#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:43:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180193 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/89/7108951.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_7108951
loop_
_publ_author_name
'Euna Jeong'
'Woo Ram Lee'
'Dae Won Ryu'
'Yeonga Kim'
'Won Ju Phang'
'Eui Kwan Koh'
'Chang Seop Hong'
_publ_section_title
;
 Reversible structural transformation and selective gas adsorption in a
 unique aqua-bridged Mn(II) metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              2329
_journal_paper_doi               10.1039/c3cc00093a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C48 H50 Mn3 N2 O22 P2'
_chemical_formula_weight         1233.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.229(8)
_cell_length_b                   21.504(4)
_cell_length_c                   15.251(3)
_cell_measurement_reflns_used    86162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.591
_cell_measurement_theta_min      0.458
_cell_volume                     12389(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43489
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The contributions of some 742 electrons were removed from the unit-cell contents, and as Z = 8 in this case,
this could/might correspond with the removal of solvent such as 2(DMF) and H2O [some 92 electrons]
per asymmetric unit.
;
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1409P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                9073
_reflns_number_total             11919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00093a.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        12389(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Mn1 Mn 0.233891(12) 0.457933(19) 0.63991(3) 0.02973(14) Uani 1 1 d .
Mn2 Mn 0.281795(12) 0.45287(2) 0.88798(3) 0.03081(14) Uani 1 1 d .
Mn3 Mn 0.466863(13) 0.07050(2) 0.98155(4) 0.04210(16) Uani 1 1 d .
O1 O 0.23551(6) 0.48374(10) 0.34738(14) 0.0372(5) Uani 1 1 d .
O2 O 0.20300(6) 0.48571(10) 0.19544(15) 0.0427(5) Uani 1 1 d .
O3 O 0.25778(5) 0.39486(10) 0.76268(12) 0.0324(5) Uani 1 1 d .
O4 O 0.27593(6) 0.47362(10) 1.18653(15) 0.0398(5) Uani 1 1 d .
O5 O 0.31321(6) 0.48844(10) 1.33250(14) 0.0389(5) Uani 1 1 d .
O6 O 0.21778(8) 0.51484(10) 0.51219(15) 0.0524(6) Uani 1 1 d .
O7 O 0.18974(6) 0.39605(9) 0.58671(13) 0.0337(5) Uani 1 1 d .
O8 O 0.23576(6) 0.09617(9) 0.42753(14) 0.0340(5) Uani 1 1 d .
O9 O 0.30204(6) 0.51117(9) 1.01209(13) 0.0346(5) Uani 1 1 d .
O10 O 0.24728(6) 0.10622(10) 1.04434(14) 0.0407(5) Uani 1 1 d .
O11 O 0.27591(6) 0.17357(10) 1.15674(14) 0.0394(5) Uani 1 1 d .
O12 O 0.32715(6) 0.39255(9) 0.94629(14) 0.0356(5) Uani 1 1 d .
O13 O 0.21320(6) 0.17519(10) 0.33088(14) 0.0401(5) Uani 1 1 d .
O14 O 0.47297(7) 0.17365(12) 0.9882(2) 0.0676(8) Uani 1 1 d .
O15 O 0.42273(6) 0.13734(10) 0.98964(17) 0.0454(5) Uani 1 1 d .
O16 O 0.02262(7) 0.44278(12) 0.5296(2) 0.0606(7) Uani 1 1 d .
O17 O 0.46891(9) 0.06444(16) 0.8394(2) 0.0820(10) Uani 1 1 d .
O18 O 0.07138(7) 0.49635(10) 0.55451(19) 0.0494(6) Uani 1 1 d .
O19 O 0.47623(7) 0.04400(14) 1.12787(19) 0.0657(8) Uani 1 1 d .
P1 P 0.34203(2) 0.33842(3) 1.00937(5) 0.03175(19) Uani 1 1 d .
P2 P 0.16956(2) 0.34706(3) 0.52107(5) 0.03026(18) Uani 1 1 d .
C1 C 0.18786(8) 0.40178(13) 0.38317(19) 0.0314(6) Uani 1 1 d .
H1 H 0.2096 0.4098 0.4322 0.038 Uiso 1 1 calc R
C2 C 0.18265(8) 0.42433(13) 0.2932(2) 0.0337(6) Uani 1 1 d .
C3 C 0.15155(9) 0.40964(16) 0.2211(2) 0.0454(8) Uani 1 1 d .
H3 H 0.1479 0.4241 0.1596 0.054 Uiso 1 1 calc R
C4 C 0.12563(10) 0.37381(18) 0.2385(2) 0.0515(9) Uani 1 1 d .
H4 H 0.1048 0.3625 0.1886 0.062 Uiso 1 1 calc R
C5 C 0.20947(8) 0.46748(14) 0.2770(2) 0.0342(6) Uani 1 1 d .
C6 C 0.30361(8) 0.46191(13) 1.2532(2) 0.0332(7) Uani 1 1 d .
C7 C 0.32819(8) 0.41436(13) 1.2380(2) 0.0326(6) Uani 1 1 d .
C8 C 0.35553(10) 0.38864(17) 1.3119(2) 0.0483(9) Uani 1 1 d .
H8 H 0.3585 0.4000 1.3743 0.058 Uiso 1 1 calc R
C9 C 0.37846(10) 0.3465(2) 1.2945(2) 0.0597(11) Uani 1 1 d .
H9A H 0.3968 0.3286 1.3454 0.072 Uiso 1 1 calc R
C10 C 0.22120(8) 0.14939(13) 0.40833(19) 0.0311(6) Uani 1 1 d .
C11 C 0.19816(8) 0.24128(13) 0.4701(2) 0.0321(6) Uani 1 1 d .
H11 H 0.1927 0.2597 0.4102 0.039 Uiso 1 1 calc R
C12 C 0.21349(8) 0.18279(13) 0.48673(19) 0.0298(6) Uani 1 1 d .
C13 C 0.22162(8) 0.15527(14) 0.5743(2) 0.0336(6) Uani 1 1 d .
H13 H 0.2320 0.1150 0.5857 0.040 Uiso 1 1 calc R
C14 C 0.21438(8) 0.18742(14) 0.6448(2) 0.0337(6) Uani 1 1 d .
H14 H 0.2200 0.1688 0.7047 0.040 Uiso 1 1 calc R
C15 C 0.19920(8) 0.24587(14) 0.6295(2) 0.0335(6) Uani 1 1 d .
H15 H 0.1946 0.2675 0.6784 0.040 Uiso 1 1 calc R
C16 C 0.26682(8) 0.15333(13) 1.0749(2) 0.0325(6) Uani 1 1 d .
C17 C 0.28104(8) 0.18618(13) 1.0075(2) 0.0312(6) Uani 1 1 d .
C18 C 0.27297(8) 0.16498(14) 0.9159(2) 0.0347(7) Uani 1 1 d .
H18 H 0.2583 0.1295 0.8952 0.042 Uiso 1 1 calc R
C19 C 0.30225(8) 0.23849(13) 1.0370(2) 0.0324(6) Uani 1 1 d .
H19 H 0.3079 0.2530 1.0992 0.039 Uiso 1 1 calc R
C20 C 0.31520(8) 0.26966(13) 0.9756(2) 0.0320(6) Uani 1 1 d .
C21 C 0.30734(9) 0.24796(14) 0.8847(2) 0.0360(7) Uani 1 1 d .
H21 H 0.3164 0.2691 0.8431 0.043 Uiso 1 1 calc R
C22 C 0.28639(8) 0.19587(14) 0.8547(2) 0.0345(7) Uani 1 1 d .
H22 H 0.2811 0.1811 0.7927 0.041 Uiso 1 1 calc R
C23 C 0.32400(8) 0.39659(13) 1.1468(2) 0.0321(6) Uani 1 1 d .
H23 H 0.3048 0.4127 1.0961 0.039 Uiso 1 1 calc R
C24 C 0.34761(8) 0.35559(14) 1.1296(2) 0.0338(6) Uani 1 1 d .
C25 C 0.37503(10) 0.32986(18) 1.2036(2) 0.0499(9) Uani 1 1 d .
H25 H 0.3911 0.3014 1.1922 0.060 Uiso 1 1 calc R
C26 C 0.38523(8) 0.31879(14) 1.0074(2) 0.0347(7) Uani 1 1 d .
C27 C 0.39668(8) 0.25836(13) 1.0026(2) 0.0336(6) Uani 1 1 d .
H27 H 0.3813 0.2245 1.0005 0.040 Uiso 1 1 calc R
C28 C 0.43083(9) 0.24694(14) 1.0010(2) 0.0364(7) Uani 1 1 d .
C29 C 0.45357(9) 0.29667(15) 1.0067(3) 0.0456(8) Uani 1 1 d .
H29 H 0.4770 0.2892 1.0079 0.055 Uiso 1 1 calc R
C30 C 0.44210(10) 0.35749(16) 1.0108(3) 0.0511(9) Uani 1 1 d .
H30 H 0.4576 0.3914 1.0135 0.061 Uiso 1 1 calc R
C31 C 0.40839(10) 0.36836(15) 1.0107(2) 0.0447(8) Uani 1 1 d .
H31 H 0.4007 0.4099 1.0130 0.054 Uiso 1 1 calc R
C32 C 0.44302(9) 0.18179(15) 0.9934(2) 0.0408(7) Uani 1 1 d .
C33 C 0.05437(9) 0.44539(15) 0.5416(2) 0.0425(8) Uani 1 1 d .
C34 C 0.07400(8) 0.38730(14) 0.5367(2) 0.0367(7) Uani 1 1 d .
C35 C 0.10856(9) 0.39080(14) 0.5377(2) 0.0376(7) Uani 1 1 d .
H35 H 0.1200 0.4300 0.5439 0.045 Uiso 1 1 calc R
C36 C 0.12655(8) 0.33666(14) 0.5297(2) 0.0339(6) Uani 1 1 d .
C37 C 0.10990(9) 0.27931(15) 0.5205(2) 0.0412(7) Uani 1 1 d .
H37 H 0.1219 0.2426 0.5139 0.049 Uiso 1 1 calc R
C38 C 0.07520(9) 0.27604(15) 0.5210(3) 0.0483(8) Uani 1 1 d .
H38 H 0.0640 0.2367 0.5169 0.058 Uiso 1 1 calc R
C39 C 0.05707(9) 0.32926(14) 0.5274(2) 0.0427(8) Uani 1 1 d .
H39 H 0.0333 0.3267 0.5257 0.051 Uiso 1 1 calc R
C40 C 0.19069(8) 0.27302(14) 0.5402(2) 0.0331(6) Uani 1 1 d .
C41 C 0.16161(8) 0.36794(13) 0.4012(2) 0.0327(6) Uani 1 1 d .
C42 C 0.13033(9) 0.35467(16) 0.3286(2) 0.0443(8) Uani 1 1 d .
H42 H 0.1121 0.3323 0.3409 0.053 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
O2 Mn1 O7 89.01(9) 6_566 .
O2 Mn1 O4 88.80(9) 6_566 6_565
O7 Mn1 O4 175.34(8) . 6_565
O2 Mn1 O8 175.55(8) 6_566 7_556
O7 Mn1 O8 90.89(8) . 7_556
O4 Mn1 O8 90.97(8) 6_565 7_556
O2 Mn1 O6 90.06(9) 6_566 .
O7 Mn1 O6 93.25(9) . .
O4 Mn1 O6 82.64(9) 6_565 .
O8 Mn1 O6 85.49(9) 7_556 .
O2 Mn1 O3 98.89(8) 6_566 .
O7 Mn1 O3 90.11(8) . .
O4 Mn1 O3 94.29(8) 6_565 .
O8 Mn1 O3 85.56(7) 7_556 .
O6 Mn1 O3 170.49(9) . .
O5 Mn2 O12 89.26(8) 6_565 .
O5 Mn2 O9 84.82(8) 6_565 .
O12 Mn2 O9 88.71(8) . .
O5 Mn2 O3 97.61(8) 6_565 .
O12 Mn2 O3 94.19(8) . .
O9 Mn2 O3 176.23(8) . .
O5 Mn2 O10 175.56(8) 6_565 7_557
O12 Mn2 O10 88.30(8) . 7_557
O9 Mn2 O10 91.42(8) . 7_557
O3 Mn2 O10 86.27(8) . 7_557
O5 Mn2 O1 94.58(8) 6_565 6_566
O12 Mn2 O1 172.46(7) . 6_566
O9 Mn2 O1 85.19(8) . 6_566
O3 Mn2 O1 91.73(8) . 6_566
O10 Mn2 O1 87.44(9) 7_557 6_566
O16 Mn3 O18 124.43(10) 8_556 4_546
O16 Mn3 O17 86.49(13) 8_556 .
O18 Mn3 O17 88.28(11) 4_546 .
O16 Mn3 O19 79.86(12) 8_556 .
O18 Mn3 O19 85.73(11) 4_546 .
O17 Mn3 O19 158.35(13) . .
O16 Mn3 O14 91.80(10) 8_556 .
O18 Mn3 O14 143.76(10) 4_546 .
O17 Mn3 O14 93.60(13) . .
O19 Mn3 O14 103.48(12) . .
O16 Mn3 O15 143.22(10) 8_556 .
O18 Mn3 O15 88.84(9) 4_546 .
O17 Mn3 O15 112.18(12) . .
O19 Mn3 O15 88.50(10) . .
O14 Mn3 O15 57.03(9) . .
O16 Mn3 C32 117.98(11) 8_556 .
O18 Mn3 C32 116.75(10) 4_546 .
O17 Mn3 C32 105.16(12) . .
O19 Mn3 C32 96.10(11) . .
O14 Mn3 C32 28.52(10) . .
O15 Mn3 C32 28.52(9) . .
C5 O1 Mn2 141.11(19) . 6_565
C5 O2 Mn1 129.3(2) . 6_565
Mn2 O3 Mn1 108.38(9) . .
C6 O4 Mn1 141.3(2) . 6_566
C6 O5 Mn2 127.5(2) . 6_566
P2 O7 Mn1 152.15(13) . .
C10 O8 Mn1 131.18(17) . 7_556
C16 O10 Mn2 130.40(18) . 7_557
P1 O12 Mn2 145.47(13) . .
C32 O14 Mn3 92.8(2) . .
C32 O15 Mn3 88.65(19) . .
C33 O16 Mn3 168.0(3) . 8_455
C33 O18 Mn3 107.5(2) . 4_556
O12 P1 C20 112.78(14) . .
O12 P1 C26 110.27(13) . .
C20 P1 C26 106.88(14) . .
O12 P1 C24 112.07(13) . .
C20 P1 C24 108.16(14) . .
C26 P1 C24 106.35(15) . .
O7 P2 C40 113.82(14) . .
O7 P2 C36 110.86(13) . .
C40 P2 C36 107.14(14) . .
O7 P2 C41 111.83(13) . .
C40 P2 C41 107.28(13) . .
C36 P2 C41 105.46(15) . .
C41 C1 C2 120.6(3) . .
C3 C2 C1 119.2(3) . .
C3 C2 C5 120.7(3) . .
C1 C2 C5 120.0(3) . .
C2 C3 C4 120.3(3) . .
C42 C4 C3 119.8(3) . .
O2 C5 O1 126.1(3) . .
O2 C5 C2 116.3(3) . .
O1 C5 C2 117.5(3) . .
O4 C6 O5 125.4(3) . .
O4 C6 C7 117.7(3) . .
O5 C6 C7 117.0(3) . .
C8 C7 C23 119.3(3) . .
C8 C7 C6 121.9(3) . .
C23 C7 C6 118.8(3) . .
C9 C8 C7 119.9(3) . .
C8 C9 C25 121.0(3) . .
O13 C10 O8 124.6(3) . .
O13 C10 C12 118.8(3) . .
O8 C10 C12 116.6(2) . .
C12 C11 C40 120.4(3) . .
C11 C12 C13 120.3(3) . .
C11 C12 C10 119.0(2) . .
C13 C12 C10 120.7(3) . .
C14 C13 C12 119.2(3) . .
C15 C14 C13 121.3(3) . .
C14 C15 C40 119.1(3) . .
O11 C16 O10 125.2(3) . .
O11 C16 C17 117.8(3) . .
O10 C16 C17 117.0(2) . .
C19 C17 C18 119.5(3) . .
C19 C17 C16 119.5(2) . .
C18 C17 C16 121.0(3) . .
C22 C18 C17 120.2(3) . .
C17 C19 C20 120.2(3) . .
C19 C20 C21 120.0(3) . .
C19 C20 P1 122.0(2) . .
C21 C20 P1 118.0(2) . .
C22 C21 C20 120.4(3) . .
C21 C22 C18 119.7(3) . .
C24 C23 C7 120.4(3) . .
C23 C24 C25 120.2(3) . .
C23 C24 P1 117.9(2) . .
C25 C24 P1 121.9(2) . .
C9 C25 C24 119.0(3) . .
C27 C26 C31 119.0(3) . .
C27 C26 P1 124.1(2) . .
C31 C26 P1 117.0(2) . .
C26 C27 C28 120.6(3) . .
C29 C28 C27 119.4(3) . .
C29 C28 C32 119.8(3) . .
C27 C28 C32 120.8(3) . .
C28 C29 C30 120.2(3) . .
C31 C30 C29 120.0(3) . .
C30 C31 C26 120.8(3) . .
O15 C32 O14 121.5(3) . .
O15 C32 C28 119.5(3) . .
O14 C32 C28 119.0(3) . .
O15 C32 Mn3 62.83(17) . .
O14 C32 Mn3 58.68(18) . .
C28 C32 Mn3 177.6(2) . .
O16 C33 O18 122.7(3) . .
O16 C33 C34 119.7(3) . .
O18 C33 C34 117.6(3) . .
C35 C34 C39 119.9(3) . .
C35 C34 C33 120.0(3) . .
C39 C34 C33 120.1(3) . .
C34 C35 C36 120.0(3) . .
C37 C36 C35 120.2(3) . .
C37 C36 P2 123.2(2) . .
C35 C36 P2 116.4(2) . .
C36 C37 C38 119.4(3) . .
C39 C38 C37 120.8(3) . .
C38 C39 C34 119.6(3) . .
C11 C40 C15 119.7(3) . .
C11 C40 P2 122.2(2) . .
C15 C40 P2 118.1(2) . .
C1 C41 C42 119.5(3) . .
C1 C41 P2 116.8(2) . .
C42 C41 P2 123.6(2) . .
C4 C42 C41 120.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.111(2) 6_566
Mn1 O7 2.143(2) .
Mn1 O4 2.169(2) 6_565
Mn1 O8 2.183(2) 7_556
Mn1 O6 2.201(2) .
Mn1 O3 2.243(2) .
Mn2 O5 2.154(2) 6_565
Mn2 O12 2.165(2) .
Mn2 O9 2.181(2) .
Mn2 O3 2.207(2) .
Mn2 O10 2.209(2) 7_557
Mn2 O1 2.217(2) 6_566
Mn3 O16 2.126(3) 8_556
Mn3 O18 2.152(2) 4_546
Mn3 O17 2.201(3) .
Mn3 O19 2.206(3) .
Mn3 O14 2.230(3) .
Mn3 O15 2.320(2) .
Mn3 C32 2.607(3) .
O1 C5 1.264(4) .
O1 Mn2 2.217(2) 6_565
O2 C5 1.244(4) .
O2 Mn1 2.111(2) 6_565
O4 C6 1.248(4) .
O4 Mn1 2.169(2) 6_566
O5 C6 1.271(4) .
O5 Mn2 2.154(2) 6_566
O7 P2 1.487(2) .
O8 C10 1.273(3) .
O8 Mn1 2.183(2) 7_556
O10 C16 1.269(4) .
O10 Mn2 2.209(2) 7_557
O11 C16 1.251(3) .
O12 P1 1.498(2) .
O13 C10 1.243(3) .
O14 C32 1.246(4) .
O15 C32 1.245(4) .
O16 C33 1.227(4) .
O16 Mn3 2.126(3) 8_455
O18 C33 1.271(4) .
O18 Mn3 2.152(2) 4_556
P1 C20 1.798(3) .
P1 C26 1.799(3) .
P1 C24 1.807(3) .
P2 C40 1.781(3) .
P2 C36 1.794(3) .
P2 C41 1.801(3) .
C1 C41 1.386(4) .
C1 C2 1.401(4) .
C2 C3 1.389(5) .
C2 C5 1.506(4) .
C3 C4 1.393(5) .
C4 C42 1.384(5) .
C6 C7 1.495(4) .
C7 C8 1.390(5) .
C7 C23 1.397(4) .
C8 C9 1.383(5) .
C9 C25 1.392(5) .
C10 C12 1.516(4) .
C11 C12 1.385(4) .
C11 C40 1.386(4) .
C12 C13 1.393(4) .
C13 C14 1.391(4) .
C14 C15 1.382(4) .
C15 C40 1.412(4) .
C16 C17 1.513(4) .
C17 C19 1.390(4) .
C17 C18 1.398(4) .
C18 C22 1.396(4) .
C19 C20 1.390(4) .
C20 C21 1.392(4) .
C21 C22 1.382(4) .
C23 C24 1.385(4) .
C24 C25 1.393(5) .
C26 C27 1.389(4) .
C26 C31 1.405(5) .
C27 C28 1.404(4) .
C28 C29 1.390(5) .
C28 C32 1.502(4) .
C29 C30 1.395(5) .
C30 C31 1.376(5) .
C33 C34 1.494(4) .
C34 C35 1.387(4) .
C34 C39 1.405(4) .
C35 C36 1.398(4) .
C36 C37 1.387(4) .
C37 C38 1.400(5) .
C38 C39 1.379(5) .
C41 C42 1.391(4) .
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
1 0.000 0.000 -0.007 2424.2 371.1
2 0.500 0.149 0.346 2424.3 371.1
