#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332680
loop_
_publ_author_name
'Milios, Constantinos J.'
'Manoli, Maria'
'Rajaraman, Gopalan'
'Mishra, Abhudaya'
'Budd, Laura E.'
'White, Fraser'
'Parsons, Simon'
'Wernsdorfer, Wolfgang'
'Christou, George'
'Brechin, Euan K.'
_publ_section_title
;
 A Family of [Mn6] Complexes Featuring Tripodal Ligands
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6782
_journal_page_last               6793
_journal_paper_doi               10.1021/ic060676g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H64 Mn6 N2 O24, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H70 Mn6 N4 O24'
_chemical_formula_weight         1320.64
_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                 109.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4000(4)
_cell_length_b                   19.9266(5)
_cell_length_c                   15.8408(3)
_cell_measurement_reflns_used    8710
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.35
_cell_volume                     5463.1(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'PLATON, ENCIFER, XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega scans'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33047
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0488
_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)+(0.0455P)²+8.4270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                7063
_reflns_number_total             7990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060676gsup1.cif
_cod_data_source_block           eb5117
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332680
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 0.192780(19) 0.311734(16) 0.49397(2) 0.01748(8) Uani 1 1 d .
Mn2 Mn 0.12773(2) 0.173178(17) 0.51474(2) 0.02029(9) Uani 1 1 d .
Mn3 Mn 0.25954(2) 0.461477(17) 0.48583(2) 0.02159(9) Uani 1 1 d .
C1A C 0.33578(13) 0.29015(11) 0.69556(14) 0.0203(4) Uani 1 1 d .
O2A O 0.23110(9) 0.23507(8) 0.57392(10) 0.0183(3) Uani 1 1 d .
C2A C 0.26661(13) 0.24262(11) 0.66902(14) 0.0206(4) Uani 1 1 d .
H2AA H 0.2838 0.1980 0.6960 0.025 Uiso 1 1 calc R
H2AB H 0.2277 0.2598 0.6941 0.025 Uiso 1 1 calc R
O3A O 0.28331(9) 0.36290(8) 0.55876(10) 0.0199(3) Uani 1 1 d .
C3A C 0.31161(14) 0.36023(11) 0.65519(14) 0.0218(4) Uani 1 1 d .
H3AA H 0.2709 0.3776 0.6772 0.026 Uiso 1 1 calc R
H3AB H 0.3567 0.3906 0.6777 0.026 Uiso 1 1 calc R
O4A O 0.11380(9) 0.25373(8) 0.42252(10) 0.0199(3) Uani 1 1 d .
C4A C 0.09715(13) 0.23840(12) 0.33012(14) 0.0225(4) Uani 1 1 d .
H4AA H 0.0787 0.2798 0.2949 0.034 Uiso 1 1 calc R
H4AB H 0.0542 0.2056 0.3119 0.034 Uiso 1 1 calc R
C5A C 0.36546(15) 0.29965(12) 0.79871(15) 0.0256(5) Uani 1 1 d .
H5AA H 0.4121 0.3284 0.8151 0.031 Uiso 1 1 calc R
H5AB H 0.3255 0.3243 0.8152 0.031 Uiso 1 1 calc R
C6A C 0.3857(2) 0.23575(15) 0.85563(17) 0.0407(7) Uani 1 1 d .
H6AA H 0.4106 0.2478 0.9189 0.061 Uiso 1 1 calc R
H6AB H 0.4210 0.2082 0.8359 0.061 Uiso 1 1 calc R
H6AC H 0.3383 0.2103 0.8485 0.061 Uiso 1 1 calc R
N1B N 0.13014(13) 0.51973(10) 0.43176(14) 0.0259(4) Uani 1 1 d .
C21B C 0.06996(15) 0.46762(13) 0.40997(19) 0.0308(5) Uani 1 1 d .
H21A H 0.0210 0.4864 0.3687 0.037 Uiso 1 1 calc R
H21B H 0.0612 0.4533 0.4656 0.037 Uiso 1 1 calc R
C22B C 0.09294(15) 0.40739(13) 0.36640(17) 0.0297(5) Uani 1 1 d .
H22A H 0.0568 0.3699 0.3629 0.036 Uiso 1 1 calc R
H22B H 0.0901 0.4190 0.3046 0.036 Uiso 1 1 calc R
O23B O 0.16879(9) 0.38757(8) 0.41702(11) 0.0229(3) Uani 1 1 d .
C31B C 0.12847(16) 0.55757(14) 0.35133(18) 0.0343(6) Uani 1 1 d .
H31A H 0.0862 0.5910 0.3365 0.041 Uiso 1 1 calc R
H31B H 0.1181 0.5264 0.2999 0.041 Uiso 1 1 calc R
C32B C 0.20469(17) 0.59311(14) 0.3666(2) 0.0389(7) Uani 1 1 d .
H32A H 0.2052 0.6127 0.3093 0.047 Uiso 1 1 calc R
H32B H 0.2105 0.6301 0.4101 0.047 Uiso 1 1 calc R
O33B O 0.26775(11) 0.54733(9) 0.40012(12) 0.0309(4) Uani 1 1 d .
C41B C 0.12374(17) 0.56406(14) 0.50341(18) 0.0343(6) Uani 1 1 d .
H41A H 0.0687 0.5732 0.4939 0.041 Uiso 1 1 calc R
H41B H 0.1497 0.6073 0.5020 0.041 Uiso 1 1 calc R
C42B C 0.16114(18) 0.53038(15) 0.59343(19) 0.0379(6) Uani 1 1 d .
H42A H 0.1624 0.5616 0.6426 0.045 Uiso 1 1 calc R
H42B H 0.1313 0.4901 0.5981 0.045 Uiso 1 1 calc R
O43B O 0.23778(11) 0.51190(10) 0.60019(12) 0.0328(4) Uani 1 1 d .
O1C O 0.18006(10) 0.09286(8) 0.61059(11) 0.0253(3) Uani 1 1 d .
C1C C 0.18045(14) 0.07651(12) 0.68807(16) 0.0250(5) Uani 1 1 d .
O2C O 0.20673(12) 0.02119(9) 0.72398(12) 0.0337(4) Uani 1 1 d .
C2C C 0.14939(18) 0.12441(14) 0.74131(18) 0.0356(6) Uani 1 1 d .
H2CA H 0.1194 0.0994 0.7715 0.053 Uiso 1 1 calc R
H2CB H 0.1161 0.1577 0.7008 0.053 Uiso 1 1 calc R
H2CC H 0.1925 0.1473 0.7863 0.053 Uiso 1 1 calc R
O1D O 0.11981(10) 0.33775(8) 0.57226(11) 0.0254(3) Uani 1 1 d .
C1D C 0.08024(14) 0.29739(12) 0.59979(15) 0.0246(5) Uani 1 1 d .
O2D O 0.07149(10) 0.23539(9) 0.58271(12) 0.0269(4) Uani 1 1 d .
C2D C 0.0407(2) 0.32480(15) 0.6615(2) 0.0428(7) Uani 1 1 d .
H2DA H 0.0437 0.3739 0.6623 0.064 Uiso 1 1 calc R
H2DB H 0.0663 0.3075 0.7223 0.064 Uiso 1 1 calc R
H2DC H -0.0136 0.3109 0.6402 0.064 Uiso 1 1 calc R
O1E O 0.38000(11) 0.48284(9) 0.56444(12) 0.0295(4) Uani 1 1 d .
C1E C 0.05610(15) 0.04588(13) 0.41845(16) 0.0284(5) Uani 1 1 d .
O2E O 0.04599(10) 0.10593(9) 0.43848(12) 0.0306(4) Uani 1 1 d .
C2E C -0.01634(18) 0.00711(16) 0.3690(2) 0.0451(7) Uani 1 1 d .
H2EA H -0.0035 -0.0302 0.3364 0.068 Uiso 1 1 calc R
H2EB H -0.0534 0.0369 0.3264 0.068 Uiso 1 1 calc R
H2EC H -0.0392 -0.0105 0.4121 0.068 Uiso 1 1 calc R
N1S N 0.3435(4) 0.7502(2) 0.5961(4) 0.126(2) Uani 1 1 d .
C2S C 0.3674(3) 0.70532(18) 0.5720(3) 0.0605(10) Uani 1 1 d .
C3S C 0.4003(2) 0.64804(17) 0.5432(3) 0.0552(9) Uani 1 1 d .
H3S1 H 0.4563 0.6539 0.5605 0.083 Uiso 1 1 calc R
H3S2 H 0.3778 0.6436 0.4779 0.083 Uiso 1 1 calc R
H3S3 H 0.3892 0.6075 0.5717 0.083 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'
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'
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
O23B Mn1 O4A 97.92(7) . .
O23B Mn1 O3A 83.75(7) . .
O4A Mn1 O3A 171.03(7) . .
O23B Mn1 O2A 172.71(7) . .
O4A Mn1 O2A 86.87(7) . .
O3A Mn1 O2A 90.69(6) . .
O23B Mn1 O1D 97.03(7) . .
O4A Mn1 O1D 89.39(7) . .
O3A Mn1 O1D 99.18(7) . .
O2A Mn1 O1D 88.49(6) . .
O23B Mn1 O2A 94.03(6) . 7_556
O4A Mn1 O2A 86.40(6) . 7_556
O3A Mn1 O2A 84.69(6) . 7_556
O2A Mn1 O2A 80.73(6) . 7_556
O1D Mn1 O2A 168.61(6) . 7_556
O23B Mn1 Mn2 140.43(5) . .
O4A Mn1 Mn2 43.12(5) . .
O3A Mn1 Mn2 135.82(5) . .
O2A Mn1 Mn2 45.30(5) . .
O1D Mn1 Mn2 79.33(5) . .
O2A Mn1 Mn2 90.41(4) 7_556 .
O23B Mn1 Mn1 130.95(5) . 7_556
O4A Mn1 Mn1 85.57(5) . 7_556
O3A Mn1 Mn1 86.71(5) . 7_556
O2A Mn1 Mn1 43.63(4) . 7_556
O1D Mn1 Mn1 132.01(5) . 7_556
O2A Mn1 Mn1 37.10(4) 7_556 7_556
Mn2 Mn1 Mn1 64.857(13) . 7_556
O2E Mn2 O4A 101.16(7) . .
O2E Mn2 O2D 106.91(7) . .
O4A Mn2 O2D 86.67(6) . .
O2E Mn2 O1C 89.59(7) . .
O4A Mn2 O1C 161.70(6) . .
O2D Mn2 O1C 104.47(7) . .
O2E Mn2 O2A 165.19(7) . .
O4A Mn2 O2A 75.75(6) . .
O2D Mn2 O2A 87.49(6) . .
O1C Mn2 O2A 90.07(6) . .
O2E Mn2 O3A 90.17(6) . 7_556
O4A Mn2 O3A 80.62(6) . 7_556
O2D Mn2 O3A 160.45(6) . 7_556
O1C Mn2 O3A 84.63(6) . 7_556
O2A Mn2 O3A 75.06(5) . 7_556
O2E Mn2 Mn1 138.76(5) . .
O4A Mn2 Mn1 37.65(4) . .
O2D Mn2 Mn1 78.73(5) . .
O1C Mn2 Mn1 129.44(5) . .
O2A Mn2 Mn1 39.37(4) . .
O3A Mn2 Mn1 82.15(4) 7_556 .
O1E Mn3 O23B 149.26(6) . .
O1E Mn3 O33B 86.10(7) . .
O23B Mn3 O33B 114.05(7) . .
O1E Mn3 O43B 82.88(7) . .
O23B Mn3 O43B 112.77(7) . .
O33B Mn3 O43B 102.61(7) . .
O1E Mn3 O3A 83.95(6) . .
O23B Mn3 O3A 69.77(6) . .
O33B Mn3 O3A 161.21(7) . .
O43B Mn3 O3A 91.93(6) . .
O1E Mn3 O1C 81.55(6) . 7_556
O23B Mn3 O1C 79.84(6) . 7_556
O33B Mn3 O1C 79.53(6) . 7_556
O43B Mn3 O1C 164.10(7) . 7_556
O3A Mn3 O1C 83.27(6) . 7_556
O1E Mn3 N1B 139.63(7) . .
O23B Mn3 N1B 70.86(6) . .
O33B Mn3 N1B 71.95(7) . .
O43B Mn3 N1B 70.03(7) . .
O3A Mn3 N1B 125.01(6) . .
O1C Mn3 N1B 124.92(6) 7_556 .
C2A C1A C4A 111.56(18) . 7_556
C2A C1A C3A 110.65(18) . .
C4A C1A C3A 111.82(19) 7_556 .
C2A C1A C5A 109.20(18) . .
C4A C1A C5A 107.33(18) 7_556 .
C3A C1A C5A 106.05(18) . .
C2A O2A Mn1 122.30(13) . .
C2A O2A Mn2 121.91(13) . .
Mn1 O2A Mn2 95.32(6) . .
C2A O2A Mn1 114.37(13) . 7_556
Mn1 O2A Mn1 99.27(6) . 7_556
Mn2 O2A Mn1 98.84(6) . 7_556
O2A C2A C1A 113.26(17) . .
O2A C2A H2AA 108.9 . .
C1A C2A H2AA 108.9 . .
O2A C2A H2AB 108.9 . .
C1A C2A H2AB 108.9 . .
H2AA C2A H2AB 107.7 . .
C3A O3A Mn1 118.85(13) . .
C3A O3A Mn3 121.07(13) . .
Mn1 O3A Mn3 101.94(7) . .
C3A O3A Mn2 116.13(13) . 7_556
Mn1 O3A Mn2 100.98(6) . 7_556
Mn3 O3A Mn2 93.31(6) . 7_556
O3A C3A C1A 115.14(17) . .
O3A C3A H3AA 108.5 . .
C1A C3A H3AA 108.5 . .
O3A C3A H3AB 108.5 . .
C1A C3A H3AB 108.5 . .
H3AA C3A H3AB 107.5 . .
C4A O4A Mn1 126.67(14) . .
C4A O4A Mn2 118.56(13) . .
Mn1 O4A Mn2 99.24(7) . .
O4A C4A C1A 116.15(18) . 7_556
O4A C4A H4AA 108.2 . .
C1A C4A H4AA 108.2 7_556 .
O4A C4A H4AB 108.2 . .
C1A C4A H4AB 108.2 7_556 .
H4AA C4A H4AB 107.4 . .
C6A C5A C1A 116.6(2) . .
C6A C5A H5AA 108.1 . .
C1A C5A H5AA 108.1 . .
C6A C5A H5AB 108.1 . .
C1A C5A H5AB 108.1 . .
H5AA C5A H5AB 107.3 . .
C5A C6A H6AA 109.5 . .
C5A C6A H6AB 109.5 . .
H6AA C6A H6AB 109.5 . .
C5A C6A H6AC 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C21B N1B C31B 111.5(2) . .
C21B N1B C41B 110.7(2) . .
C31B N1B C41B 112.1(2) . .
C21B N1B Mn3 107.65(14) . .
C31B N1B Mn3 105.63(15) . .
C41B N1B Mn3 109.09(16) . .
N1B C21B C22B 111.2(2) . .
N1B C21B H21A 109.4 . .
C22B C21B H21A 109.4 . .
N1B C21B H21B 109.4 . .
C22B C21B H21B 109.4 . .
H21A C21B H21B 108.0 . .
O23B C22B C21B 109.8(2) . .
O23B C22B H22A 109.7 . .
C21B C22B H22A 109.7 . .
O23B C22B H22B 109.7 . .
C21B C22B H22B 109.7 . .
H22A C22B H22B 108.2 . .
C22B O23B Mn1 123.93(15) . .
C22B O23B Mn3 121.93(14) . .
Mn1 O23B Mn3 103.96(7) . .
N1B C31B C32B 110.8(2) . .
N1B C31B H31A 109.5 . .
C32B C31B H31A 109.5 . .
N1B C31B H31B 109.5 . .
C32B C31B H31B 109.5 . .
H31A C31B H31B 108.1 . .
O33B C32B C31B 110.6(2) . .
O33B C32B H32A 109.5 . .
C31B C32B H32A 109.5 . .
O33B C32B H32B 109.5 . .
C31B C32B H32B 109.5 . .
H32A C32B H32B 108.1 . .
C32B O33B Mn3 120.27(15) . .
N1B C41B C42B 109.3(2) . .
N1B C41B H41A 109.8 . .
C42B C41B H41A 109.8 . .
N1B C41B H41B 109.8 . .
C42B C41B H41B 109.8 . .
H41A C41B H41B 108.3 . .
O43B C42B C41B 107.9(2) . .
O43B C42B H42A 110.1 . .
C41B C42B H42A 110.1 . .
O43B C42B H42B 110.1 . .
C41B C42B H42B 110.1 . .
H42A C42B H42B 108.4 . .
C42B O43B Mn3 120.17(16) . .
C1C O1C Mn2 135.67(16) . .
C1C O1C Mn3 129.89(16) . 7_556
Mn2 O1C Mn3 94.43(6) . 7_556
O2C C1C O1C 122.5(2) . .
O2C C1C C2C 117.5(2) . .
O1C C1C C2C 120.0(2) . .
C1C C2C H2CA 109.5 . .
C1C C2C H2CB 109.5 . .
H2CA C2C H2CB 109.5 . .
C1C C2C H2CC 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
C1D O1D Mn1 125.91(15) . .
O1D C1D O2D 126.7(2) . .
O1D C1D C2D 117.2(2) . .
O2D C1D C2D 116.1(2) . .
C1D O2D Mn2 129.04(15) . .
C1D C2D H2DA 109.5 . .
C1D C2D H2DB 109.5 . .
H2DA C2D H2DB 109.5 . .
C1D C2D H2DC 109.5 . .
H2DA C2D H2DC 109.5 . .
H2DB C2D H2DC 109.5 . .
C1E O1E Mn3 136.98(16) 7_556 .
O1E C1E O2E 125.7(2) 7_556 .
O1E C1E C2E 118.5(2) 7_556 .
O2E C1E C2E 115.7(2) . .
C1E O2E Mn2 128.17(17) . .
C1E C2E H2EA 109.5 . .
C1E C2E H2EB 109.5 . .
H2EA C2E H2EB 109.5 . .
C1E C2E H2EC 109.5 . .
H2EA C2E H2EC 109.5 . .
H2EB C2E H2EC 109.5 . .
N1S C2S C3S 178.3(6) . .
C2S C3S H3S1 109.5 . .
C2S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C2S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O23B 1.8970(16) .
Mn1 O4A 1.9004(16) .
Mn1 O3A 1.9253(16) .
Mn1 O2A 1.9566(15) .
Mn1 O1D 2.1773(16) .
Mn1 O2A 2.2383(15) 7_556
Mn1 Mn2 3.0711(5) .
Mn1 Mn1 3.2016(7) 7_556
Mn2 O2E 2.0696(18) .
Mn2 O4A 2.1266(16) .
Mn2 O2D 2.1268(17) .
Mn2 O1C 2.1912(17) .
Mn2 O2A 2.1925(15) .
Mn2 O3A 2.4179(16) 7_556
Mn3 O1E 2.1840(19) .
Mn3 O23B 2.2158(17) .
Mn3 O33B 2.2209(18) .
Mn3 O43B 2.2236(18) .
Mn3 O3A 2.2452(16) .
Mn3 O1C 2.4275(17) 7_556
Mn3 N1B 2.523(2) .
C1A C2A 1.526(3) .
C1A C4A 1.534(3) 7_556
C1A C3A 1.537(3) .
C1A C5A 1.549(3) .
O2A C2A 1.432(3) .
O2A Mn1 2.2384(15) 7_556
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
O3A C3A 1.438(3) .
O3A Mn2 2.4179(16) 7_556
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
O4A C4A 1.423(3) .
C4A C1A 1.534(3) 7_556
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A C6A 1.531(4) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
N1B C21B 1.471(3) .
N1B C31B 1.472(3) .
N1B C41B 1.474(3) .
C21B C22B 1.514(4) .
C21B H21A 0.9900 .
C21B H21B 0.9900 .
C22B O23B 1.410(3) .
C22B H22A 0.9900 .
C22B H22B 0.9900 .
C31B C32B 1.516(4) .
C31B H31A 0.9900 .
C31B H31B 0.9900 .
C32B O33B 1.429(3) .
C32B H32A 0.9900 .
C32B H32B 0.9900 .
C41B C42B 1.514(4) .
C41B H41A 0.9900 .
C41B H41B 0.9900 .
C42B O43B 1.426(3) .
C42B H42A 0.9900 .
C42B H42B 0.9900 .
O1C C1C 1.267(3) .
O1C Mn3 2.4275(17) 7_556
C1C O2C 1.259(3) .
C1C C2C 1.509(4) .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
O1D C1D 1.258(3) .
C1D O2D 1.263(3) .
C1D C2D 1.505(3) .
C2D H2DA 0.9800 .
C2D H2DB 0.9800 .
C2D H2DC 0.9800 .
O1E C1E 1.252(3) 7_556
C1E O1E 1.252(3) 7_556
C1E O2E 1.268(3) .
C1E C2E 1.509(4) .
C2E H2EA 0.9800 .
C2E H2EB 0.9800 .
C2E H2EC 0.9800 .
N1S C2S 1.120(5) .
C2S C3S 1.436(5) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
