#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:07:12 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177753 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224001.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_7224001
loop_
_publ_author_name
'Yang, Fei'
'Deng, Yong-Kai'
'Guo, Ling-Yu'
'Su, Hai-Feng'
'Jagličić, Zvonko'
'Feng, Zhen-Yu'
'Zhuang, Gui-Lin'
'Zeng, Su-Yuan'
'Sun, Di'
_publ_section_title
;
 Structural, electrochemical and magnetic analyses of a new octanuclear
 MnIII2MnII6cluster with linked-defect cubane topology
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1329
_journal_paper_doi               10.1039/C5CE02215K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C94 H90 Mn8 N8 O28'
_chemical_formula_weight         2219.26
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                105.689(5)
_cell_angle_beta                 113.922(4)
_cell_angle_gamma                103.178(5)
_cell_formula_units_Z            1
_cell_length_a                   14.0134(7)
_cell_length_b                   14.8016(7)
_cell_length_c                   15.2457(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2570.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18731
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    8.374
_exptl_absorpt_correction_T_max  0.6795
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0534
_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)+(0.0527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                4437
_reflns_number_total             7272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02215k2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7224001.cif.'
_cod_original_cell_volume        2570.0(2)
_cod_database_code               7224001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mn1 Mn 0.38344(8) 0.54455(6) 0.24487(7) 0.0329(2) Uani 1 1 d .
Mn2 Mn 0.54463(8) 0.48862(6) 0.09497(7) 0.0306(2) Uani 1 1 d .
Mn3 Mn 0.27347(8) 0.49435(6) -0.01405(7) 0.0337(2) Uani 1 1 d .
Mn4 Mn 0.52041(8) 0.69590(6) 0.17533(7) 0.0329(2) Uani 1 1 d .
O1 O 0.7206(3) 0.6203(3) 0.1400(3) 0.0372(9) Uani 1 1 d .
O1W O 0.1065(3) 0.4608(3) -0.0335(3) 0.0434(10) Uani 1 1 d .
H1WA H 0.0799 0.5059 -0.0419 0.065 Uiso 1 1 d R
H1WB H 0.1007 0.4538 0.0179 0.065 Uiso 1 1 d R
O2 O 0.6802(4) 0.7551(3) 0.1934(3) 0.0451(11) Uani 1 1 d .
O3 O 0.2362(3) 0.5800(3) -0.1055(3) 0.0420(10) Uani 1 1 d .
O4 O 0.3555(3) 0.5717(3) -0.1674(3) 0.0368(9) Uani 1 1 d .
O5 O 0.4725(4) 0.6896(3) 0.3773(3) 0.0445(11) Uani 1 1 d .
O6 O 0.5730(4) 0.7910(3) 0.3337(3) 0.0449(10) Uani 1 1 d .
O7 O 0.2388(4) 0.5180(3) 0.2546(3) 0.0480(11) Uani 1 1 d .
O8 O 0.0636(4) 0.4786(3) 0.1302(3) 0.0504(11) Uani 1 1 d .
O9 O 0.3436(3) 0.6209(3) 0.1388(3) 0.0335(9) Uani 1 1 d .
O10 O 0.5493(3) 0.5678(3) 0.2242(3) 0.0318(9) Uani 1 1 d .
O11 O 0.4563(3) 0.5558(2) 0.0331(3) 0.0284(8) Uani 1 1 d .
O12 O 0.3012(3) 0.4162(3) 0.0886(3) 0.0344(9) Uani 1 1 d .
O13 O 0.4167(3) 0.3437(3) 0.0631(3) 0.0395(10) Uani 1 1 d .
N1 N 0.4863(4) 0.4753(3) 0.3331(4) 0.0383(12) Uani 1 1 d .
N2 N 0.5978(4) 0.5101(3) 0.3576(4) 0.0374(12) Uani 1 1 d .
N3 N 0.4314(4) 0.7879(3) 0.1147(4) 0.0393(12) Uani 1 1 d .
N4 N 0.3258(4) 0.7616(3) 0.1021(4) 0.0395(12) Uani 1 1 d .
C1 C 0.7420(5) 0.7155(4) 0.1725(4) 0.0347(14) Uani 1 1 d .
C2 C 0.8492(5) 0.7856(4) 0.1886(4) 0.0380(14) Uani 1 1 d .
C3 C 0.8598(6) 0.8817(5) 0.1916(5) 0.0557(18) Uani 1 1 d .
H3 H 0.7977 0.9021 0.1802 0.067 Uiso 1 1 calc R
C4 C 0.9609(6) 0.9486(5) 0.2113(6) 0.068(2) Uani 1 1 d .
H4 H 0.9671 1.0137 0.2108 0.082 Uiso 1 1 calc R
C5 C 1.0517(6) 0.9202(6) 0.2315(6) 0.065(2) Uani 1 1 d .
H5 H 1.1218 0.9670 0.2481 0.078 Uiso 1 1 calc R
C6 C 1.0421(6) 0.8247(6) 0.2279(6) 0.0599(19) Uani 1 1 d .
H6 H 1.1052 0.8056 0.2416 0.072 Uiso 1 1 calc R
C7 C 0.9400(5) 0.7562(5) 0.2044(5) 0.0468(16) Uani 1 1 d .
H7 H 0.9323 0.6892 0.1992 0.056 Uiso 1 1 calc R
C8 C 0.3352(5) 0.3422(4) 0.0789(4) 0.0343(14) Uani 1 1 d .
C9 C 0.2739(5) 0.2525(4) 0.0876(4) 0.0360(14) Uani 1 1 d .
C10 C 0.3168(6) 0.1776(4) 0.0965(5) 0.0476(17) Uani 1 1 d .
H10 H 0.3863 0.1838 0.0976 0.057 Uiso 1 1 calc R
C11 C 0.2575(7) 0.0935(5) 0.1037(5) 0.061(2) Uani 1 1 d .
H11 H 0.2859 0.0416 0.1084 0.073 Uiso 1 1 calc R
C12 C 0.1565(6) 0.0849(5) 0.1042(6) 0.065(2) Uani 1 1 d .
H12 H 0.1162 0.0274 0.1093 0.078 Uiso 1 1 calc R
C13 C 0.1164(6) 0.1595(5) 0.0972(6) 0.067(2) Uani 1 1 d .
H13 H 0.0481 0.1541 0.0984 0.080 Uiso 1 1 calc R
C14 C 0.1729(5) 0.2428(5) 0.0884(5) 0.0495(17) Uani 1 1 d .
H14 H 0.1431 0.2938 0.0829 0.059 Uiso 1 1 calc R
C15 C 0.2839(5) 0.6041(4) -0.1546(4) 0.0367(14) Uani 1 1 d .
C16 C 0.2568(6) 0.6793(4) -0.1988(5) 0.0435(16) Uani 1 1 d .
C17 C 0.3322(7) 0.7332(5) -0.2217(5) 0.0568(19) Uani 1 1 d .
H17 H 0.3967 0.7183 -0.2146 0.068 Uiso 1 1 calc R
C18 C 0.3123(8) 0.8082(6) -0.2549(6) 0.074(2) Uani 1 1 d .
H18 H 0.3651 0.8469 -0.2679 0.089 Uiso 1 1 calc R
C19 C 0.2176(9) 0.8276(6) -0.2692(7) 0.088(3) Uani 1 1 d .
H19 H 0.2055 0.8801 -0.2914 0.106 Uiso 1 1 calc R
C20 C 0.1390(9) 0.7714(6) -0.2515(6) 0.081(3) Uani 1 1 d .
H20 H 0.0716 0.7831 -0.2646 0.097 Uiso 1 1 calc R
C21 C 0.1595(6) 0.6985(5) -0.2150(5) 0.0537(18) Uani 1 1 d .
H21 H 0.1071 0.6610 -0.2007 0.064 Uiso 1 1 calc R
C22 C 0.1436(5) 0.5248(4) 0.2228(5) 0.0402(15) Uani 1 1 d .
C23 C 0.1286(6) 0.5933(5) 0.3049(5) 0.0444(16) Uani 1 1 d .
C24 C 0.0234(6) 0.5713(6) 0.2977(5) 0.0549(18) Uani 1 1 d .
H24 H -0.0398 0.5144 0.2391 0.066 Uiso 1 1 calc R
C25 C 0.0097(7) 0.6317(7) 0.3753(6) 0.074(2) Uani 1 1 d .
H25 H -0.0617 0.6150 0.3719 0.089 Uiso 1 1 calc R
C26 C 0.1018(9) 0.7165(8) 0.4576(7) 0.092(3) Uani 1 1 d .
H26 H 0.0928 0.7595 0.5099 0.111 Uiso 1 1 calc R
C27 C 0.2070(8) 0.7399(7) 0.4650(6) 0.079(3) Uani 1 1 d .
H27 H 0.2697 0.7987 0.5214 0.095 Uiso 1 1 calc R
C28 C 0.2189(6) 0.6759(5) 0.3886(5) 0.0585(19) Uani 1 1 d .
H28 H 0.2914 0.6896 0.3944 0.070 Uiso 1 1 calc R
C29 C 0.5353(5) 0.7756(4) 0.3931(4) 0.0379(15) Uani 1 1 d .
C30 C 0.5686(5) 0.8640(4) 0.4912(5) 0.0400(15) Uani 1 1 d .
C31 C 0.5408(6) 0.8495(5) 0.5640(5) 0.0490(17) Uani 1 1 d .
H31 H 0.5027 0.7824 0.5537 0.059 Uiso 1 1 calc R
C32 C 0.5670(7) 0.9301(5) 0.6517(5) 0.062(2) Uani 1 1 d .
H32 H 0.5463 0.9187 0.7010 0.074 Uiso 1 1 calc R
C33 C 0.6230(6) 1.0266(5) 0.6677(5) 0.061(2) Uani 1 1 d .
H33 H 0.6424 1.0824 0.7289 0.073 Uiso 1 1 calc R
C34 C 0.6511(6) 1.0433(5) 0.5959(5) 0.058(2) Uani 1 1 d .
H34 H 0.6892 1.1107 0.6069 0.069 Uiso 1 1 calc R
C35 C 0.6243(5) 0.9621(4) 0.5073(5) 0.0428(15) Uani 1 1 d .
H35 H 0.6442 0.9737 0.4576 0.051 Uiso 1 1 calc R
C36 C 0.5439(6) 0.8964(5) 0.0671(6) 0.061(2) Uani 1 1 d .
H36A H 0.5988 0.9570 0.1318 0.091 Uiso 1 1 calc R
H36B H 0.5244 0.9146 0.0067 0.091 Uiso 1 1 calc R
H36C H 0.5769 0.8451 0.0594 0.091 Uiso 1 1 calc R
C37 C 0.4392(5) 0.8542(4) 0.0724(5) 0.0409(15) Uani 1 1 d .
C38 C 0.3393(6) 0.8707(4) 0.0328(5) 0.0470(17) Uani 1 1 d .
H38 H 0.3238 0.9151 -0.0012 0.056 Uiso 1 1 calc R
C39 C 0.2678(6) 0.8105(4) 0.0524(5) 0.0429(16) Uani 1 1 d .
C40 C 0.1484(6) 0.7925(5) 0.0253(5) 0.0572(18) Uani 1 1 d .
H40A H 0.1016 0.7199 -0.0170 0.086 Uiso 1 1 calc R
H40B H 0.1206 0.8314 -0.0149 0.086 Uiso 1 1 calc R
H40C H 0.1444 0.8142 0.0899 0.086 Uiso 1 1 calc R
C41 C 0.2931(5) 0.6909(4) 0.1474(5) 0.0382(14) Uani 1 1 d .
H41A H 0.3183 0.7294 0.2222 0.046 Uiso 1 1 calc R
H41B H 0.2099 0.6552 0.1091 0.046 Uiso 1 1 calc R
C42 C 0.6359(5) 0.5870(4) 0.3230(4) 0.0382(14) Uani 1 1 d .
H42A H 0.6555 0.6555 0.3739 0.046 Uiso 1 1 calc R
H42B H 0.7041 0.5848 0.3190 0.046 Uiso 1 1 calc R
C43 C 0.7843(5) 0.5022(5) 0.4643(5) 0.0546(18) Uani 1 1 d .
H43A H 0.7993 0.4884 0.4056 0.082 Uiso 1 1 calc R
H43B H 0.8106 0.4621 0.5036 0.082 Uiso 1 1 calc R
H43C H 0.8245 0.5747 0.5110 0.082 Uiso 1 1 calc R
C44 C 0.6595(5) 0.4738(5) 0.4226(5) 0.0447(16) Uani 1 1 d .
C45 C 0.4803(5) 0.4140(4) 0.3833(5) 0.0432(15) Uani 1 1 d .
C46 C 0.3691(6) 0.3599(5) 0.3721(5) 0.0534(18) Uani 1 1 d .
H46A H 0.3171 0.3929 0.3463 0.080 Uiso 1 1 calc R
H46B H 0.3802 0.3622 0.4405 0.080 Uiso 1 1 calc R
H46C H 0.3372 0.2889 0.3221 0.080 Uiso 1 1 calc R
C47 C 0.5839(6) 0.4116(5) 0.4386(5) 0.0510(17) Uani 1 1 d .
H47 H 0.6009 0.3740 0.4804 0.061 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 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 O5 93.33(17) . .
O7 Mn1 O9 97.65(16) . .
O5 Mn1 O9 89.83(15) . .
O7 Mn1 N1 109.03(18) . .
O5 Mn1 N1 92.21(17) . .
O9 Mn1 N1 153.07(17) . .
O7 Mn1 O12 94.00(16) . .
O5 Mn1 O12 166.54(15) . .
O9 Mn1 O12 78.01(13) . .
N1 Mn1 O12 96.05(16) . .
O7 Mn1 O10 176.85(15) . .
O5 Mn1 O10 89.79(14) . .
O9 Mn1 O10 81.89(13) . .
N1 Mn1 O10 71.27(15) . .
O12 Mn1 O10 82.85(13) . .
O7 Mn1 Mn4 136.84(12) . .
O5 Mn1 Mn4 74.89(11) . .
O9 Mn1 Mn4 42.41(10) . .
N1 Mn1 Mn4 112.72(13) . .
O12 Mn1 Mn4 92.08(10) . .
O10 Mn1 Mn4 43.81(8) . .
O7 Mn1 Mn3 99.92(13) . .
O5 Mn1 Mn3 128.79(11) . .
O9 Mn1 Mn3 39.63(9) . .
N1 Mn1 Mn3 128.00(13) . .
O12 Mn1 Mn3 38.51(9) . .
O10 Mn1 Mn3 77.72(9) . .
Mn4 Mn1 Mn3 61.78(3) . .
O11 Mn2 O11 83.56(16) 2_665 .
O11 Mn2 O4 98.48(16) 2_665 2_665
O11 Mn2 O4 175.88(17) . 2_665
O11 Mn2 O10 165.25(15) 2_665 .
O11 Mn2 O10 84.94(15) . .
O4 Mn2 O10 92.46(16) 2_665 .
O11 Mn2 O13 97.28(15) 2_665 .
O11 Mn2 O13 103.73(15) . .
O4 Mn2 O13 79.62(15) 2_665 .
O10 Mn2 O13 94.39(15) . .
O11 Mn2 O1 79.69(14) 2_665 .
O11 Mn2 O1 92.10(14) . .
O4 Mn2 O1 84.77(15) 2_665 .
O10 Mn2 O1 91.56(14) . .
O13 Mn2 O1 163.50(14) . .
O11 Mn2 Mn2 41.79(11) 2_665 2_665
O11 Mn2 Mn2 41.77(10) . 2_665
O4 Mn2 Mn2 140.15(12) 2_665 2_665
O10 Mn2 Mn2 126.09(12) . 2_665
O13 Mn2 Mn2 104.13(11) . 2_665
O1 Mn2 Mn2 84.53(10) . 2_665
O11 Mn2 Mn4 119.20(11) 2_665 .
O11 Mn2 Mn4 44.53(10) . .
O4 Mn2 Mn4 131.70(12) 2_665 .
O10 Mn2 Mn4 46.39(10) . .
O13 Mn2 Mn4 120.30(11) . .
O1 Mn2 Mn4 74.46(9) . .
Mn2 Mn2 Mn4 81.31(4) 2_665 .
O11 Mn2 Mn3 95.19(11) 2_665 .
O11 Mn2 Mn3 34.69(11) . .
O4 Mn2 Mn3 147.89(12) 2_665 .
O10 Mn2 Mn3 80.38(11) . .
O13 Mn2 Mn3 69.89(11) . .
O1 Mn2 Mn3 126.38(10) . .
Mn2 Mn2 Mn3 60.60(4) 2_665 .
Mn4 Mn2 Mn3 61.83(3) . .
O3 Mn3 O12 172.71(16) . .
O3 Mn3 O1W 88.08(16) . .
O12 Mn3 O1W 86.57(16) . .
O3 Mn3 O9 96.04(14) . .
O12 Mn3 O9 79.04(13) . .
O1W Mn3 O9 90.21(14) . .
O3 Mn3 O11 91.49(15) . .
O12 Mn3 O11 92.80(14) . .
O1W Mn3 O11 168.94(14) . .
O9 Mn3 O11 78.83(13) . .
O3 Mn3 O1 91.03(15) . 2_665
O12 Mn3 O1 95.62(14) . 2_665
O1W Mn3 O1 113.03(14) . 2_665
O9 Mn3 O1 155.95(15) . 2_665
O11 Mn3 O1 78.03(13) . 2_665
O3 Mn3 Mn1 135.17(11) . .
O12 Mn3 Mn1 40.03(9) . .
O1W Mn3 Mn1 90.44(11) . .
O9 Mn3 Mn1 39.15(9) . .
O11 Mn3 Mn1 82.08(9) . .
O1 Mn3 Mn1 129.96(11) 2_665 .
O3 Mn3 Mn2 119.13(12) . .
O12 Mn3 Mn2 66.03(11) . .
O1W Mn3 Mn2 152.60(11) . .
O9 Mn3 Mn2 84.04(10) . .
O11 Mn3 Mn2 28.56(9) . .
O1 Mn3 Mn2 72.48(10) 2_665 .
Mn1 Mn3 Mn2 68.39(3) . .
O2 Mn4 O6 93.48(16) . .
O2 Mn4 N3 105.33(17) . .
O6 Mn4 N3 91.27(17) . .
O2 Mn4 O11 95.57(14) . .
O6 Mn4 O11 159.61(15) . .
N3 Mn4 O11 103.84(16) . .
O2 Mn4 O9 173.86(15) . .
O6 Mn4 O9 92.65(15) . .
N3 Mn4 O9 74.95(16) . .
O11 Mn4 O9 78.48(13) . .
O2 Mn4 O10 95.10(15) . .
O6 Mn4 O10 90.55(14) . .
N3 Mn4 O10 159.34(16) . .
O11 Mn4 O10 70.49(12) . .
O9 Mn4 O10 84.41(13) . .
O2 Mn4 Mn2 82.73(11) . .
O6 Mn4 Mn2 127.78(12) . .
N3 Mn4 Mn2 140.08(13) . .
O11 Mn4 Mn2 36.31(9) . .
O9 Mn4 Mn2 93.16(9) . .
O10 Mn4 Mn2 38.75(9) . .
O2 Mn4 Mn1 140.47(12) . .
O6 Mn4 Mn1 76.81(11) . .
N3 Mn4 Mn1 113.01(13) . .
O11 Mn4 Mn1 84.62(9) . .
O9 Mn4 Mn1 41.23(9) . .
O10 Mn4 Mn1 47.68(9) . .
Mn2 Mn4 Mn1 74.26(3) . .
C1 O1 Mn3 135.9(4) . 2_665
C1 O1 Mn2 124.9(4) . .
Mn3 O1 Mn2 87.08(12) 2_665 .
C1 O2 Mn4 133.2(4) . .
C15 O3 Mn3 127.2(4) . .
C15 O4 Mn2 134.4(4) . 2_665
C29 O5 Mn1 132.7(4) . .
C29 O6 Mn4 129.9(4) . .
C22 O7 Mn1 146.1(4) . .
C41 O9 Mn1 123.0(3) . .
C41 O9 Mn3 119.8(3) . .
Mn1 O9 Mn3 101.23(14) . .
C41 O9 Mn4 110.9(3) . .
Mn1 O9 Mn4 96.36(15) . .
Mn3 O9 Mn4 101.28(15) . .
C42 O10 Mn2 120.9(3) . .
C42 O10 Mn4 121.8(3) . .
Mn2 O10 Mn4 94.86(14) . .
C42 O10 Mn1 103.9(3) . .
Mn2 O10 Mn1 123.27(17) . .
Mn4 O10 Mn1 88.51(13) . .
Mn2 O11 Mn2 96.44(16) 2_665 .
Mn2 O11 Mn4 141.39(18) 2_665 .
Mn2 O11 Mn4 99.16(15) . .
Mn2 O11 Mn3 103.66(15) 2_665 .
Mn2 O11 Mn3 116.75(17) . .
Mn4 O11 Mn3 100.38(13) . .
C8 O12 Mn3 124.8(3) . .
C8 O12 Mn1 119.6(3) . .
Mn3 O12 Mn1 101.46(14) . .
C8 O13 Mn2 122.1(3) . .
C45 N1 N2 104.6(5) . .
C45 N1 Mn1 140.0(4) . .
N2 N1 Mn1 114.9(3) . .
C44 N2 N1 111.8(5) . .
C44 N2 C42 129.1(5) . .
N1 N2 C42 118.7(4) . .
C37 N3 N4 105.3(5) . .
C37 N3 Mn4 140.9(4) . .
N4 N3 Mn4 113.1(3) . .
C39 N4 N3 111.7(5) . .
C39 N4 C41 130.0(5) . .
N3 N4 C41 118.2(5) . .
O2 C1 O1 124.4(5) . .
O2 C1 C2 117.0(5) . .
O1 C1 C2 118.6(6) . .
C3 C2 C7 119.5(6) . .
C3 C2 C1 120.1(6) . .
C7 C2 C1 120.4(5) . .
C2 C3 C4 120.2(7) . .
C5 C4 C3 119.7(7) . .
C6 C5 C4 120.6(7) . .
C5 C6 C7 119.9(7) . .
C2 C7 C6 119.9(6) . .
O13 C8 O12 123.1(5) . .
O13 C8 C9 119.9(5) . .
O12 C8 C9 117.0(5) . .
C10 C9 C14 119.1(6) . .
C10 C9 C8 120.5(6) . .
C14 C9 C8 120.4(5) . .
C11 C10 C9 119.6(6) . .
C10 C11 C12 120.5(6) . .
C13 C12 C11 119.3(6) . .
C12 C13 C14 121.1(7) . .
C13 C14 C9 120.3(6) . .
O3 C15 O4 125.2(5) . .
O3 C15 C16 117.5(6) . .
O4 C15 C16 117.2(5) . .
C21 C16 C17 119.5(6) . .
C21 C16 C15 121.5(6) . .
C17 C16 C15 119.0(6) . .
C18 C17 C16 119.4(8) . .
C19 C18 C17 120.8(8) . .
C18 C19 C20 120.5(8) . .
C21 C20 C19 119.4(9) . .
C20 C21 C16 120.3(8) . .
O8 C22 O7 124.6(6) . .
O8 C22 C23 119.7(6) . .
O7 C22 C23 115.7(6) . .
C28 C23 C24 119.5(6) . .
C28 C23 C22 120.4(6) . .
C24 C23 C22 120.1(6) . .
C23 C24 C25 120.6(7) . .
C26 C25 C24 118.7(8) . .
C25 C26 C27 121.2(8) . .
C26 C27 C28 118.6(8) . .
C23 C28 C27 121.3(7) . .
O6 C29 O5 124.5(5) . .
O6 C29 C30 118.7(5) . .
O5 C29 C30 116.8(5) . .
C31 C30 C35 118.8(6) . .
C31 C30 C29 120.9(5) . .
C35 C30 C29 120.3(5) . .
C30 C31 C32 121.2(6) . .
C33 C32 C31 119.7(7) . .
C32 C33 C34 120.2(6) . .
C33 C34 C35 120.1(6) . .
C30 C35 C34 120.0(6) . .
N3 C37 C38 110.6(5) . .
N3 C37 C36 120.3(6) . .
C38 C37 C36 129.0(6) . .
C39 C38 C37 106.3(5) . .
N4 C39 C38 106.0(6) . .
N4 C39 C40 122.5(6) . .
C38 C39 C40 131.4(6) . .
O9 C41 N4 108.8(4) . .
O10 C42 N2 109.0(4) . .
N2 C44 C47 105.3(6) . .
N2 C44 C43 122.9(5) . .
C47 C44 C43 131.8(6) . .
N1 C45 C47 110.6(6) . .
N1 C45 C46 119.6(6) . .
C47 C45 C46 129.9(6) . .
C45 C47 C44 107.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.049(4) .
Mn1 O5 2.153(4) .
Mn1 O9 2.179(4) .
Mn1 N1 2.187(5) .
Mn1 O12 2.222(4) .
Mn1 O10 2.431(4) .
Mn1 Mn4 3.2865(12) .
Mn1 Mn3 3.3863(13) .
Mn2 O11 1.878(3) 2_665
Mn2 O11 1.879(4) .
Mn2 O4 1.956(4) 2_665
Mn2 O10 1.967(3) .
Mn2 O13 2.242(4) .
Mn2 O1 2.462(4) .
Mn2 Mn2 2.8011(17) 2_665
Mn2 Mn4 3.1319(12) .
Mn2 Mn3 3.5086(13) .
Mn3 O3 2.119(4) .
Mn3 O12 2.151(4) .
Mn3 O1W 2.153(4) .
Mn3 O9 2.202(4) .
Mn3 O11 2.236(4) .
Mn3 O1 2.238(4) 2_665
Mn4 O2 2.081(4) .
Mn4 O6 2.145(4) .
Mn4 N3 2.187(5) .
Mn4 O11 2.225(3) .
Mn4 O9 2.230(4) .
Mn4 O10 2.276(4) .
O1 C1 1.276(7) .
O1 Mn3 2.238(4) 2_665
O2 C1 1.244(7) .
O3 C15 1.255(7) .
O4 C15 1.265(7) .
O4 Mn2 1.956(4) 2_665
O5 C29 1.266(7) .
O6 C29 1.263(7) .
O7 C22 1.260(7) .
O8 C22 1.250(7) .
O9 C41 1.387(6) .
O10 C42 1.397(7) .
O11 Mn2 1.878(3) 2_665
O12 C8 1.288(7) .
O13 C8 1.256(7) .
N1 C45 1.345(7) .
N1 N2 1.379(7) .
N2 C44 1.350(8) .
N2 C42 1.461(7) .
N3 C37 1.321(7) .
N3 N4 1.358(7) .
N4 C39 1.350(7) .
N4 C41 1.488(7) .
C1 C2 1.499(8) .
C2 C3 1.382(9) .
C2 C7 1.389(8) .
C3 C4 1.390(9) .
C4 C5 1.374(10) .
C5 C6 1.372(10) .
C6 C7 1.389(9) .
C8 C9 1.479(8) .
C9 C10 1.389(8) .
C9 C14 1.395(8) .
C10 C11 1.388(9) .
C11 C12 1.395(10) .
C12 C13 1.359(10) .
C13 C14 1.376(9) .
C15 C16 1.492(8) .
C16 C21 1.393(9) .
C16 C17 1.394(9) .
C17 C18 1.378(10) .
C18 C19 1.365(12) .
C19 C20 1.387(13) .
C20 C21 1.377(10) .
C22 C23 1.504(8) .
C23 C28 1.366(9) .
C23 C24 1.386(9) .
C24 C25 1.388(9) .
C25 C26 1.383(12) .
C26 C27 1.384(12) .
C27 C28 1.386(10) .
C29 C30 1.505(8) .
C30 C31 1.367(8) .
C30 C35 1.382(8) .
C31 C32 1.373(9) .
C32 C33 1.365(10) .
C33 C34 1.366(10) .
C34 C35 1.384(8) .
C36 C37 1.502(9) .
C37 C38 1.391(9) .
C38 C39 1.367(9) .
C39 C40 1.490(9) .
C43 C44 1.503(9) .
C44 C47 1.384(9) .
C45 C47 1.366(9) .
C45 C46 1.496(9) .
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 0.500 307 85 ' '
2 0.034 0.561 0.553 10 1 ' '
3 0.960 0.426 0.437 8 0 ' '
