#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305618.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_4305618
loop_
_publ_author_name
'Miguel Clemente-León'
'Eugenio Coronado'
'Joao C. Dias'
'Alejandra Soriano-Portillo'
'Roger D. Willett'
_publ_section_title
;
Synthesis, Structure, and Magnetic Properties of
[(S)-[PhCH(CH3)N(CH3)3]][Mn(CH3CN)2/3Cr(ox)3].(CH3CN)_(solvate), a 2D
Chiral Magnet Containing a Quaternary Ammonium Chiral Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6458
_journal_page_last               6463
_journal_paper_doi               10.1021/ic800597w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C61 H69 Cr3 Mn3 N8 O36'
_chemical_formula_weight         1811.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   15.966(2)
_cell_length_b                   15.966(2)
_cell_length_c                   9.3600(19)
_cell_measurement_temperature    571(2)
_cell_volume                     2066.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4980
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.7712
_exptl_absorpt_correction_T_min  0.7115
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0049(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0655
_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)+(0.1084P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                3474
_reflns_number_total             4980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800597w-file002.cif
_cod_data_source_block           sqz
_cod_database_code               4305618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
Cr1 Cr 1.00466(10) 0.34206(9) 1.50405(15) 0.0331(3) Uani 1 1 d . . .
Mn1 Mn 1.0000 0.0000 1.53621(19) 0.0338(6) Uani 1 3 d S . .
Mn3 Mn 0.6667 0.3333 1.6732(2) 0.0380(6) Uani 1 3 d S . .
Mn2 Mn 1.3333 0.6667 1.3050(2) 0.0310(5) Uani 1 3 d S . .
O1 O 0.9822(4) 0.2447(4) 1.6497(6) 0.0352(13) Uani 1 1 d . . .
O2 O 1.0306(4) 0.2589(4) 1.3789(5) 0.0338(13) Uani 1 1 d . . .
O3 O 0.9876(5) 0.1077(4) 1.6704(6) 0.0421(15) Uani 1 1 d . . .
O4 O 1.0357(4) 0.1197(4) 1.3915(6) 0.0401(15) Uani 1 1 d . . .
O5 O 1.0427(4) 0.4421(4) 1.3501(6) 0.0365(14) Uani 1 1 d . . .
O6 O 1.1440(4) 0.4202(4) 1.5534(6) 0.0362(14) Uani 1 1 d . . .
O7 O 1.1751(4) 0.5658(4) 1.2561(6) 0.0408(15) Uani 1 1 d . . .
O8 O 1.2811(5) 0.5443(4) 1.4687(5) 0.0373(14) Uani 1 1 d . . .
O9 O 0.9644(4) 0.4118(4) 1.6392(5) 0.0326(13) Uani 1 1 d . . .
O10 O 0.8676(4) 0.2785(4) 1.4474(6) 0.0384(14) Uani 1 1 d . . .
O11 O 0.8302(4) 0.4043(5) 1.7214(6) 0.0429(15) Uani 1 1 d . . .
O12 O 0.7291(5) 0.2700(4) 1.5172(6) 0.0391(14) Uani 1 1 d . . .
C1 C 0.9952(6) 0.1756(6) 1.6028(9) 0.0322(19) Uani 1 1 d . . .
C2 C 1.0230(6) 0.1857(6) 1.4426(9) 0.035(2) Uani 1 1 d . . .
C3 C 1.1319(6) 0.4992(6) 1.3444(8) 0.0290(19) Uani 1 1 d . . .
C4 C 1.1917(7) 0.4884(7) 1.4684(9) 0.037(2) Uani 1 1 d . . .
C5 C 0.8745(7) 0.3788(6) 1.6400(8) 0.033(2) Uani 1 1 d . . .
C6 C 0.8133(7) 0.3006(6) 1.5275(9) 0.037(2) Uani 1 1 d . . .
C11 C 0.7787(8) 0.1669(7) 1.8761(11) 0.055(3) Uani 1 1 d . . .
H11A H 0.7629 0.2173 1.8850 0.083 Uiso 1 1 calc R . .
H11B H 0.7204 0.1051 1.8772 0.083 Uiso 1 1 calc R . .
H11C H 0.8124 0.1745 1.7879 0.083 Uiso 1 1 calc R . .
N11 N 0.8427(6) 0.1728(6) 2.0002(7) 0.0447(19) Uani 1 1 d . . .
C12 C 0.7893(8) 0.1693(8) 2.1321(11) 0.064(3) Uani 1 1 d . . .
H12A H 0.7909 0.2298 2.1441 0.096 Uiso 1 1 calc R . .
H12B H 0.8190 0.1578 2.2131 0.096 Uiso 1 1 calc R . .
H12C H 0.7233 0.1180 2.1243 0.096 Uiso 1 1 calc R . .
C13 C 0.9367(7) 0.2653(7) 1.9979(12) 0.063(3) Uani 1 1 d . . .
H13A H 0.9250 0.3186 1.9931 0.095 Uiso 1 1 calc R . .
H13B H 0.9734 0.2664 1.9159 0.095 Uiso 1 1 calc R . .
H13C H 0.9724 0.2704 2.0832 0.095 Uiso 1 1 calc R . .
C14 C 0.8654(7) 0.0867(7) 1.9856(11) 0.048(2) Uani 1 1 d . . .
H14A H 0.8930 0.0910 1.8905 0.058 Uiso 1 1 calc R . .
C15 C 0.9326(10) 0.0950(11) 2.085(2) 0.147(8) Uani 1 1 d . . .
H15A H 0.9692 0.1609 2.1167 0.221 Uiso 1 1 calc R . .
H15B H 0.9754 0.0762 2.0424 0.221 Uiso 1 1 calc R . .
H15C H 0.9001 0.0538 2.1649 0.221 Uiso 1 1 calc R . .
C16 C 0.7717(7) -0.0119(7) 1.9966(9) 0.041(2) Uani 1 1 d . . .
C17 C 0.7296(8) -0.0550(7) 2.1173(11) 0.058(3) Uani 1 1 d . . .
H17A H 0.7574 -0.0242 2.2030 0.069 Uiso 1 1 calc R . .
C18 C 0.6423(8) -0.1477(8) 2.1218(12) 0.063(3) Uani 1 1 d . . .
H18A H 0.6111 -0.1731 2.2081 0.075 Uiso 1 1 calc R . .
C19 C 0.6062(9) -0.1977(8) 1.9980(15) 0.070(3) Uani 1 1 d . . .
H19A H 0.5542 -0.2607 2.0001 0.084 Uiso 1 1 calc R . .
C20 C 0.6482(8) -0.1533(8) 1.8661(13) 0.065(3) Uani 1 1 d . . .
H20A H 0.6222 -0.1861 1.7809 0.078 Uiso 1 1 calc R . .
C21 C 0.7261(9) -0.0631(9) 1.8636(11) 0.062(3) Uani 1 1 d . . .
H21A H 0.7512 -0.0332 1.7763 0.074 Uiso 1 1 calc R . .
N21 N 0.7902(9) 0.0431(8) 0.4962(12) 0.078(3) Uani 1 1 d . . .
C22 C 0.7159(9) 0.0240(8) 0.4887(12) 0.059(3) Uani 1 1 d . . .
C23 C 0.6115(10) -0.0053(13) 0.494(3) 0.135(7) Uani 1 1 d . . .
H23C H 0.5930 -0.0043 0.5916 0.162 Uiso 1 1 calc R . .
H23A H 0.5735 -0.0694 0.4564 0.162 Uiso 1 1 calc R . .
H23B H 0.6008 0.0390 0.4386 0.162 Uiso 1 1 calc R . .
N31 N 1.3333 0.6667 1.0582(11) 0.0324(16) Uani 1 3 d SD . .
C32 C 1.3333 0.6667 0.9500(14) 0.089(5) Uani 1 3 d SD . .
C33 C 1.3333 0.6667 0.7828(16) 0.104(6) Uani 1 3 d SD . .
H33A H 1.3058 0.6015 0.7486 0.157 Uiso 0.34 1 calc PR . .
H33B H 1.3985 0.7043 0.7486 0.157 Uiso 0.33 1 calc PR . .
H33C H 1.2957 0.6942 0.7486 0.157 Uiso 0.33 1 calc PR . .
N41 N 0.6667 0.3333 1.9285(12) 0.0324(16) Uani 1 3 d SD . .
C42 C 0.6667 0.3333 2.0399(14) 0.089(5) Uani 1 3 d SD . .
C43 C 0.6667 0.3333 2.2113(16) 0.104(6) Uani 1 3 d SD . .
H43A H 0.6456 0.3765 2.2455 0.157 Uiso 0.34 1 calc PR . .
H43B H 0.7309 0.3544 2.2455 0.157 Uiso 0.33 1 calc PR . .
H43C H 0.6235 0.2691 2.2455 0.157 Uiso 0.33 1 calc PR . .
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'
Cr Cr 0.3209 0.6236 '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
O1 Cr1 O2 84.0(2) . . ?
O1 Cr1 O10 93.6(2) . . ?
O2 Cr1 O10 92.7(2) . . ?
O1 Cr1 O6 92.3(2) . . ?
O2 Cr1 O6 90.8(2) . . ?
O10 Cr1 O6 173.4(2) . . ?
O1 Cr1 O9 91.1(2) . . ?
O2 Cr1 O9 173.1(3) . . ?
O10 Cr1 O9 82.7(2) . . ?
O6 Cr1 O9 94.3(2) . . ?
O1 Cr1 O5 173.1(3) . . ?
O2 Cr1 O5 91.6(2) . . ?
O10 Cr1 O5 91.9(2) . . ?
O6 Cr1 O5 82.5(2) . . ?
O9 Cr1 O5 93.7(2) . . ?
O4 Mn1 O4 85.3(2) 2_645 3_765 ?
O4 Mn1 O4 85.3(2) 2_645 . ?
O4 Mn1 O4 85.3(2) 3_765 . ?
O4 Mn1 O3 149.7(2) 2_645 3_765 ?
O4 Mn1 O3 75.9(2) 3_765 3_765 ?
O4 Mn1 O3 116.1(2) . 3_765 ?
O4 Mn1 O3 116.1(2) 2_645 . ?
O4 Mn1 O3 149.7(2) 3_765 . ?
O4 Mn1 O3 75.9(2) . . ?
O3 Mn1 O3 91.1(2) 3_765 . ?
O4 Mn1 O3 75.9(2) 2_645 2_645 ?
O4 Mn1 O3 116.1(2) 3_765 2_645 ?
O4 Mn1 O3 149.7(2) . 2_645 ?
O3 Mn1 O3 91.1(2) 3_765 2_645 ?
O3 Mn1 O3 91.1(2) . 2_645 ?
O12 Mn3 O12 83.1(2) . 3_665 ?
O12 Mn3 O12 83.1(2) . 2_655 ?
O12 Mn3 O12 83.1(2) 3_665 2_655 ?
O12 Mn3 O11 72.8(2) . . ?
O12 Mn3 O11 151.0(2) 3_665 . ?
O12 Mn3 O11 78.3(2) 2_655 . ?
O12 Mn3 O11 78.3(2) . 3_665 ?
O12 Mn3 O11 72.8(2) 3_665 3_665 ?
O12 Mn3 O11 151.0(2) 2_655 3_665 ?
O11 Mn3 O11 116.29(10) . 3_665 ?
O12 Mn3 O11 151.0(2) . 2_655 ?
O12 Mn3 O11 78.3(2) 3_665 2_655 ?
O12 Mn3 O11 72.8(2) 2_655 2_655 ?
O11 Mn3 O11 116.29(10) . 2_655 ?
O11 Mn3 O11 116.29(10) 3_665 2_655 ?
O12 Mn3 N41 130.02(15) . . ?
O12 Mn3 N41 130.02(15) 3_665 . ?
O12 Mn3 N41 130.02(15) 2_655 . ?
O11 Mn3 N41 78.76(15) . . ?
O11 Mn3 N41 78.76(15) 3_665 . ?
O11 Mn3 N41 78.76(15) 2_655 . ?
O7 Mn2 O7 116.02(9) 3_775 . ?
O7 Mn2 O7 116.02(10) 3_775 2_755 ?
O7 Mn2 O7 116.02(9) . 2_755 ?
O7 Mn2 O8 74.2(2) 3_775 3_775 ?
O7 Mn2 O8 79.5(2) . 3_775 ?
O7 Mn2 O8 149.4(2) 2_755 3_775 ?
O7 Mn2 O8 79.5(2) 3_775 2_755 ?
O7 Mn2 O8 149.4(2) . 2_755 ?
O7 Mn2 O8 74.2(2) 2_755 2_755 ?
O8 Mn2 O8 80.0(2) 3_775 2_755 ?
O7 Mn2 O8 149.4(2) 3_775 . ?
O7 Mn2 O8 74.2(2) . . ?
O7 Mn2 O8 79.5(2) 2_755 . ?
O8 Mn2 O8 80.0(2) 3_775 . ?
O8 Mn2 O8 80.0(2) 2_755 . ?
O7 Mn2 N31 78.34(14) 3_775 . ?
O7 Mn2 N31 78.34(14) . . ?
O7 Mn2 N31 78.34(14) 2_755 . ?
O8 Mn2 N31 132.07(14) 3_775 . ?
O8 Mn2 N31 132.07(15) 2_755 . ?
O8 Mn2 N31 132.07(14) . . ?
C1 O1 Cr1 113.3(5) . . ?
C2 O2 Cr1 112.9(5) . . ?
C1 O3 Mn1 113.0(5) . . ?
C2 O4 Mn1 114.7(5) . . ?
C3 O5 Cr1 113.1(5) . . ?
C4 O6 Cr1 113.7(5) . . ?
C3 O7 Mn2 114.7(5) . . ?
C4 O8 Mn2 114.0(6) . . ?
C5 O9 Cr1 112.9(5) . . ?
C6 O10 Cr1 114.7(6) . . ?
C5 O11 Mn3 114.2(5) . . ?
C6 O12 Mn3 115.1(6) . . ?
O3 C1 O1 126.8(8) . . ?
O3 C1 C2 119.8(7) . . ?
O1 C1 C2 113.5(7) . . ?
O2 C2 O4 127.8(8) . . ?
O2 C2 C1 116.3(7) . . ?
O4 C2 C1 115.9(7) . . ?
O7 C3 O5 126.3(8) . . ?
O7 C3 C4 118.5(7) . . ?
O5 C3 C4 115.0(7) . . ?
O8 C4 O6 126.9(8) . . ?
O8 C4 C3 117.7(8) . . ?
O6 C4 C3 115.3(8) . . ?
O11 C5 O9 125.8(8) . . ?
O11 C5 C6 116.7(8) . . ?
O9 C5 C6 117.5(7) . . ?
O12 C6 O10 127.3(9) . . ?
O12 C6 C5 121.2(7) . . ?
O10 C6 C5 111.5(8) . . ?
N11 C11 H11A 109.5 . . ?
N11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N11 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N11 C13 108.9(8) . . ?
C12 N11 C11 106.1(8) . . ?
C13 N11 C11 111.3(8) . . ?
C12 N11 C14 114.4(8) . . ?
C13 N11 C14 107.7(7) . . ?
C11 N11 C14 108.5(7) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 111.5(10) . . ?
C15 C14 N11 111.2(10) . . ?
C16 C14 N11 110.7(7) . . ?
C15 C14 H14A 107.8 . . ?
C16 C14 H14A 107.8 . . ?
N11 C14 H14A 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.0(10) . . ?
C17 C16 C14 124.9(9) . . ?
C21 C16 C14 118.1(9) . . ?
C16 C17 C18 122.8(10) . . ?
C16 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
C19 C18 C17 119.2(10) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 119.5(10) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.1(10) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C16 121.0(10) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
N21 C22 C23 174.1(15) . . ?
C22 C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C32 N31 Mn2 180.000(7) . . ?
N31 C32 C33 180.000(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 N41 Mn3 180.000(12) . . ?
N41 C42 C43 180.00(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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
Cr1 O1 1.961(6) . ?
Cr1 O2 1.963(5) . ?
Cr1 O10 1.969(6) . ?
Cr1 O6 1.986(6) . ?
Cr1 O9 1.992(5) . ?
Cr1 O5 2.006(6) . ?
Mn1 O4 2.172(6) 2_645 ?
Mn1 O4 2.172(6) 3_765 ?
Mn1 O4 2.172(6) . ?
Mn1 O3 2.217(6) 3_765 ?
Mn1 O3 2.217(6) . ?
Mn1 O3 2.217(6) 2_645 ?
Mn3 O12 2.272(6) . ?
Mn3 O12 2.272(6) 3_665 ?
Mn3 O12 2.272(6) 2_655 ?
Mn3 O11 2.312(6) . ?
Mn3 O11 2.312(6) 3_665 ?
Mn3 O11 2.312(6) 2_655 ?
Mn3 N41 2.390(11) . ?
Mn2 O7 2.262(6) 3_775 ?
Mn2 O7 2.262(6) . ?
Mn2 O7 2.262(6) 2_755 ?
Mn2 O8 2.288(6) 3_775 ?
Mn2 O8 2.288(6) 2_755 ?
Mn2 O8 2.288(6) . ?
Mn2 N31 2.309(11) . ?
O1 C1 1.297(10) . ?
O2 C2 1.263(10) . ?
O3 C1 1.208(10) . ?
O4 C2 1.264(10) . ?
O5 C3 1.250(10) . ?
O6 C4 1.253(11) . ?
O7 C3 1.248(10) . ?
O8 C4 1.249(10) . ?
O9 C5 1.258(10) . ?
O10 C6 1.321(10) . ?
O11 C5 1.239(10) . ?
O12 C6 1.182(11) . ?
C1 C2 1.549(12) . ?
C3 C4 1.566(12) . ?
C5 C6 1.550(12) . ?
C11 N11 1.518(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N11 C12 1.486(12) . ?
N11 C13 1.489(13) . ?
N11 C14 1.592(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.375(17) . ?
C14 C16 1.539(14) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.319(14) . ?
C16 C21 1.468(14) . ?
C17 C18 1.439(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.361(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.415(17) . ?
C19 H19A 0.9300 . ?
C20 C21 1.353(16) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
N21 C22 1.070(13) . ?
C22 C23 1.490(18) . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
N31 C32 1.013(9) . ?
C32 C33 1.565(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N41 C42 1.042(9) . ?
C42 C43 1.604(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
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 0.012 0.525 -0.011 71.7 48.7
2 0.475 0.487 -0.011 71.7 48.7
3 0.513 0.988 -0.011 71.5 48.5
