#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015762.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_7015762
loop_
_publ_author_name
'Taleb, Nassiba'
'Richards, Victoria J.'
'Argent, Stephen P.'
'van Slageren, Joris'
'Lewis, William'
'Blake, Alexander J.'
'Champness, Neil R.'
_publ_section_title
;
 A mixed valence manganese triangle in a trigonal lattice: structure
 and magnetism.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5891
_journal_page_last               5894
_journal_paper_doi               10.1039/c1dt10057b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '(C93 H66 Mn3 O16), 2(C H4 O)'
_chemical_formula_sum            'C95 H74 Mn3 O18'
_chemical_formula_weight         1668.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL-97 file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.9299(11)
_cell_length_b                   18.9299(11)
_cell_length_c                   39.504(5)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.41
_cell_volume                     12259.4(19)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            25821
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5178
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0891
_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)+(0.078P)²+29.82P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                4417
_reflns_number_total             6265
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10057b.txt
_cod_data_source_block           mnoltb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        12259.3(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7015762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.63698(4) 0.22048(4) 0.054624(16) 0.0496(2) Uani 1 1 d . . .
O1 O 0.70353(18) 0.23139(18) 0.01277(7) 0.0546(8) Uani 1 1 d . . .
O2 O 0.81898(18) 0.35128(18) 0.02051(7) 0.0505(7) Uani 1 1 d . . .
C1 C 0.7841(3) 0.2988(3) 0.10371(10) 0.0473(10) Uani 1 1 d . . .
C2 C 0.8265(3) 0.2896(2) 0.13431(9) 0.0432(9) Uani 1 1 d . . .
C3 C 0.7819(3) 0.2523(3) 0.16342(10) 0.0463(10) Uani 1 1 d . . .
C4 C 0.6970(3) 0.2242(3) 0.16659(11) 0.0582(12) Uani 1 1 d . . .
H4A H 0.6688 0.2317 0.1483 0.070 Uiso 1 1 calc R . .
C5 C 0.6557(3) 0.1869(4) 0.19517(13) 0.0729(15) Uani 1 1 d . . .
H5A H 0.5991 0.1688 0.1966 0.087 Uiso 1 1 calc R . .
C6 C 0.6957(4) 0.1743(4) 0.22305(12) 0.0791(17) Uani 1 1 d . . .
H6A H 0.6657 0.1468 0.2427 0.095 Uiso 1 1 calc R . .
C7 C 0.7763(4) 0.2015(3) 0.22148(11) 0.0644(13) Uani 1 1 d . . .
H7A H 0.8029 0.1942 0.2404 0.077 Uiso 1 1 calc R . .
C8 C 0.8226(3) 0.2409(3) 0.19201(10) 0.0495(10) Uani 1 1 d . . .
C9 C 0.9050(3) 0.2673(3) 0.18974(10) 0.0517(11) Uani 1 1 d . . .
H9A H 0.9315 0.2585 0.2084 0.062 Uiso 1 1 calc R . .
C10 C 0.9502(3) 0.3062(3) 0.16121(11) 0.0532(11) Uani 1 1 d . . .
C11 C 1.0360(3) 0.3351(3) 0.15884(14) 0.0688(14) Uani 1 1 d . . .
H11A H 1.0631 0.3266 0.1773 0.083 Uiso 1 1 calc R . .
C12 C 1.0787(3) 0.3737(4) 0.13121(15) 0.0781(16) Uani 1 1 d . . .
H12A H 1.1357 0.3935 0.1306 0.094 Uiso 1 1 calc R . .
C13 C 1.0399(3) 0.3853(4) 0.10299(14) 0.0768(16) Uani 1 1 d . . .
H13A H 1.0709 0.4122 0.0834 0.092 Uiso 1 1 calc R . .
C14 C 0.9593(3) 0.3587(3) 0.10349(12) 0.0627(13) Uani 1 1 d . . .
H14A H 0.9343 0.3670 0.0842 0.075 Uiso 1 1 calc R . .
C15 C 0.9107(3) 0.3183(3) 0.13258(10) 0.0485(10) Uani 1 1 d . . .
O3 O 0.73580(19) 0.23668(18) 0.08732(7) 0.0506(7) Uani 1 1 d . . .
O4 O 0.80258(19) 0.37172(19) 0.09659(7) 0.0543(8) Uani 1 1 d . . .
C16 C 0.7759(3) 0.2854(3) 0.00511(10) 0.0469(10) Uani 1 1 d . . .
C17 C 0.8118(3) 0.2673(3) -0.02539(10) 0.0473(10) Uani 1 1 d . . .
C18 C 0.8393(3) 0.2109(3) -0.02223(11) 0.0545(11) Uani 1 1 d . . .
C19 C 0.8378(4) 0.1731(3) 0.00916(12) 0.0694(15) Uani 1 1 d . . .
H19A H 0.8154 0.1836 0.0287 0.083 Uiso 1 1 calc R . .
C20 C 0.8689(4) 0.1216(3) 0.01092(14) 0.0825(18) Uani 1 1 d . . .
H20A H 0.8684 0.0970 0.0320 0.099 Uiso 1 1 calc R . .
C21 C 0.9019(4) 0.1040(3) -0.01795(16) 0.0834(18) Uani 1 1 d . . .
H21A H 0.9224 0.0674 -0.0162 0.100 Uiso 1 1 calc R . .
C22 C 0.9042(3) 0.1394(3) -0.04782(15) 0.0737(15) Uani 1 1 d . . .
H22A H 0.9273 0.1278 -0.0669 0.088 Uiso 1 1 calc R . .
C23 C 0.8732(3) 0.1933(3) -0.05158(12) 0.0568(12) Uani 1 1 d . . .
C24 C 0.8739(3) 0.2289(3) -0.08223(13) 0.0591(12) Uani 1 1 d . . .
H24A H 0.8943 0.2155 -0.1017 0.071 Uiso 1 1 calc R . .
C25 C 0.8457(3) 0.2836(3) -0.08541(12) 0.0557(11) Uani 1 1 d . . .
C26 C 0.8452(3) 0.3196(4) -0.11717(13) 0.0708(14) Uani 1 1 d . . .
H26A H 0.8624 0.3038 -0.1370 0.085 Uiso 1 1 calc R . .
C27 C 0.8214(3) 0.3746(4) -0.11975(13) 0.0750(16) Uani 1 1 d . . .
H27A H 0.8215 0.3972 -0.1412 0.090 Uiso 1 1 calc R . .
C28 C 0.7959(3) 0.3998(3) -0.09087(13) 0.0668(13) Uani 1 1 d . . .
H28A H 0.7803 0.4402 -0.0929 0.080 Uiso 1 1 calc R . .
C29 C 0.7935(3) 0.3663(3) -0.05994(11) 0.0565(11) Uani 1 1 d . . .
H29A H 0.7764 0.3839 -0.0407 0.068 Uiso 1 1 calc R . .
C30 C 0.8163(2) 0.3055(3) -0.05618(11) 0.0497(10) Uani 1 1 d . . .
O5 O 0.5981(2) 0.0979(2) 0.05334(9) 0.0780(11) Uani 1 1 d . . .
C31 C 0.5902(4) 0.0475(5) 0.08132(17) 0.101(2) Uani 1 1 d . . .
H31A H 0.5348 0.0002 0.0818 0.152 Uiso 1 1 calc R . .
H31B H 0.6004 0.0786 0.1023 0.152 Uiso 1 1 calc R . .
H31C H 0.6298 0.0288 0.0792 0.152 Uiso 1 1 calc R . .
O6 O 0.6667 0.3333 0.05342(11) 0.0419(11) Uani 1 3 d S . .
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'
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'
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
O6 Mn1 O4 93.56(14) . 3_665 ?
O6 Mn1 O1 92.59(14) . . ?
O4 Mn1 O1 173.79(13) 3_665 . ?
O6 Mn1 O5 175.57(14) . . ?
O4 Mn1 O5 86.88(14) 3_665 . ?
O1 Mn1 O5 87.05(14) . . ?
O6 Mn1 O3 96.07(11) . . ?
O4 Mn1 O3 87.23(12) 3_665 . ?
O1 Mn1 O3 91.33(12) . . ?
O5 Mn1 O3 88.35(13) . . ?
O6 Mn1 O2 94.34(11) . 3_665 ?
O4 Mn1 O2 93.59(11) 3_665 3_665 ?
O1 Mn1 O2 86.74(11) . 3_665 ?
O5 Mn1 O2 81.24(13) . 3_665 ?
O3 Mn1 O2 169.49(12) . 3_665 ?
C16 O1 Mn1 129.9(3) . . ?
C16 O2 Mn1 128.4(3) . 2_655 ?
O3 C1 O4 125.5(4) . . ?
O3 C1 C2 119.2(4) . . ?
O4 C1 C2 115.3(4) . . ?
C3 C2 C15 121.2(4) . . ?
C3 C2 C1 119.9(4) . . ?
C15 C2 C1 118.9(4) . . ?
C2 C3 C4 123.2(4) . . ?
C2 C3 C8 119.3(4) . . ?
C4 C3 C8 117.5(4) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 C3 119.0(4) . . ?
C7 C8 C3 119.0(4) . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C9 C10 C11 122.5(4) . . ?
C9 C10 C15 119.6(4) . . ?
C11 C10 C15 117.9(4) . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C2 C15 C14 123.2(4) . . ?
C2 C15 C10 118.7(4) . . ?
C14 C15 C10 118.1(4) . . ?
C1 O3 Mn1 128.0(3) . . ?
C1 O4 Mn1 129.8(3) . 2_655 ?
O2 C16 O1 126.1(4) . . ?
O2 C16 C17 118.1(4) . . ?
O1 C16 C17 115.8(4) . . ?
C30 C17 C18 121.4(4) . . ?
C30 C17 C16 119.8(4) . . ?
C18 C17 C16 118.9(4) . . ?
C17 C18 C19 122.4(4) . . ?
C17 C18 C23 118.6(4) . . ?
C19 C18 C23 118.9(4) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C24 C23 C22 122.4(5) . . ?
C24 C23 C18 119.3(4) . . ?
C22 C23 C18 118.3(5) . . ?
C23 C24 C25 122.0(5) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C24 C25 C26 122.1(5) . . ?
C24 C25 C30 119.6(4) . . ?
C26 C25 C30 118.3(5) . . ?
C27 C26 C25 121.8(5) . . ?
C27 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C17 C30 C29 123.0(4) . . ?
C17 C30 C25 119.0(4) . . ?
C29 C30 C25 118.0(4) . . ?
C31 O5 Mn1 126.8(4) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Mn1 O6 Mn1 119.939(12) . 2_655 ?
Mn1 O6 Mn1 119.938(12) . 3_665 ?
Mn1 O6 Mn1 119.939(12) 2_655 3_665 ?
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 O6 1.9186(7) . ?
Mn1 O4 2.007(3) 3_665 ?
Mn1 O1 2.026(3) . ?
Mn1 O5 2.054(4) . ?
Mn1 O3 2.165(3) . ?
Mn1 O2 2.196(3) 3_665 ?
O1 C16 1.270(5) . ?
O2 C16 1.254(5) . ?
O2 Mn1 2.196(3) 2_655 ?
C1 O3 1.250(5) . ?
C1 O4 1.275(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.392(6) . ?
C2 C15 1.406(6) . ?
C3 C4 1.423(6) . ?
C3 C8 1.443(6) . ?
C4 C5 1.354(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.423(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.346(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.423(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(6) . ?
C9 C10 1.383(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.434(7) . ?
C10 C15 1.436(6) . ?
C11 C12 1.337(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.412(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.346(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.432(6) . ?
C14 H14A 0.9500 . ?
O4 Mn1 2.007(3) 2_655 ?
C16 C17 1.505(6) . ?
C17 C30 1.396(6) . ?
C17 C18 1.408(6) . ?
C18 C19 1.424(6) . ?
C18 C23 1.442(7) . ?
C19 C20 1.371(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.417(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.346(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.418(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(7) . ?
C24 C25 1.387(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.430(7) . ?
C25 C30 1.431(6) . ?
C26 C27 1.329(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.411(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.367(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.425(7) . ?
C29 H29A 0.9500 . ?
O5 C31 1.419(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6 Mn1 1.9186(7) 2_655 ?
O6 Mn1 1.9186(7) 3_665 ?
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
O6 Mn1 O1 C16 46.3(4) . . . . ?
O5 Mn1 O1 C16 -138.2(4) . . . . ?
O3 Mn1 O1 C16 -49.9(4) . . . . ?
O2 Mn1 O1 C16 140.5(4) 3_665 . . . ?
O3 C1 C2 C3 -69.5(5) . . . . ?
O4 C1 C2 C3 111.5(5) . . . . ?
O3 C1 C2 C15 109.7(5) . . . . ?
O4 C1 C2 C15 -69.3(5) . . . . ?
C15 C2 C3 C4 178.4(4) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C15 C2 C3 C8 -1.8(6) . . . . ?
C1 C2 C3 C8 177.4(4) . . . . ?
C2 C3 C4 C5 178.8(5) . . . . ?
C8 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C5 C6 C7 C8 -1.7(9) . . . . ?
C6 C7 C8 C9 -178.4(5) . . . . ?
C6 C7 C8 C3 0.5(7) . . . . ?
C2 C3 C8 C9 0.0(6) . . . . ?
C4 C3 C8 C9 179.8(4) . . . . ?
C2 C3 C8 C7 -178.9(4) . . . . ?
C4 C3 C8 C7 0.9(6) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
C3 C8 C9 C10 1.6(6) . . . . ?
C8 C9 C10 C11 178.9(4) . . . . ?
C8 C9 C10 C15 -1.3(7) . . . . ?
C9 C10 C11 C12 -178.9(5) . . . . ?
C15 C10 C11 C12 1.3(7) . . . . ?
C10 C11 C12 C13 -1.7(9) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C3 C2 C15 C14 -178.5(4) . . . . ?
C1 C2 C15 C14 2.3(6) . . . . ?
C3 C2 C15 C10 2.0(6) . . . . ?
C1 C2 C15 C10 -177.2(4) . . . . ?
C13 C14 C15 C2 179.9(5) . . . . ?
C13 C14 C15 C10 -0.6(7) . . . . ?
C9 C10 C15 C2 -0.5(6) . . . . ?
C11 C10 C15 C2 179.3(4) . . . . ?
C9 C10 C15 C14 180.0(4) . . . . ?
C11 C10 C15 C14 -0.2(6) . . . . ?
O4 C1 O3 Mn1 -24.1(6) . . . . ?
C2 C1 O3 Mn1 157.0(3) . . . . ?
O6 Mn1 O3 C1 11.1(4) . . . . ?
O4 Mn1 O3 C1 -82.2(4) 3_665 . . . ?
O1 Mn1 O3 C1 103.8(3) . . . . ?
O5 Mn1 O3 C1 -169.2(4) . . . . ?
O2 Mn1 O3 C1 -177.0(5) 3_665 . . . ?
O3 C1 O4 Mn1 -11.6(6) . . . 2_655 ?
C2 C1 O4 Mn1 167.3(3) . . . 2_655 ?
Mn1 O2 C16 O1 -20.7(6) 2_655 . . . ?
Mn1 O2 C16 C17 159.3(3) 2_655 . . . ?
Mn1 O1 C16 O2 -10.1(6) . . . . ?
Mn1 O1 C16 C17 169.9(3) . . . . ?
O2 C16 C17 C30 -77.4(5) . . . . ?
O1 C16 C17 C30 102.6(5) . . . . ?
O2 C16 C17 C18 103.4(5) . . . . ?
O1 C16 C17 C18 -76.6(5) . . . . ?
C30 C17 C18 C19 177.9(4) . . . . ?
C16 C17 C18 C19 -2.9(6) . . . . ?
C30 C17 C18 C23 0.4(6) . . . . ?
C16 C17 C18 C23 179.6(4) . . . . ?
C17 C18 C19 C20 -177.0(5) . . . . ?
C23 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C21 -0.7(9) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C23 -1.0(9) . . . . ?
C21 C22 C23 C24 -178.9(5) . . . . ?
C21 C22 C23 C18 0.7(7) . . . . ?
C17 C18 C23 C24 -3.2(6) . . . . ?
C19 C18 C23 C24 179.2(4) . . . . ?
C17 C18 C23 C22 177.1(4) . . . . ?
C19 C18 C23 C22 -0.5(6) . . . . ?
C22 C23 C24 C25 -177.9(4) . . . . ?
C18 C23 C24 C25 2.4(6) . . . . ?
C23 C24 C25 C26 -179.1(4) . . . . ?
C23 C24 C25 C30 1.2(6) . . . . ?
C24 C25 C26 C27 -177.0(5) . . . . ?
C30 C25 C26 C27 2.7(7) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C26 C27 C28 C29 -1.6(8) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C18 C17 C30 C29 -176.2(4) . . . . ?
C16 C17 C30 C29 4.6(6) . . . . ?
C18 C17 C30 C25 3.2(6) . . . . ?
C16 C17 C30 C25 -176.0(4) . . . . ?
C28 C29 C30 C17 -177.4(4) . . . . ?
C28 C29 C30 C25 3.1(6) . . . . ?
C24 C25 C30 C17 -4.1(6) . . . . ?
C26 C25 C30 C17 176.2(4) . . . . ?
C24 C25 C30 C29 175.4(4) . . . . ?
C26 C25 C30 C29 -4.3(6) . . . . ?
O4 Mn1 O5 C31 -41.6(4) 3_665 . . . ?
O1 Mn1 O5 C31 137.1(4) . . . . ?
O3 Mn1 O5 C31 45.7(4) . . . . ?
O2 Mn1 O5 C31 -135.7(4) 3_665 . . . ?
O4 Mn1 O6 Mn1 121.8(2) 3_665 . . 2_655 ?
O1 Mn1 O6 Mn1 -57.4(2) . . . 2_655 ?
O3 Mn1 O6 Mn1 34.2(3) . . . 2_655 ?
O2 Mn1 O6 Mn1 -144.3(2) 3_665 . . 2_655 ?
O4 Mn1 O6 Mn1 -53.3(3) 3_665 . . 3_665 ?
O1 Mn1 O6 Mn1 127.5(2) . . . 3_665 ?
O3 Mn1 O6 Mn1 -140.9(2) . . . 3_665 ?
O2 Mn1 O6 Mn1 40.6(2) 3_665 . . 3_665 ?
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 0.000 0.000 106 31 CH3OH
2 0.000 0.500 0.000 121 35 CH3OH
3 0.167 0.833 0.333 121 35 CH3OH
4 0.167 0.333 0.333 121 35 CH3OH
5 -0.167 0.667 0.667 121 35 CH3OH
6 -0.167 0.167 0.667 121 35 CH3OH
7 0.333 0.667 0.667 105 31 CH3OH
8 0.333 0.167 0.667 121 35 CH3OH
9 0.500 1.000 0.000 120 35 CH3OH
10 0.500 0.500 1.000 120 35 CH3OH
11 0.666 0.333 0.333 105 31 CH3OH
12 0.667 0.833 0.333 121 35 CH3OH
