19 Mn1 K2 O1W -54.7(5) . 2_667
O41 Mn1 K2 O1W -167.4(4) . 2_667
K2 Mn1 K2 O1W -134.2(4) 2_666 2_667
O30 Mn1 K2 C11 -71.8(3) . 2_666
O10 Mn1 K2 C11 85.6(3) . 2_666
N39 Mn1 K2 C11 -106.5(3) . 2_666
N19 Mn1 K2 C11 120.9(3) . 2_666
O41 Mn1 K2 C11 8.14(19) . 2_666
K2 Mn1 K2 C11 41.41(12) 2_666 2_666
O30 Mn1 K2 Mn1 -113.2(2) . 2_666
O10 Mn1 K2 Mn1 44.2(2) . 2_666
N39 Mn1 K2 Mn1 -147.9(3) . 2_666
N19 Mn1 K2 Mn1 79.4(3) . 2_666
O41 Mn1 K2 Mn1 -33.27(15) . 2_666
K2 Mn1 K2 Mn1 0.0 2_666 2_666
O30 Mn1 K2 K2 -113.2(2) . 2_666
O10 Mn1 K2 K2 44.2(2) . 2_666
N39 Mn1 K2 K2 -147.9(3) . 2_666
N19 Mn1 K2 K2 79.4(3) . 2_666
O41 Mn1 K2 K2 -33.27(15) . 2_666
O30 Mn1 O10 C11 151.4(6) . .
N39 Mn1 O10 C11 42.3(17) . .
N19 Mn1 O10 C11 -19.8(6) . .
O41 Mn1 O10 C11 -115.9(6) . .
K2 Mn1 O10 C11 135.5(7) . .
K2 Mn1 O10 C11 -118.1(6) 2_666 .
O30 Mn1 O10 K2 15.9(2) . .
N39 Mn1 O10 K2 -93.2(14) . .
N19 Mn1 O10 K2 -155.2(2) . .
O41 Mn1 O10 K2 108.7(2) . .
K2 Mn1 O10 K2 106.4(2) 2_666 .
O30 Mn1 O10 K2 -90.5(2) . 2_666
N39 Mn1 O10 K2 160.4(13) . 2_666
N19 Mn1 O10 K2 98.4(2) . 2_666
O41 Mn1 O10 K2 2.3(2) . 2_666
K2 Mn1 O10 K2 -106.4(2) . 2_666
O38 K2 O10 C11 -96.9(4) 2_656 .
O18 K2 O10 C11 59.8(6) 1_455 .
O30 K2 O10 C11 -155.5(5) . .
O10 K2 O10 C11 101.3(4) 2_666 .
O41 K2 O10 C11 48.0(5) 2_666 .
O1W K2 O10 C11 -38.8(6) 2_667 .
C11 K2 O10 C11 121.8(4) 2_666 .
Mn1 K2 O10 C11 -142.8(6) . .
Mn1 K2 O10 C11 77.8(4) 2_666 .
K2 K2 O10 C11 101.3(4) 2_666 .
O38 K2 O10 Mn1 45.9(3) 2_656 .
O18 K2 O10 Mn1 -157.4(3) 1_455 .
O30 K2 O10 Mn1 -12.72(19) . .
O10 K2 O10 Mn1 -116.0(3) 2_666 .
O41 K2 O10 Mn1 -169.2(2) 2_666 .
O1W K2 O10 Mn1 104.0(4) 2_667 .
C11 K2 O10 Mn1 -95.4(2) 2_666 .
Mn1 K2 O10 Mn1 -139.4(2) 2_666 .
K2 K2 O10 Mn1 -116.0(3) 2_666 .
O38 K2 O10 K2 161.84(17) 2_656 2_666
O18 K2 O10 K2 -41.5(4) 1_455 2_666
O30 K2 O10 K2 103.2(2) . 2_666
O10 K2 O10 K2 0.0 2_666 2_666
O41 K2 O10 K2 -53.25(17) 2_666 2_666
O1W K2 O10 K2 -140.1(4) 2_667 2_666
C11 K2 O10 K2 20.53(15) 2_666 2_666
Mn1 K2 O10 K2 116.0(3) . 2_666
Mn1 K2 O10 K2 -23.44(11) 2_666 2_666
Mn1 O10 C11 C12 -165.0(5) . .
K2 O10 C11 C12 -32.8(8) . .
K2 O10 C11 C12 70.2(7) 2_666 .
Mn1 O10 C11 C16 17.7(10) . .
K2 O10 C11 C16 149.8(6) . .
K2 O10 C11 C16 -107.2(7) 2_666 .
Mn1 O10 C11 K2 124.8(5) . 2_666
K2 O10 C11 K2 -103.0(3) . 2_666
O10 C11 C12 C13 -179.1(7) . .
C16 C11 C12 C13 -1.6(12) . .
K2 C11 C12 C13 -123.9(8) 2_666 .
C11 C12 C13 C14 -1.0(13) . .
C12 C13 C14 C15 2.0(13) . .
C13 C14 C15 C16 -0.4(14) . .
C14 C15 C16 C11 -2.1(12) . .
C14 C15 C16 C17 174.4(8) . .
O10 C11 C16 C15 -179.5(7) . .
C12 C11 C16 C15 3.1(11) . .
K2 C11 C16 C15 108.1(7) 2_666 .
O10 C11 C16 C17 4.1(12) . .
C12 C11 C16 C17 -173.3(7) . .
K2 C11 C16 C17 -68.3(8) 2_666 .
C15 C16 C17 O18 -10.3(11) . .
C11 C16 C17 O18 166.0(7) . .
C15 C16 C17 N19 165.9(7) . .
C11 C16 C17 N19 -17.8(11) . .
N19 C17 O18 K2 0.2(15) . 1_655
C16 C17 O18 K2 176.3(6) . 1_655
O18 C17 N19 C20 -1.4(11) . .
C16 C17 N19 C20 -177.4(6) . .
O18 C17 N19 Mn1 -173.8(5) . .
C16 C17 N19 Mn1 10.2(10) . .
O30 Mn1 N19 C17 -99.9(15) . .
O10 Mn1 N19 C17 5.6(7) . .
N39 Mn1 N19 C17 -166.5(7) . .
O41 Mn1 N19 C17 96.4(7) . .
K2 Mn1 N19 C17 -19.4(8) . .
K2 Mn1 N19 C17 48.2(7) 2_666 .
O30 Mn1 N19 C20 87.5(16) . .
O10 Mn1 N19 C20 -167.0(5) . .
N39 Mn1 N19 C20 20.8(5) . .
O41 Mn1 N19 C20 -76.3(5) . .
K2 Mn1 N19 C20 167.9(4) . .
K2 Mn1 N19 C20 -124.5(5) 2_666 .
C17 N19 C20 C40 153.8(7) . .
Mn1 N19 C20 C40 -32.5(8) . .
O10 Mn1 O30 C31 -174.8(6) . .
N39 Mn1 O30 C31 -3.2(6) . .
N19 Mn1 O30 C31 -69.2(17) . .
O41 Mn1 O30 C31 94.6(6) . .
K2 Mn1 O30 C31 -158.4(7) . .
K2 Mn1 O30 C31 142.5(6) 2_666 .
O10 Mn1 O30 K2 -16.4(2) . .
N39 Mn1 O30 K2 155.3(2) . .
N19 Mn1 O30 K2 89.3(15) . .
O41 Mn1 O30 K2 -106.9(2) . .
K2 Mn1 O30 K2 -59.07(18) 2_666 .
O38 K2 O30 C31 52.0(5) 2_656 .
O18 K2 O30 C31 -32.3(6) 1_455 .
O10 K2 O30 C31 173.0(6) . .
O10 K2 O30 C31 -112.1(5) 2_666 .
O41 K2 O30 C31 -136.7(5) 2_666 .
O1W K2 O30 C31 76.0(7) 2_667 .
C11 K2 O30 C31 -92.2(5) 2_666 .
Mn1 K2 O30 C31 160.1(7) . .
Mn1 K2 O30 C31 -120.0(5) 2_666 .
K2 K2 O30 C31 -144.4(5) 2_666 .
O38 K2 O30 Mn1 -108.2(2) 2_656 .
O18 K2 O30 Mn1 167.6(2) 1_455 .
O10 K2 O30 Mn1 12.89(19) . .
O10 K2 O30 Mn1 87.7(2) 2_666 .
O41 K2 O30 Mn1 63.2(4) 2_666 .
O1W K2 O30 Mn1 -84.2(5) 2_667 .
C11 K2 O30 Mn1 107.7(2) 2_666 .
Mn1 K2 O30 Mn1 79.9(2) 2_666 .
K2 K2 O30 Mn1 55.48(19) 2_666 .
Mn1 O30 C31 C36 8.1(11) . .
K2 O30 C31 C36 -147.3(6) . .
Mn1 O30 C31 C32 -173.8(5) . .
K2 O30 C31 C32 30.8(9) . .
O30 C31 C32 C33 -179.5(7) . .
C36 C31 C32 C33 -1.3(12) . .
C31 C32 C33 C34 2.4(13) . .
C32 C33 C34 C35 -2.6(13) . .
C33 C34 C35 C36 1.9(13) . .
O30 C31 C36 C35 178.5(7) . .
C32 C31 C36 C35 0.4(11) . .
O30 C31 C36 C37 -2.4(13) . .
C32 C31 C36 C37 179.5(7) . .
C34 C35 C36 C31 -0.8(13) . .
C34 C35 C36 C37 -179.9(8) . .
C31 C36 C37 O38 171.1(7) . .
C35 C36 C37 O38 -9.8(11) . .
C31 C36 C37 N39 -8.6(12) . .
C35 C36 C37 N39 170.4(7) . .
N39 C37 O38 K2 122.8(7) . 2_656
C36 C37 O38 K2 -57.0(11) . 2_656
O38 C37 N39 C40 2.3(11) . .
C36 C37 N39 C40 -177.9(7) . .
O38 C37 N39 Mn1 -165.7(6) . .
C36 C37 N39 Mn1 14.1(11) . .
O30 Mn1 N39 C37 -8.2(7) . .
O10 Mn1 N39 C37 100.9(15) . .
N19 Mn1 N39 C37 163.4(7) . .
O41 Mn1 N39 C37 -101.2(7) . .
K2 Mn1 N39 C37 15.9(8) . .
K2 Mn1 N39 C37 -102.9(7) 2_666 .
O30 Mn1 N39 C40 -176.1(5) . .
O10 Mn1 N39 C40 -67.0(16) . .
N19 Mn1 N39 C40 -4.5(5) . .
O41 Mn1 N39 C40 90.9(6) . .
K2 Mn1 N39 C40 -152.0(5) . .
K2 Mn1 N39 C40 89.2(6) 2_666 .
C37 N39 C40 C20 177.8(7) . .
Mn1 N39 C40 C20 -12.4(9) . .
N19 C20 C40 N39 28.2(10) . .
O30 Mn1 O41 C42 -58.4(6) . .
O10 Mn1 O41 C42 -148.9(6) . .
N39 Mn1 O41 C42 34.4(6) . .
N19 Mn1 O41 C42 119.1(6) . .
K2 Mn1 O41 C42 -103.2(5) . .
K2 Mn1 O41 C42 -146.9(6) 2_666 .
O30 Mn1 O41 K2 88.50(19) . 2_666
O10 Mn1 O41 K2 -2.06(19) . 2_666
N39 Mn1 O41 K2 -178.74(19) . 2_666
N19 Mn1 O41 K2 -94.1(2) . 2_666
K2 Mn1 O41 K2 43.65(16) . 2_666
