#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019866.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_7019866
loop_
_publ_author_name
'Langley, Stuart K.'
'Chilton, Nicholas F.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Unusual oxidation state distributions observed for two mixed-valence
 heptanuclear manganese disc-like clusters.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9789
_journal_page_last               9796
_journal_paper_doi               10.1039/c2dt30786c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C44 H90 B2 F8 Mn7 N4 O28'
_chemical_formula_weight         1681.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   15.670(2)
_cell_length_b                   15.670(2)
_cell_length_c                   37.620(8)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.21
_cell_volume                     8000(2)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            35055
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0682
_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)+(0.0452P)²+33.7499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                4813
_reflns_number_total             6228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30786c.txt
_cod_data_source_block           Mn7final
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               7019866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.3333 0.6667 0.38937(3) 0.0161(2) Uani 1 3 d S . .
Mn2 Mn 0.13641(5) 0.46386(5) 0.407158(17) 0.01760(16) Uani 1 1 d . . .
Mn3 Mn 0.11493(5) 0.66088(5) 0.404002(18) 0.01900(17) Uani 1 1 d . . .
F1S F 0.0000 1.0000 0.3547(2) 0.090(3) Uani 1 3 d S . .
F2S F -0.0054(2) 0.9141(2) 0.40369(10) 0.0486(9) Uani 1 1 d . . .
F3S F -0.3076(3) 0.4269(2) 0.34638(10) 0.0510(9) Uani 1 1 d . . .
F4S F -0.3333 0.3333 0.39592(17) 0.0525(16) Uani 1 3 d S . .
O1 O 0.2499(2) 0.5084(2) 0.37497(7) 0.0185(6) Uani 1 1 d . C .
O2 O 0.2079(2) 0.5966(2) 0.42705(7) 0.0175(6) Uani 1 1 d . . .
O3 O 0.2035(2) 0.4198(2) 0.43648(8) 0.0197(6) Uani 1 1 d . . .
O4 O 0.0737(2) 0.3421(2) 0.38442(8) 0.0212(6) Uani 1 1 d . . .
O5 O 0.0336(2) 0.4290(2) 0.43880(8) 0.0202(6) Uani 1 1 d . . .
O6 O -0.1128(2) 0.1155(3) 0.45562(10) 0.0352(9) Uani 1 1 d . . .
H6 H -0.1152 0.1027 0.4338 0.042 Uiso 1 1 calc R . .
O7 O 0.0843(2) 0.5249(2) 0.37700(8) 0.0196(6) Uani 1 1 d . . .
O8 O 0.0197(2) 0.5883(2) 0.45082(8) 0.0236(7) Uani 1 1 d D . .
O9 O 0.0878(3) 0.7742(3) 0.38061(9) 0.0273(7) Uani 1 1 d . . .
O10 O 0.2734(8) 0.6881(7) 0.5332(3) 0.030(2) Uani 0.33 1 d P A -1
H10 H 0.2736 0.6769 0.5550 0.035 Uiso 0.33 1 calc PR A -1
N1 N 0.3333 0.6667 0.32831(16) 0.0199(13) Uani 1 3 d S . .
N2 N -0.0533(3) 0.5853(3) 0.38208(11) 0.0242(8) Uani 1 1 d . . .
C1 C 0.2326(3) 0.4879(3) 0.33748(11) 0.0223(9) Uani 1 1 d . . .
H1A H 0.1643 0.4334 0.3339 0.027 Uiso 1 1 calc R B 1
H1B H 0.2779 0.4661 0.3284 0.027 Uiso 1 1 calc R B 1
C2 C 0.3128(6) 0.5680(6) 0.3158(2) 0.0170(17) Uani 0.50 1 d P C 2
H2A H 0.3734 0.5635 0.3176 0.020 Uiso 0.50 1 calc PR C 2
H2B H 0.2927 0.5595 0.2905 0.020 Uiso 0.50 1 calc PR C 2
C4 C 0.1474(3) 0.3261(3) 0.45264(12) 0.0231(9) Uani 1 1 d . . .
H4A H 0.1589 0.3335 0.4786 0.028 Uiso 1 1 calc R . .
H4B H 0.1713 0.2823 0.4438 0.028 Uiso 1 1 calc R . .
C5 C 0.0362(3) 0.2765(3) 0.44577(12) 0.0215(9) Uani 1 1 d . . .
C6 C 0.0135(3) 0.2590(3) 0.40602(12) 0.0241(9) Uani 1 1 d . . .
H6A H 0.0220 0.2033 0.3984 0.029 Uiso 1 1 calc R . .
H6B H -0.0563 0.2397 0.4021 0.029 Uiso 1 1 calc R . .
C7 C -0.0020(3) 0.3425(3) 0.45957(12) 0.0247(10) Uani 1 1 d . . .
H7A H -0.0749 0.3059 0.4590 0.030 Uiso 1 1 calc R . .
H7B H 0.0192 0.3608 0.4845 0.030 Uiso 1 1 calc R . .
C8 C -0.0130(3) 0.1779(3) 0.46598(13) 0.0265(10) Uani 1 1 d . . .
H8A H 0.0246 0.1435 0.4615 0.032 Uiso 1 1 calc R . .
H8B H -0.0104 0.1911 0.4918 0.032 Uiso 1 1 calc R . .
C9 C 0.2249(3) 0.6091(3) 0.46482(11) 0.0204(9) Uani 1 1 d . . .
H9A H 0.1940 0.5430 0.4760 0.024 Uiso 1 1 calc R . .
H9B H 0.1911 0.6434 0.4743 0.024 Uiso 1 1 calc R . .
C10 C 0.3333 0.6667 0.47620(18) 0.0153(14) Uani 1 3 d S . .
C11 C 0.3333 0.6667 0.5167(2) 0.0279(18) Uani 1 3 d S . .
H11A H 0.3185 0.6004 0.5247 0.034 Uiso 0.33 1 calc PR A .
H11B H 0.4011 0.7139 0.5247 0.034 Uiso 0.33 1 calc PR . .
C12 C -0.0069(3) 0.4661(3) 0.35977(12) 0.0238(10) Uani 1 1 d . . .
H12A H -0.0517 0.4111 0.3755 0.029 Uiso 1 1 calc R . .
H12B H 0.0033 0.4377 0.3377 0.029 Uiso 1 1 calc R . .
C13 C -0.0527(3) 0.5292(4) 0.35076(12) 0.0253(10) Uani 1 1 d . . .
H13A H -0.0147 0.5755 0.3314 0.030 Uiso 1 1 calc R . .
H13B H -0.1210 0.4865 0.3423 0.030 Uiso 1 1 calc R . .
C14 C -0.1198(3) 0.5219(4) 0.41063(13) 0.0298(11) Uani 1 1 d . . .
H14A H -0.1257 0.4560 0.4095 0.036 Uiso 1 1 calc R . .
H14B H -0.1862 0.5134 0.4072 0.036 Uiso 1 1 calc R . .
C15 C -0.0802(3) 0.5676(4) 0.44647(13) 0.0279(11) Uani 1 1 d . . .
H15A H -0.0822 0.6295 0.4487 0.033 Uiso 1 1 calc R . .
H15B H -0.1220 0.5221 0.4654 0.033 Uiso 1 1 calc R . .
C16 C -0.0787(4) 0.6607(4) 0.37198(14) 0.0309(11) Uani 1 1 d . . .
H16A H -0.1017 0.6808 0.3932 0.037 Uiso 1 1 calc R . .
H16B H -0.1331 0.6326 0.3544 0.037 Uiso 1 1 calc R . .
C17 C 0.0101(4) 0.7504(4) 0.35605(14) 0.0298(11) Uani 1 1 d . . .
H17A H 0.0265 0.7347 0.3324 0.036 Uiso 1 1 calc R . .
H17B H -0.0027 0.8059 0.3535 0.036 Uiso 1 1 calc R . .
C2' C 0.2471(7) 0.5731(7) 0.3174(2) 0.0237(19) Uani 0.50 1 d P C 1
H3'A H 0.1875 0.5792 0.3198 0.028 Uiso 0.50 1 calc PR C 1
H3'B H 0.2542 0.5618 0.2919 0.028 Uiso 0.50 1 calc PR C 1
B1S B 0.0000 1.0000 0.3906(4) 0.050(3) Uani 1 3 d S . .
B2S B -0.3333 0.3333 0.3577(3) 0.043(3) Uani 1 3 d S . .
H25 H 0.140(4) 0.827(4) 0.3784(15) 0.034(16) Uiso 1 1 d . . .
H41 H 0.026(4) 0.538(3) 0.4481(16) 0.041 Uiso 1 1 d D . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O1 Mn1 O1 114.22(6) 5_565 .
O1 Mn1 O1 114.22(6) 5_565 3_665
O1 Mn1 O1 114.22(6) . 3_665
O1 Mn1 O2 81.31(11) 5_565 .
O1 Mn1 O2 73.84(10) . .
O1 Mn1 O2 153.96(11) 3_665 .
O1 Mn1 O2 73.84(10) 5_565 5_565
O1 Mn1 O2 153.95(11) . 5_565
O1 Mn1 O2 81.31(11) 3_665 5_565
O2 Mn1 O2 83.53(11) . 5_565
O1 Mn1 O2 153.95(11) 5_565 3_665
O1 Mn1 O2 81.31(11) . 3_665
O1 Mn1 O2 73.84(10) 3_665 3_665
O2 Mn1 O2 83.53(11) . 3_665
O2 Mn1 O2 83.52(11) 5_565 3_665
O1 Mn1 N1 75.84(8) 5_565 .
O1 Mn1 N1 75.84(8) . .
O1 Mn1 N1 75.84(8) 3_665 .
O2 Mn1 N1 129.73(8) . .
O2 Mn1 N1 129.73(8) 5_565 .
O2 Mn1 N1 129.73(8) 3_665 .
O1 Mn1 Mn2 37.28(7) 5_565 5_565
O1 Mn1 Mn2 147.57(8) . 5_565
O1 Mn1 Mn2 96.02(8) 3_665 5_565
O2 Mn1 Mn2 84.14(8) . 5_565
O2 Mn1 Mn2 36.87(7) 5_565 5_565
O2 Mn1 Mn2 120.10(8) 3_665 5_565
N1 Mn1 Mn2 102.06(2) . 5_565
O1 Mn1 Mn2 96.02(8) 5_565 .
O1 Mn1 Mn2 37.28(7) . .
O1 Mn1 Mn2 147.57(8) 3_665 .
O2 Mn1 Mn2 36.87(7) . .
O2 Mn1 Mn2 120.10(8) 5_565 .
O2 Mn1 Mn2 84.14(8) 3_665 .
N1 Mn1 Mn2 102.05(2) . .
Mn2 Mn1 Mn2 115.758(15) 5_565 .
O1 Mn1 Mn2 147.57(8) 5_565 3_665
O1 Mn1 Mn2 96.02(8) . 3_665
O1 Mn1 Mn2 37.28(7) 3_665 3_665
O2 Mn1 Mn2 120.10(8) . 3_665
O2 Mn1 Mn2 84.14(8) 5_565 3_665
O2 Mn1 Mn2 36.87(7) 3_665 3_665
N1 Mn1 Mn2 102.06(2) . 3_665
Mn2 Mn1 Mn2 115.756(15) 5_565 3_665
Mn2 Mn1 Mn2 115.758(15) . 3_665
O5 Mn2 O4 93.31(13) . .
O5 Mn2 O3 94.50(13) . .
O4 Mn2 O3 89.93(13) . .
O5 Mn2 O7 90.16(13) . .
O4 Mn2 O7 95.83(13) . .
O3 Mn2 O7 172.38(13) . .
O5 Mn2 O2 91.09(13) . .
O4 Mn2 O2 174.96(13) . .
O3 Mn2 O2 92.18(13) . .
O7 Mn2 O2 81.69(13) . .
O5 Mn2 O1 176.63(13) . .
O4 Mn2 O1 90.06(13) . .
O3 Mn2 O1 85.35(13) . .
O7 Mn2 O1 89.64(13) . .
O2 Mn2 O1 85.55(12) . .
O5 Mn2 Mn1 133.71(10) . .
O4 Mn2 Mn1 132.37(10) . .
O3 Mn2 Mn1 92.78(9) . .
O7 Mn2 Mn1 79.65(9) . .
O2 Mn2 Mn1 42.95(8) . .
O1 Mn2 Mn1 42.98(9) . .
O7 Mn3 O9 124.24(12) . .
O7 Mn3 O8 96.04(12) . .
O9 Mn3 O8 112.25(13) . .
O7 Mn3 O1 92.53(11) . 5_565
O9 Mn3 O1 80.88(12) . 5_565
O8 Mn3 O1 155.62(11) . 5_565
O7 Mn3 O3 150.70(11) . 5_565
O9 Mn3 O3 77.74(12) . 5_565
O8 Mn3 O3 91.67(12) . 5_565
O1 Mn3 O3 70.47(11) 5_565 5_565
O7 Mn3 O2 68.24(10) . .
O9 Mn3 O2 156.43(12) . .
O8 Mn3 O2 83.56(11) . .
O1 Mn3 O2 78.50(10) 5_565 .
O3 Mn3 O2 84.69(10) 5_565 .
O7 Mn3 N2 73.20(12) . .
O9 Mn3 N2 70.03(13) . .
O8 Mn3 N2 74.46(13) . .
O1 Mn3 N2 129.92(12) 5_565 .
O3 Mn3 N2 136.01(12) 5_565 .
O2 Mn3 N2 132.86(12) . .
C1 O1 Mn2 119.1(3) . .
C1 O1 Mn1 115.4(2) . .
Mn2 O1 Mn1 99.74(12) . .
C1 O1 Mn3 118.3(2) . 3_665
Mn2 O1 Mn3 100.91(12) . 3_665
Mn1 O1 Mn3 100.04(12) . 3_665
C9 O2 Mn2 119.4(2) . .
C9 O2 Mn1 120.4(2) . .
Mn2 O2 Mn1 100.18(12) . .
C9 O2 Mn3 115.1(2) . .
Mn2 O2 Mn3 99.74(12) . .
Mn1 O2 Mn3 98.06(11) . .
C4 O3 Mn2 117.5(3) . .
C4 O3 Mn3 119.9(3) . 3_665
Mn2 O3 Mn3 103.12(13) . 3_665
C6 O4 Mn2 116.4(3) . .
C7 O5 Mn2 120.4(3) . .
C12 O7 Mn2 119.5(3) . .
C12 O7 Mn3 120.4(3) . .
Mn2 O7 Mn3 105.75(13) . .
C15 O8 Mn3 113.7(3) . .
C17 O9 Mn3 122.2(3) . .
C2' N1 C2' 112.5(4) 5_565 3_665
C2' N1 C2' 112.5(4) 5_565 .
C2' N1 C2' 112.5(4) 3_665 .
C2' N1 C2 142.1(6) 3_665 5_565
C2' N1 C2 71.5(5) . 5_565
C2' N1 C2 71.5(5) 5_565 3_665
C2' N1 C2 142.1(6) . 3_665
C2 N1 C2 110.5(4) 5_565 3_665
C2 N1 C2 110.5(4) 5_565 .
C2 N1 C2 110.5(4) 3_665 .
C2' N1 Mn1 106.2(4) 5_565 .
C2' N1 Mn1 106.2(4) 3_665 .
C2' N1 Mn1 106.2(4) . .
C2 N1 Mn1 108.5(4) 5_565 .
C2 N1 Mn1 108.5(4) 3_665 .
C2 N1 Mn1 108.5(4) . .
C13 N2 C16 110.9(4) . .
C13 N2 C14 113.1(4) . .
C16 N2 C14 110.1(4) . .
C13 N2 Mn3 103.5(3) . .
C16 N2 Mn3 111.0(3) . .
C14 N2 Mn3 108.0(3) . .
O1 C1 C2' 112.3(5) . .
O1 C1 C2 111.2(4) . .
N1 C2 C1 110.7(6) . .
O3 C4 C5 114.3(4) . .
C7 C5 C6 108.7(4) . .
C7 C5 C4 109.4(4) . .
C6 C5 C4 111.0(4) . .
C7 C5 C8 110.1(4) . .
C6 C5 C8 110.3(4) . .
C4 C5 C8 107.3(4) . .
O4 C6 C5 114.0(4) . .
O5 C7 C5 111.2(4) . .
O6 C8 C5 112.4(4) . .
O2 C9 C10 115.5(4) . .
C11 C10 C9 106.2(3) . 5_565
C11 C10 C9 106.2(3) . .
C9 C10 C9 112.5(3) 5_565 .
C11 C10 C9 106.2(3) . 3_665
C9 C10 C9 112.5(3) 5_565 3_665
C9 C10 C9 112.5(3) . 3_665
O10 C11 O10 99.1(7) . 5_565
O10 C11 O10 99.1(7) . 3_665
O10 C11 O10 99.1(7) 5_565 3_665
O10 C11 C10 118.5(5) . .
O10 C11 C10 118.5(5) 5_565 .
O10 C11 C10 118.5(5) 3_665 .
O7 C12 C13 109.3(4) . .
N2 C13 C12 110.8(4) . .
N2 C14 C15 110.2(4) . .
O8 C15 C14 110.6(4) . .
N2 C16 C17 110.7(4) . .
O9 C17 C16 104.7(4) . .
C1 C2' N1 114.6(6) . .
F1S B1S F2S 110.7(6) . .
F1S B1S F2S 110.7(6) . 3_675
F2S B1S F2S 108.2(6) . 3_675
F1S B1S F2S 110.7(6) . 5_465
F2S B1S F2S 108.2(6) . 5_465
F2S B1S F2S 108.2(6) 3_675 5_465
F3S B2S F3S 110.9(5) 5_455 3_565
F3S B2S F3S 110.9(5) 5_455 .
F3S B2S F3S 110.9(5) 3_565 .
F3S B2S F4S 108.0(5) 5_455 .
F3S B2S F4S 108.0(5) 3_565 .
F3S B2S F4S 108.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.216(3) 5_565
Mn1 O1 2.216(3) .
Mn1 O1 2.216(3) 3_665
Mn1 O2 2.218(3) .
Mn1 O2 2.218(3) 5_565
Mn1 O2 2.218(3) 3_665
Mn1 N1 2.297(6) .
Mn1 Mn2 3.2036(8) 5_565
Mn1 Mn2 3.2035(8) .
Mn1 Mn2 3.2035(8) 3_665
Mn2 O5 1.852(3) .
Mn2 O4 1.860(3) .
Mn2 O3 1.878(3) .
Mn2 O7 1.910(3) .
Mn2 O2 1.953(3) .
Mn2 O1 1.969(3) .
Mn3 O7 2.186(3) .
Mn3 O9 2.205(3) .
Mn3 O8 2.219(3) .
Mn3 O1 2.250(3) 5_565
Mn3 O3 2.271(3) 5_565
Mn3 O2 2.314(3) .
Mn3 N2 2.430(4) .
F1S B1S 1.349(15) .
F2S B1S 1.396(6) .
F3S B2S 1.379(5) .
F4S B2S 1.438(14) .
O1 C1 1.441(5) .
O1 Mn3 2.250(3) 3_665
O2 C9 1.441(5) .
O3 C4 1.417(5) .
O3 Mn3 2.271(3) 3_665
O4 C6 1.421(5) .
O5 C7 1.415(5) .
O6 C8 1.423(6) .
O7 C12 1.412(5) .
O8 C15 1.440(5) .
O9 C17 1.421(6) .
O10 C11 1.302(11) .
N1 C2' 1.470(9) 5_565
N1 C2' 1.470(9) 3_665
N1 C2' 1.470(9) .
N1 C2 1.489(8) 5_565
N1 C2 1.489(8) 3_665
N1 C2 1.489(8) .
N2 C13 1.472(6) .
N2 C16 1.474(6) .
N2 C14 1.480(6) .
C1 C2' 1.450(10) .
C1 C2 1.498(9) .
C4 C5 1.534(6) .
C5 C7 1.522(6) .
C5 C6 1.530(6) .
C5 C8 1.540(6) .
C9 C10 1.533(5) .
C10 C11 1.522(10) .
C10 C9 1.533(5) 5_565
C10 C9 1.533(5) 3_665
C11 O10 1.302(11) 5_565
C11 O10 1.302(11) 3_665
C12 C13 1.523(6) .
C14 C15 1.507(7) .
C16 C17 1.522(7) .
B1S F2S 1.396(6) 3_675
B1S F2S 1.396(6) 5_465
B2S F3S 1.379(5) 5_455
B2S F3S 1.379(5) 3_565
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 8 2 ' '
2 -0.029 0.111 0.250 1088 285 ' '
3 0.000 0.000 0.500 8 2 ' '
4 0.010 0.872 0.750 1088 285 ' '
