#------------------------------------------------------------------------------
#$Date: 2017-04-06 05:58:14 +0300 (Thu, 06 Apr 2017) $
#$Revision: 195229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/26/7042649.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_7042649
loop_
_publ_author_name
'Escuer, Albert'
'Mayans, Julia'
'Font-Bardia, Merce'
'Górecki, Marcin'
'Di Bari, Lorenzo'
_publ_section_title
;
 Syntheses, structures, chiroptical and magnetic properties of chiral
 clusters built from Schiff bases: a novel [MnIIMnIII6NaI2] core
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00811B
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C96 H90 Cl6 Mn7 N6 Na2 O20, 3(C2 H3 N), 3(C H4 O)'
_chemical_formula_sum            'C105 H111 Cl6 Mn7 N9 Na2 O23'
_chemical_formula_weight         2510.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.6260(7)
_cell_length_b                   19.6260(7)
_cell_length_c                   28.7679(9)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.78
_cell_volume                     9596.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.075
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       prism
_exptl_crystal_F_000             3861
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.608
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details
;
 Flack x determined using 3680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0924P)²+54.3860P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                8441
_reflns_number_total             9754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00811b2.cif
_cod_data_source_block           mo_06ub10_0m_a_sq_d
_cod_original_cell_volume        9596.3(7)
_cod_database_code               7042649
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.76216(6) 0.33310(7) 0.60744(3) 0.0130(2) Uani 1 1 d . . .
Mn2 Mn 0.75216(6) 0.43593(6) 0.39219(3) 0.0129(2) Uani 1 1 d . . .
Mn3 Mn 0.6667 0.3333 0.50048(7) 0.0103(3) Uani 1 3 d S T P
Na1 Na 0.6667 0.3333 0.70672(19) 0.0181(11) Uani 1 3 d S T P
Na2 Na 0.6667 0.3333 0.29197(18) 0.0175(11) Uani 1 3 d S T P
Cl2 Cl 0.83661(11) 0.36477(11) 0.39149(6) 0.0188(4) Uani 1 1 d . . .
Cl1 Cl 0.67035(11) 0.18119(10) 0.60949(6) 0.0179(4) Uani 1 1 d . . .
O1 O 0.7619(3) 0.3333(3) 0.5416(2) 0.0139(11) Uani 1 1 d . . .
O2 O 0.7782(3) 0.3401(3) 0.67292(19) 0.0162(11) Uani 1 1 d . . .
O3 O 0.7852(3) 0.3963(4) 0.75657(19) 0.0228(12) Uani 1 1 d . . .
O4 O 0.7530(3) 0.4311(3) 0.45770(19) 0.0126(11) Uani 1 1 d . . .
O5 O 0.7577(3) 0.4513(3) 0.32639(19) 0.0182(12) Uani 1 1 d . . .
O6 O 0.7105(4) 0.4460(4) 0.2408(2) 0.0264(13) Uani 1 1 d . . .
O7 O 0.6667 0.3333 0.6120(3) 0.0119(17) Uani 1 3 d S T P
O8 O 0.6667 0.3333 0.3851(3) 0.0130(18) Uani 1 3 d S T P
N1 N 0.8567(4) 0.3225(4) 0.5999(2) 0.0150(12) Uani 1 1 d . . .
N2 N 0.8401(4) 0.5447(4) 0.4017(2) 0.0148(12) Uani 1 1 d . . .
C1 C 0.8287(4) 0.3331(5) 0.5218(3) 0.0152(15) Uani 1 1 d . . .
H1A H 0.8728 0.3878 0.5186 0.018 Uiso 1 1 calc R U .
H1B H 0.8154 0.3088 0.4906 0.018 Uiso 1 1 calc R U .
C2 C 0.8525(4) 0.2866(5) 0.5536(2) 0.0166(15) Uani 1 1 d . . .
H2 H 0.8074 0.2314 0.5546 0.020 Uiso 1 1 calc R U .
C3 C 0.9250(5) 0.2823(6) 0.5402(3) 0.0236(17) Uani 1 1 d . . .
C4 C 0.9850(5) 0.3378(6) 0.5117(3) 0.0284(19) Uani 1 1 d . . .
H4 H 0.9820 0.3815 0.5002 0.034 Uiso 1 1 calc R U .
C5 C 1.0479(6) 0.3291(7) 0.5006(4) 0.045(3) Uani 1 1 d . . .
H5 H 1.0874 0.3661 0.4804 0.054 Uiso 1 1 calc R U .
C6 C 1.0553(7) 0.2671(8) 0.5183(4) 0.051(3) Uani 1 1 d . . .
H6 H 1.1001 0.2626 0.5110 0.062 Uiso 1 1 calc R U .
C7 C 0.9966(7) 0.2121(8) 0.5466(4) 0.047(3) Uani 1 1 d . . .
H7 H 1.0013 0.1695 0.5585 0.057 Uiso 1 1 calc R U .
C8 C 0.9315(6) 0.2180(6) 0.5577(3) 0.031(2) Uani 1 1 d . . .
H8 H 0.8914 0.1795 0.5770 0.037 Uiso 1 1 calc R U .
C9 C 0.9124(4) 0.3418(4) 0.6292(3) 0.0173(15) Uani 1 1 d . . .
H9 H 0.9556 0.3357 0.6203 0.021 Uiso 1 1 calc R U .
C10 C 0.9139(4) 0.3723(4) 0.6749(3) 0.0162(15) Uani 1 1 d . . .
C11 C 0.9840(5) 0.4022(5) 0.7010(3) 0.0210(16) Uani 1 1 d . . .
H11 H 1.0291 0.4041 0.6876 0.025 Uiso 1 1 calc R U .
C12 C 0.9873(5) 0.4284(5) 0.7454(3) 0.0229(17) Uani 1 1 d . . .
H12 H 1.0343 0.4470 0.7630 0.028 Uiso 1 1 calc R U .
C13 C 0.9220(5) 0.4280(5) 0.7650(3) 0.0210(17) Uani 1 1 d . . .
H13 H 0.9250 0.4473 0.7957 0.025 Uiso 1 1 calc R U .
C14 C 0.8532(5) 0.3997(5) 0.7399(3) 0.0183(16) Uani 1 1 d . . .
C15 C 0.8466(4) 0.3697(4) 0.6944(2) 0.0152(14) Uani 1 1 d . . .
C16 C 0.7908(6) 0.4331(7) 0.8004(3) 0.034(2) Uani 1 1 d . . .
H16A H 0.8364 0.4865 0.8002 0.051 Uiso 1 1 calc R U .
H16B H 0.7970 0.4024 0.8252 0.051 Uiso 1 1 calc R U .
H16C H 0.7429 0.4357 0.8059 0.051 Uiso 1 1 calc R U .
C17 C 0.8292(4) 0.4840(4) 0.4759(3) 0.0157(15) Uani 1 1 d . . .
H17A H 0.8646 0.4624 0.4707 0.019 Uiso 1 1 calc R U .
H17B H 0.8256 0.4904 0.5098 0.019 Uiso 1 1 calc R U .
C18 C 0.8627(4) 0.5639(4) 0.4518(2) 0.0167(14) Uani 1 1 d . . .
H18 H 0.8356 0.5916 0.4646 0.020 Uiso 1 1 calc R U .
C19 C 0.9499(6) 0.6148(6) 0.4600(4) 0.0425(11) Uani 1 1 d . . .
C20 C 0.9761(6) 0.6754(6) 0.4928(4) 0.0425(11) Uani 1 1 d . . .
H20 H 0.9396 0.6861 0.5081 0.051 Uiso 1 1 calc R U .
C21 C 1.0568(6) 0.7201(6) 0.5030(4) 0.0425(11) Uani 1 1 d . . .
H21 H 1.0749 0.7602 0.5260 0.051 Uiso 1 1 calc R U .
C22 C 1.1092(6) 0.7058(6) 0.4797(4) 0.0425(11) Uani 1 1 d . . .
H22 H 1.1640 0.7375 0.4857 0.051 Uiso 1 1 calc R U .
C23 C 1.0835(6) 0.6469(6) 0.4483(4) 0.0425(11) Uani 1 1 d . . .
H23 H 1.1206 0.6369 0.4331 0.051 Uiso 1 1 calc R U .
C24 C 1.0040(6) 0.6005(6) 0.4377(4) 0.0425(11) Uani 1 1 d . . .
H24 H 0.9870 0.5594 0.4154 0.051 Uiso 1 1 calc R U .
C25 C 0.8722(5) 0.5990(5) 0.3707(3) 0.0202(16) Uani 1 1 d . . .
H25 H 0.9139 0.6487 0.3805 0.024 Uiso 1 1 calc R U .
C26 C 0.8501(5) 0.5904(5) 0.3223(3) 0.0203(16) Uani 1 1 d . . .
C27 C 0.8861(6) 0.6576(5) 0.2936(3) 0.030(2) Uani 1 1 d . . .
H27 H 0.9253 0.7061 0.3065 0.036 Uiso 1 1 calc R U .
C28 C 0.8667(6) 0.6552(5) 0.2484(3) 0.031(2) Uani 1 1 d . . .
H28 H 0.8935 0.7009 0.2296 0.037 Uiso 1 1 calc R U .
C29 C 0.8075(6) 0.5859(5) 0.2295(3) 0.0270(19) Uani 1 1 d . . .
H29 H 0.7921 0.5848 0.1981 0.032 Uiso 1 1 calc R U .
C30 C 0.7704(5) 0.5177(5) 0.2563(3) 0.0218(17) Uani 1 1 d . . .
C31 C 0.7922(5) 0.5181(5) 0.3037(3) 0.0183(16) Uani 1 1 d . . .
C32 C 0.6760(7) 0.4476(6) 0.1964(3) 0.038(2) Uani 1 1 d . . .
H32A H 0.7152 0.4616 0.1717 0.057 Uiso 1 1 calc R U .
H32B H 0.6589 0.4868 0.1976 0.057 Uiso 1 1 calc R U .
H32C H 0.6306 0.3956 0.1900 0.057 Uiso 1 1 calc R U .
O1W O 0.7955(9) 0.1627(9) 0.6742(5) 0.0391(17) Uani 0.5 1 d D . P
H1WO H 0.8432 0.1761 0.6770 0.047 Uiso 0.5 1 calc R U P
C1W C 0.7643(13) 0.1692(14) 0.7197(6) 0.0391(17) Uani 0.5 1 d D . P
H1WA H 0.7342 0.1963 0.7158 0.059 Uiso 0.5 1 calc R U P
H1WB H 0.8081 0.1992 0.7412 0.059 Uiso 0.5 1 calc R U P
H1WC H 0.7300 0.1165 0.7324 0.059 Uiso 0.5 1 calc R U P
C2W C 0.5600(13) 0.4870(14) 0.2780(7) 0.0391(17) Uani 0.5 1 d . . P
H2WA H 0.5177 0.4411 0.2623 0.059 Uiso 0.5 1 calc R U P
H2WB H 0.6041 0.4780 0.2840 0.059 Uiso 0.5 1 calc R U P
H2WC H 0.5779 0.5336 0.2583 0.059 Uiso 0.5 1 calc R U P
O2W O 0.5313(9) 0.4994(9) 0.3215(5) 0.0391(17) Uani 0.5 1 d . . P
H2WO H 0.5681 0.5187 0.3409 0.047 Uiso 0.5 1 calc R U P
N1W N 0.8141(16) 0.4897(16) 0.9058(7) 0.084(4) Uani 0.5 1 d D . P
C3W C 0.9164(19) 0.5927(18) 0.9735(9) 0.084(4) Uani 0.5 1 d D . P
H3WA H 0.8931 0.6225 0.9865 0.127 Uiso 0.5 1 calc R U P
H3WB H 0.9666 0.6289 0.9586 0.127 Uiso 0.5 1 calc R U P
H3WC H 0.9254 0.5641 0.9985 0.127 Uiso 0.5 1 calc R U P
C4W C 0.8594(19) 0.5329(18) 0.9368(9) 0.084(4) Uani 0.5 1 d D . P
C6W C 0.980(3) 0.201(2) 0.6739(6) 0.084(4) Uani 0.5 1 d D . P
H6WA H 1.0224 0.2061 0.6534 0.101 Uiso 0.5 1 calc R U P
H6WB H 0.9767 0.2493 0.6718 0.101 Uiso 0.5 1 calc R U P
H6WC H 0.9302 0.1560 0.6644 0.101 Uiso 0.5 1 calc R U P
C5W C 0.999(3) 0.190(2) 0.7249(6) 0.084(4) Uani 0.5 1 d D . P
N2W N 1.008(2) 0.1834(19) 0.7670(6) 0.084(4) Uani 0.5 1 d D . P
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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 '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
O7 Mn1 O1 93.9(3) . .
O7 Mn1 O2 93.4(3) . .
O1 Mn1 O2 171.9(2) . .
O7 Mn1 N1 174.4(2) . .
O1 Mn1 N1 83.9(2) . .
O2 Mn1 N1 89.2(2) . .
O7 Mn1 Cl1 83.18(6) . .
O1 Mn1 Cl1 91.37(17) . .
O2 Mn1 Cl1 93.15(17) . .
N1 Mn1 Cl1 91.72(19) . .
O7 Mn1 Cl1 80.83(5) . 2_655
O1 Mn1 Cl1 91.14(17) . 2_655
O2 Mn1 Cl1 86.38(17) . 2_655
N1 Mn1 Cl1 104.32(19) . 2_655
Cl1 Mn1 Cl1 163.94(7) . 2_655
O7 Mn1 Na1 52.7(3) . .
O1 Mn1 Na1 146.52(16) . .
O2 Mn1 Na1 40.85(17) . .
N1 Mn1 Na1 129.43(18) . .
Cl1 Mn1 Na1 85.21(5) . .
Cl1 Mn1 Na1 83.96(5) 2_655 .
O8 Mn2 O4 94.6(3) . .
O8 Mn2 O5 90.6(3) . .
O4 Mn2 O5 174.6(2) . .
O8 Mn2 N2 177.8(3) . .
O4 Mn2 N2 83.8(2) . .
O5 Mn2 N2 91.0(2) . .
O8 Mn2 Cl2 83.87(6) . .
O4 Mn2 Cl2 87.57(17) . .
O5 Mn2 Cl2 94.25(18) . .
N2 Mn2 Cl2 97.56(19) . .
O8 Mn2 Cl2 81.93(5) . 2_655
O4 Mn2 Cl2 92.88(17) . 2_655
O5 Mn2 Cl2 86.60(18) . 2_655
N2 Mn2 Cl2 96.62(19) . 2_655
Cl2 Mn2 Cl2 165.78(6) . 2_655
O8 Mn2 Mn2 30.58(5) . 2_655
O4 Mn2 Mn2 89.95(15) . 2_655
O5 Mn2 Mn2 93.94(17) . 2_655
N2 Mn2 Mn2 147.66(19) . 2_655
Cl2 Mn2 Mn2 113.88(6) . 2_655
Cl2 Mn2 Mn2 51.93(5) 2_655 2_655
O8 Mn2 Mn2 30.58(5) . 3_665
O4 Mn2 Mn2 87.24(15) . 3_665
O5 Mn2 Mn2 97.94(17) . 3_665
N2 Mn2 Mn2 150.46(19) . 3_665
Cl2 Mn2 Mn2 53.88(6) . 3_665
Cl2 Mn2 Mn2 111.93(5) 2_655 3_665
Mn2 Mn2 Mn2 60.001(1) 2_655 3_665
O8 Mn2 Na2 50.8(3) . .
O4 Mn2 Na2 145.34(16) . .
O5 Mn2 Na2 39.99(18) . .
N2 Mn2 Na2 130.86(18) . .
Cl2 Mn2 Na2 86.31(5) . .
Cl2 Mn2 Na2 85.26(5) 2_655 .
Mn2 Mn2 Na2 61.91(4) 2_655 .
Mn2 Mn2 Na2 61.91(4) 3_665 .
O4 Mn3 O4 91.6(2) 3_665 2_655
O4 Mn3 O4 91.6(2) 3_665 .
O4 Mn3 O4 91.6(2) 2_655 .
O4 Mn3 O1 83.52(18) 3_665 .
O4 Mn3 O1 174.5(2) 2_655 .
O4 Mn3 O1 90.98(19) . .
O4 Mn3 O1 90.98(19) 3_665 3_665
O4 Mn3 O1 83.52(19) 2_655 3_665
O4 Mn3 O1 174.5(2) . 3_665
O1 Mn3 O1 94.1(2) . 3_665
O4 Mn3 O1 174.6(2) 3_665 2_655
O4 Mn3 O1 90.98(19) 2_655 2_655
O4 Mn3 O1 83.52(18) . 2_655
O1 Mn3 O1 94.1(2) . 2_655
O1 Mn3 O1 94.1(2) 3_665 2_655
O2 Na1 O2 103.9(2) . 3_665
O2 Na1 O2 103.9(2) . 2_655
O2 Na1 O2 103.9(2) 3_665 2_655
O2 Na1 O3 151.2(2) . 2_655
O2 Na1 O3 104.7(2) 3_665 2_655
O2 Na1 O3 66.00(19) 2_655 2_655
O2 Na1 O3 65.99(19) . .
O2 Na1 O3 151.2(2) 3_665 .
O2 Na1 O3 104.7(2) 2_655 .
O3 Na1 O3 89.8(2) 2_655 .
O2 Na1 O3 104.7(2) . 3_665
O2 Na1 O3 66.00(19) 3_665 3_665
O2 Na1 O3 151.2(2) 2_655 3_665
O3 Na1 O3 89.8(2) 2_655 3_665
O3 Na1 O3 89.8(2) . 3_665
O2 Na1 O7 65.41(18) . .
O2 Na1 O7 65.41(18) 3_665 .
O2 Na1 O7 65.41(18) 2_655 .
O3 Na1 O7 125.43(17) 2_655 .
O3 Na1 O7 125.43(17) . .
O3 Na1 O7 125.43(17) 3_665 .
O2 Na1 Mn1 82.95(19) . 2_655
O2 Na1 Mn1 85.7(2) 3_665 2_655
O2 Na1 Mn1 32.19(15) 2_655 2_655
O3 Na1 Mn1 96.08(14) 2_655 2_655
O3 Na1 Mn1 117.86(16) . 2_655
O3 Na1 Mn1 151.68(18) 3_665 2_655
O7 Na1 Mn1 33.30(5) . 2_655
O2 Na1 Mn1 85.7(2) . 3_665
O2 Na1 Mn1 32.19(15) 3_665 3_665
O2 Na1 Mn1 82.95(19) 2_655 3_665
O3 Na1 Mn1 117.86(15) 2_655 3_665
O3 Na1 Mn1 151.68(18) . 3_665
O3 Na1 Mn1 96.08(14) 3_665 3_665
O7 Na1 Mn1 33.31(5) . 3_665
Mn1 Na1 Mn1 56.79(9) 2_655 3_665
O2 Na1 Mn1 32.19(15) . .
O2 Na1 Mn1 82.95(19) 3_665 .
O2 Na1 Mn1 85.7(2) 2_655 .
O3 Na1 Mn1 151.68(18) 2_655 .
O3 Na1 Mn1 96.08(14) . .
O3 Na1 Mn1 117.86(15) 3_665 .
O7 Na1 Mn1 33.31(5) . .
Mn1 Na1 Mn1 56.79(9) 2_655 .
Mn1 Na1 Mn1 56.79(9) 3_665 .
O5 Na2 O5 103.1(2) 3_665 2_655
O5 Na2 O5 103.1(2) 3_665 .
O5 Na2 O5 103.1(2) 2_655 .
O5 Na2 O6 66.7(2) 3_665 3_665
O5 Na2 O6 147.8(2) 2_655 3_665
O5 Na2 O6 108.9(2) . 3_665
O5 Na2 O6 147.8(2) 3_665 .
O5 Na2 O6 108.9(2) 2_655 .
O5 Na2 O6 66.7(2) . .
O6 Na2 O6 87.1(3) 3_665 .
O5 Na2 O6 108.9(2) 3_665 2_655
O5 Na2 O6 66.7(2) 2_655 2_655
O5 Na2 O6 147.8(2) . 2_655
O6 Na2 O6 87.1(3) 3_665 2_655
O6 Na2 O6 87.1(3) . 2_655
O5 Na2 O8 64.77(18) 3_665 .
O5 Na2 O8 64.77(18) 2_655 .
O5 Na2 O8 64.76(18) . .
O6 Na2 O8 127.30(17) 3_665 .
O6 Na2 O8 127.30(17) . .
O6 Na2 O8 127.30(17) 2_655 .
O5 Na2 Mn2 82.00(19) 3_665 .
O5 Na2 Mn2 85.1(2) 2_655 .
O5 Na2 Mn2 31.93(16) . .
O6 Na2 Mn2 121.40(17) 3_665 .
O6 Na2 Mn2 97.35(15) . .
O6 Na2 Mn2 151.26(17) 2_655 .
O8 Na2 Mn2 32.94(5) . .
O5 Na2 Mn2 31.93(16) 3_665 3_665
O5 Na2 Mn2 82.00(19) 2_655 3_665
O5 Na2 Mn2 85.1(2) . 3_665
O6 Na2 Mn2 97.35(15) 3_665 3_665
O6 Na2 Mn2 151.26(17) . 3_665
O6 Na2 Mn2 121.40(17) 2_655 3_665
O8 Na2 Mn2 32.94(5) . 3_665
Mn2 Na2 Mn2 56.19(8) . 3_665
O5 Na2 Mn2 85.1(2) 3_665 2_655
O5 Na2 Mn2 31.93(16) 2_655 2_655
O5 Na2 Mn2 82.00(19) . 2_655
O6 Na2 Mn2 151.26(17) 3_665 2_655
O6 Na2 Mn2 121.40(17) . 2_655
O6 Na2 Mn2 97.35(15) 2_655 2_655
O8 Na2 Mn2 32.94(5) . 2_655
Mn2 Na2 Mn2 56.19(8) . 2_655
Mn2 Na2 Mn2 56.19(8) 3_665 2_655
Mn2 Cl2 Mn2 74.19(6) . 3_665
Mn1 Cl1 Mn1 75.84(6) . 3_665
C1 O1 Mn1 113.3(4) . .
C1 O1 Mn3 124.2(5) . .
Mn1 O1 Mn3 122.5(3) . .
C15 O2 Mn1 126.2(5) . .
C15 O2 Na1 123.2(5) . .
Mn1 O2 Na1 107.0(3) . .
C14 O3 C16 116.8(7) . .
C14 O3 Na1 117.7(5) . .
C16 O3 Na1 125.4(5) . .
C17 O4 Mn2 111.2(5) . .
C17 O4 Mn3 120.0(5) . .
Mn2 O4 Mn3 125.5(3) . .
C31 O5 Mn2 127.6(5) . .
C31 O5 Na2 122.7(5) . .
Mn2 O5 Na2 108.1(3) . .
C30 O6 C32 115.5(7) . .
C30 O6 Na2 117.8(5) . .
C32 O6 Na2 126.6(6) . .
Mn1 O7 Mn1 119.51(7) 2_655 .
Mn1 O7 Mn1 119.52(7) 2_655 3_665
Mn1 O7 Mn1 119.51(7) . 3_665
Mn1 O7 Na1 94.0(3) 2_655 .
Mn1 O7 Na1 94.0(3) . .
Mn1 O7 Na1 94.0(3) 3_665 .
Mn2 O8 Mn2 118.84(10) . 3_665
Mn2 O8 Mn2 118.83(10) . 2_655
Mn2 O8 Mn2 118.83(10) 3_665 2_655
Mn2 O8 Na2 96.2(3) . .
Mn2 O8 Na2 96.2(3) 3_665 .
Mn2 O8 Na2 96.2(3) 2_655 .
C9 N1 C2 124.5(6) . .
C9 N1 Mn1 127.1(5) . .
C2 N1 Mn1 108.4(4) . .
C25 N2 C18 119.8(6) . .
C25 N2 Mn2 126.8(5) . .
C18 N2 Mn2 113.1(4) . .
O1 C1 C2 108.6(6) . .
O1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.3 . .
N1 C2 C3 115.0(6) . .
N1 C2 C1 102.3(6) . .
C3 C2 C1 117.3(6) . .
N1 C2 H2 107.2 . .
C3 C2 H2 107.2 . .
C1 C2 H2 107.2 . .
C4 C3 C8 118.9(8) . .
C4 C3 C2 123.6(8) . .
C8 C3 C2 117.5(8) . .
C5 C4 C3 120.1(10) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.3(11) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C7 C6 C5 119.2(9) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C8 C7 C6 121.2(11) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C3 119.3(10) . .
C7 C8 H8 120.3 . .
C3 C8 H8 120.3 . .
N1 C9 C10 124.2(7) . .
N1 C9 H9 117.9 . .
C10 C9 H9 117.9 . .
C11 C10 C15 120.2(7) . .
C11 C10 C9 118.1(7) . .
C15 C10 C9 121.6(7) . .
C12 C11 C10 120.5(8) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.3(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 120.1(7) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 O3 124.2(7) . .
C13 C14 C15 121.3(7) . .
O3 C14 C15 114.5(7) . .
O2 C15 C10 123.8(7) . .
O2 C15 C14 118.6(7) . .
C10 C15 C14 117.6(7) . .
O3 C16 H16A 109.5 . .
O3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O4 C17 C18 109.7(6) . .
O4 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
O4 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
N2 C18 C19 114.2(7) . .
N2 C18 C17 104.8(6) . .
C19 C18 C17 111.9(7) . .
N2 C18 H18 108.6 . .
C19 C18 H18 108.6 . .
C17 C18 H18 108.6 . .
C24 C19 C20 119.4(10) . .
C24 C19 C18 121.8(10) . .
C20 C19 C18 118.8(10) . .
C19 C20 C21 119.5(12) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 119.8(12) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 120.3(10) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 121.6(13) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C19 C24 C23 119.3(11) . .
C19 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
N2 C25 C26 125.3(7) . .
N2 C25 H25 117.4 . .
C26 C25 H25 117.4 . .
C31 C26 C27 119.7(8) . .
C31 C26 C25 121.9(7) . .
C27 C26 C25 118.4(8) . .
C28 C27 C26 122.1(9) . .
C28 C27 H27 119.0 . .
C26 C27 H27 119.0 . .
C27 C28 C29 119.8(8) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 120.4(8) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
O6 C30 C29 124.8(8) . .
O6 C30 C31 114.5(7) . .
C29 C30 C31 120.7(8) . .
O5 C31 C26 125.0(7) . .
O5 C31 C30 117.7(7) . .
C26 C31 C30 117.3(7) . .
O6 C32 H32A 109.5 . .
O6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C1W O1W H1WO 109.5 . .
O1W C1W H1WA 109.5 . .
O1W C1W H1WB 109.5 . .
H1WA C1W H1WB 109.5 . .
O1W C1W H1WC 109.5 . .
H1WA C1W H1WC 109.5 . .
H1WB C1W H1WC 109.5 . .
O2W C2W H2WA 109.5 . .
O2W C2W H2WB 109.5 . .
H2WA C2W H2WB 109.5 . .
O2W C2W H2WC 109.5 . .
H2WA C2W H2WC 109.5 . .
H2WB C2W H2WC 109.5 . .
C2W O2W H2WO 109.5 . .
C4W C3W H3WA 109.5 . .
C4W C3W H3WB 109.5 . .
H3WA C3W H3WB 109.5 . .
C4W C3W H3WC 109.5 . .
H3WA C3W H3WC 109.5 . .
H3WB C3W H3WC 109.5 . .
N1W C4W C3W 175(3) . .
C5W C6W H6WA 109.5 . .
C5W C6W H6WB 109.5 . .
H6WA C6W H6WB 109.5 . .
C5W C6W H6WC 109.5 . .
H6WA C6W H6WC 109.5 . .
H6WB C6W H6WC 109.5 . .
N2W C5W C6W 173(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 1.8811(12) .
Mn1 O1 1.893(6) .
Mn1 O2 1.903(6) .
Mn1 N1 1.979(6) .
Mn1 Cl1 2.601(2) .
Mn1 Cl1 2.686(2) 2_655
Mn1 Na1 3.417(5) .
Mn2 O8 1.8796(14) .
Mn2 O4 1.887(6) .
Mn2 O5 1.911(6) .
Mn2 N2 1.981(6) .
Mn2 Cl2 2.648(2) .
Mn2 Cl2 2.717(2) 2_655
Mn2 Mn2 3.2363(18) 2_655
Mn2 Mn2 3.2363(18) 3_665
Mn2 Na2 3.436(5) .
Mn3 O4 2.195(5) 3_665
Mn3 O4 2.195(5) 2_655
Mn3 O4 2.195(5) .
Mn3 O1 2.214(5) .
Mn3 O1 2.214(5) 3_665
Mn3 O1 2.214(5) 2_655
Na1 O2 2.337(6) .
Na1 O2 2.337(6) 3_665
Na1 O2 2.337(6) 2_655
Na1 O3 2.474(6) 2_655
Na1 O3 2.474(7) .
Na1 O3 2.474(6) 3_665
Na1 O7 2.724(10) .
Na1 Mn1 3.417(5) 2_655
Na1 Mn1 3.417(5) 3_665
Na2 O5 2.323(6) 3_665
Na2 O5 2.323(6) 2_655
Na2 O5 2.323(6) .
Na2 O6 2.428(7) 3_665
Na2 O6 2.428(7) .
Na2 O6 2.428(7) 2_655
Na2 O8 2.679(10) .
Na2 Mn2 3.436(5) 3_665
Na2 Mn2 3.436(5) 2_655
Cl2 Mn2 2.717(2) 3_665
Cl1 Mn1 2.686(2) 3_665
O1 C1 1.430(9) .
O2 C15 1.321(9) .
O3 C14 1.389(10) .
O3 C16 1.430(10) .
O4 C17 1.427(9) .
O5 C31 1.311(10) .
O6 C30 1.380(11) .
O6 C32 1.454(10) .
O7 Mn1 1.8810(12) 2_655
O7 Mn1 1.8811(12) 3_665
O8 Mn2 1.8796(14) 3_665
O8 Mn2 1.8796(15) 2_655
N1 C9 1.280(10) .
N1 C2 1.490(9) .
N2 C25 1.287(10) .
N2 C18 1.501(9) .
C1 C2 1.521(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.516(10) .
C2 H2 1.0000 .
C3 C4 1.400(13) .
C3 C8 1.423(13) .
C4 C5 1.366(14) .
C4 H4 0.9500 .
C5 C6 1.39(2) .
C5 H5 0.9500 .
C6 C7 1.381(19) .
C6 H6 0.9500 .
C7 C8 1.378(14) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.439(10) .
C9 H9 0.9500 .
C10 C11 1.412(10) .
C10 C15 1.412(11) .
C11 C12 1.364(12) .
C11 H11 0.9500 .
C12 C13 1.398(12) .
C12 H12 0.9500 .
C13 C14 1.380(11) .
C13 H13 0.9500 .
C14 C15 1.413(11) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.529(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.507(12) .
C18 H18 1.0000 .
C19 C24 1.384(18) .
C19 C20 1.400(16) .
C20 C21 1.405(13) .
C20 H20 0.9500 .
C21 C22 1.370(18) .
C21 H21 0.9500 .
C22 C23 1.351(16) .
C22 H22 0.9500 .
C23 C24 1.392(14) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.443(11) .
C25 H25 0.9500 .
C26 C31 1.406(11) .
C26 C27 1.410(11) .
C27 C28 1.348(13) .
C27 H27 0.9500 .
C28 C29 1.383(13) .
C28 H28 0.9500 .
C29 C30 1.394(12) .
C29 H29 0.9500 .
C30 C31 1.428(11) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O1W C1W 1.478(19) .
O1W H1WO 0.8400 .
C1W H1WA 0.9800 .
C1W H1WB 0.9800 .
C1W H1WC 0.9800 .
C2W O2W 1.44(2) .
C2W H2WA 0.9800 .
C2W H2WB 0.9800 .
C2W H2WC 0.9800 .
O2W H2WO 0.8400 .
N1W C4W 1.246(12) .
C3W C4W 1.558(12) .
C3W H3WA 0.9800 .
C3W H3WB 0.9800 .
C3W H3WC 0.9800 .
C6W C5W 1.555(12) .
C6W H6WA 0.9800 .
C6W H6WB 0.9800 .
C6W H6WC 0.9800 .
C5W N2W 1.241(12) .
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 0.682 153 3 ' '
2 0.333 0.667 0.348 153 3 ' '
3 0.667 0.333 0.015 154 3 ' '
