#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/98/1519893.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_1519893
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Skabara, Peter J.'
'Brechin, Euan'
_publ_section_title
;
 C34H36Mn3N3O19S2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              613
_journal_year                    2008
_chemical_formula_sum            'C34 H36 Mn3 N3 O19 S2'
_chemical_formula_weight         1019.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                96.11
_cell_angle_beta                 106.87
_cell_angle_gamma                114.86
_cell_formula_units_Z            2
_cell_length_a                   12.183
_cell_length_b                   12.325
_cell_length_c                   16.518
_cell_measurement_reflns_used    81173
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2077.726
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'Sheldrick, G.M. (2008). Acta Cryst. A64, 112-1'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48531
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+2.8470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                7810
_reflns_number_total             9473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-613.cif
_cod_data_source_block           2008src0895r
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Skabara, Peter J. and 
Brechin, Euan (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/613)

More at:
http://ecrystals.chem.soton.ac.uk/613/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        2077.8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519893
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4169(3) 0.9169(3) 0.31059(18) 0.0216(6) Uani 1 1 d . . .
C2 C 0.4787(3) 1.0465(3) 0.32232(19) 0.0262(6) Uani 1 1 d . . .
H2 H 0.5711 1.0916 0.3442 0.031 Uiso 1 1 calc R . .
C3 C 0.4073(3) 1.1090(3) 0.30265(19) 0.0306(7) Uani 1 1 d . . .
H3 H 0.4510 1.1963 0.3113 0.037 Uiso 1 1 calc R . .
C4 C 0.2719(4) 1.0450(3) 0.2703(2) 0.0329(7) Uani 1 1 d . . .
H4 H 0.2229 1.0879 0.2562 0.039 Uiso 1 1 calc R . .
C5 C 0.2091(3) 0.9176(3) 0.2588(2) 0.0284(6) Uani 1 1 d . . .
H5 H 0.1166 0.8740 0.2373 0.034 Uiso 1 1 calc R . .
C6 C 0.2790(3) 0.8520(3) 0.27830(18) 0.0211(6) Uani 1 1 d . . .
C7 C 0.2049(3) 0.7191(3) 0.26422(18) 0.0204(5) Uani 1 1 d . . .
H7 H 0.1126 0.6819 0.2379 0.024 Uiso 1 1 calc R . .
C8 C -0.0019(3) 0.2009(2) 0.31495(18) 0.0194(5) Uani 1 1 d . . .
C9 C -0.1392(3) 0.1360(3) 0.2844(2) 0.0255(6) Uani 1 1 d . . .
H9 H -0.1894 0.1636 0.2451 0.031 Uiso 1 1 calc R . .
C10 C -0.2008(3) 0.0322(3) 0.3115(2) 0.0304(7) Uani 1 1 d . . .
H10 H -0.2932 -0.0101 0.2910 0.036 Uiso 1 1 calc R . .
C11 C -0.1308(3) -0.0115(3) 0.3680(2) 0.0360(8) Uani 1 1 d . . .
H11 H -0.1748 -0.0825 0.3863 0.043 Uiso 1 1 calc R . .
C12 C 0.0029(3) 0.0489(3) 0.3972(2) 0.0315(7) Uani 1 1 d . . .
H12 H 0.0511 0.0181 0.4349 0.038 Uiso 1 1 calc R . .
C13 C 0.0693(3) 0.1560(2) 0.37184(18) 0.0198(5) Uani 1 1 d . . .
C14 C 0.2098(3) 0.2209(2) 0.41166(17) 0.0185(5) Uani 1 1 d . . .
H14 H 0.2517 0.1848 0.4489 0.022 Uiso 1 1 calc R . .
C15 C 0.7493(3) 0.4678(3) 0.42066(17) 0.0199(5) Uani 1 1 d . . .
C16 C 0.8037(3) 0.3877(3) 0.4302(2) 0.0260(6) Uani 1 1 d . . .
H16 H 0.7709 0.3218 0.4561 0.031 Uiso 1 1 calc R . .
C17 C 0.9051(3) 0.4040(3) 0.4021(2) 0.0331(7) Uani 1 1 d . . .
H17 H 0.9419 0.3497 0.4099 0.040 Uiso 1 1 calc R . .
C18 C 0.9534(3) 0.4979(3) 0.3631(2) 0.0363(8) Uani 1 1 d . . .
H18 H 1.0215 0.5069 0.3430 0.044 Uiso 1 1 calc R . .
C19 C 0.9023(3) 0.5782(3) 0.3535(2) 0.0341(7) Uani 1 1 d . . .
H19 H 0.9368 0.6437 0.3277 0.041 Uiso 1 1 calc R . .
C20 C 0.7991(3) 0.5649(3) 0.38155(19) 0.0246(6) Uani 1 1 d . . .
C21 C 0.7541(3) 0.6555(3) 0.3722(2) 0.0248(6) Uani 1 1 d . . .
H21 H 0.8028 0.7264 0.3555 0.030 Uiso 1 1 calc R . .
C22 C 0.3556(3) 0.3348(2) 0.21256(17) 0.0175(5) Uani 1 1 d . . .
C23 C 0.3605(3) 0.2740(3) 0.13352(18) 0.0208(6) Uani 1 1 d . . .
C24 C 0.2656(3) 0.2050(3) 0.05256(18) 0.0228(6) Uani 1 1 d . . .
C25 C 0.0700(3) 0.1361(4) -0.0648(2) 0.0433(9) Uani 1 1 d . . .
H25A H 0.0963 0.2067 -0.0914 0.052 Uiso 1 1 calc R . .
H25B H -0.0249 0.1001 -0.0785 0.052 Uiso 1 1 calc R . .
C26 C 0.0979(3) 0.0414(4) -0.1035(2) 0.0441(9) Uani 1 1 d . . .
H26A H 0.0709 -0.0292 -0.0771 0.053 Uiso 1 1 calc R . .
H26B H 0.0456 0.0100 -0.1673 0.053 Uiso 1 1 calc R . .
C27 C 0.3130(3) 0.1601(3) -0.00478(18) 0.0243(6) Uani 1 1 d . . .
C28 C 0.4436(3) 0.1949(3) 0.03130(18) 0.0246(6) Uani 1 1 d . . .
C29 C 0.5238(3) 0.1662(3) -0.0084(2) 0.0264(6) Uani 1 1 d . . .
C30 C 0.6574(3) 0.2125(3) 0.0280(2) 0.0299(7) Uani 1 1 d . . .
C31 C 0.8717(3) 0.3477(3) 0.1237(2) 0.0388(8) Uani 1 1 d . . .
H31A H 0.9229 0.3881 0.1870 0.047 Uiso 1 1 calc R . .
H31B H 0.8970 0.4114 0.0912 0.047 Uiso 1 1 calc R . .
C32 C 0.9023(3) 0.2473(4) 0.0951(2) 0.0400(8) Uani 1 1 d . . .
H32A H 0.9976 0.2825 0.1108 0.048 Uiso 1 1 calc R . .
H32B H 0.8745 0.1823 0.1261 0.048 Uiso 1 1 calc R . .
C33 C 0.7065(3) 0.1594(3) -0.0238(2) 0.0307(7) Uani 1 1 d . . .
C34 C 0.6117(3) 0.0750(3) -0.0985(2) 0.0332(7) Uani 1 1 d . . .
H34 H 0.6265 0.0306 -0.1412 0.040 Uiso 1 1 calc R . .
O1 O 0.49222(19) 0.86312(18) 0.32972(13) 0.0231(4) Uani 1 1 d . . .
O2 O 0.16832(17) 0.52412(17) 0.26512(13) 0.0193(4) Uani 1 1 d . . .
O3 O 0.05453(18) 0.30287(17) 0.29009(13) 0.0219(4) Uani 1 1 d . . .
O4 O 0.41305(17) 0.37511(16) 0.45145(11) 0.0152(4) Uani 1 1 d . . .
O5 O 0.65533(18) 0.45195(17) 0.45209(12) 0.0182(4) Uani 1 1 d . . .
O6 O 0.62745(18) 0.74501(17) 0.38271(13) 0.0201(4) Uani 1 1 d . . .
O7 O 0.39786(17) 0.54732(16) 0.36739(12) 0.0146(4) Uani 1 1 d . . .
O8 O 0.24982(18) 0.33603(18) 0.20764(12) 0.0214(4) Uani 1 1 d . . .
O9 O 0.45769(18) 0.37977(17) 0.28040(12) 0.0189(4) Uani 1 1 d . . .
O10 O 0.1384(2) 0.1803(2) 0.02897(13) 0.0294(5) Uani 1 1 d . . .
O11 O 0.2351(2) 0.0895(2) -0.09001(13) 0.0315(5) Uani 1 1 d . . .
O12 O 0.8364(2) 0.1927(2) 0.00117(15) 0.0386(6) Uani 1 1 d . . .
O13 O 0.7337(2) 0.2974(2) 0.10758(15) 0.0384(6) Uani 1 1 d . . .
O14 O 0.3311(4) 0.0018(4) 0.4869(2) 0.0799(12) Uani 1 1 d D . .
O15 O 0.2124(3) 0.4678(3) 0.0627(2) 0.0577(8) Uani 1 1 d D . .
O16 O 0.6732(3) 0.7125(3) 0.1820(2) 0.0570(8) Uani 1 1 d D . .
O17 O 0.6362(8) 0.5233(4) 0.0440(4) 0.060(2) Uani 0.50 1 d PD . .
O18 O 0.4396(2) 0.6336(2) 0.20826(15) 0.0354(5) Uani 1 1 d D . .
O19 O 0.9677(7) 0.4075(6) -0.0532(5) 0.0659(18) Uani 0.50 1 d PD . .
O20 O 0.4368(2) 0.76985(19) 0.47333(13) 0.0240(4) Uani 1 1 d D . .
S1 S 0.50886(7) 0.28297(7) 0.13887(4) 0.02269(15) Uani 1 1 d . . .
S2 S 0.46118(8) 0.05793(8) -0.10682(5) 0.03263(19) Uani 1 1 d . . .
N1 N 0.2555(2) 0.6483(2) 0.28496(14) 0.0172(4) Uani 1 1 d . . .
N2 N 0.2815(2) 0.3246(2) 0.39968(14) 0.0153(4) Uani 1 1 d . . .
N3 N 0.6511(2) 0.6455(2) 0.38523(14) 0.0170(4) Uani 1 1 d . . .
Mn1 Mn 0.52608(4) 0.49790(3) 0.40796(2) 0.01325(10) Uani 1 1 d . . .
Mn2 Mn 0.22833(4) 0.41804(3) 0.31757(2) 0.01413(10) Uani 1 1 d . . .
Mn3 Mn 0.44624(4) 0.70103(3) 0.34019(3) 0.01552(10) Uani 1 1 d . . .
H14A H 0.356(3) 0.030(3) 0.5420(13) 0.023 Uiso 1 1 d D . .
H14B H 0.332(4) -0.071(2) 0.489(2) 0.023 Uiso 1 1 d D . .
H15A H 0.199(3) 0.415(3) 0.0959(19) 0.023 Uiso 1 1 d D . .
H15B H 0.272(3) 0.466(3) 0.046(2) 0.023 Uiso 1 1 d D . .
H16A H 0.629(3) 0.653(2) 0.1290(15) 0.023 Uiso 1 1 d D . .
H16B H 0.697(3) 0.784(2) 0.165(2) 0.023 Uiso 1 1 d D . .
H17B H 0.714(3) 0.548(5) 0.077(4) 0.023 Uiso 0.50 1 d PD . .
H17C H 0.607(5) 0.571(4) 0.052(4) 0.023 Uiso 0.50 1 d PD . .
H18A H 0.373(2) 0.589(3) 0.1646(16) 0.023 Uiso 1 1 d D . .
H18B H 0.509(2) 0.657(3) 0.199(2) 0.023 Uiso 1 1 d D . .
H19A H 0.907(4) 0.337(3) -0.054(4) 0.023 Uiso 0.50 1 d PD . .
H19B H 1.036(4) 0.398(6) -0.041(5) 0.023 Uiso 0.50 1 d PD . .
H20A H 0.422(3) 0.716(2) 0.5021(19) 0.023 Uiso 1 1 d D . .
H20B H 0.510(2) 0.832(2) 0.499(2) 0.023 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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 C1 C2 117.7(3) . .
O1 C1 C6 124.0(2) . .
C2 C1 C6 118.3(3) . .
C3 C2 C1 121.3(3) . .
C2 C3 C4 120.4(3) . .
C5 C4 C3 119.3(3) . .
C4 C5 C6 121.5(3) . .
C5 C6 C1 119.3(3) . .
C5 C6 C7 117.5(3) . .
C1 C6 C7 123.3(2) . .
N1 C7 C6 124.4(3) . .
O3 C8 C13 122.9(2) . .
O3 C8 C9 118.6(3) . .
C13 C8 C9 118.4(3) . .
C10 C9 C8 120.0(3) . .
C9 C10 C11 121.5(3) . .
C12 C11 C10 119.4(3) . .
C11 C12 C13 120.7(3) . .
C8 C13 C12 119.8(3) . .
C8 C13 C14 122.5(2) . .
C12 C13 C14 117.5(3) . .
N2 C14 C13 123.8(3) . .
O5 C15 C16 118.5(3) . .
O5 C15 C20 122.7(2) . .
C16 C15 C20 118.8(3) . .
C17 C16 C15 120.5(3) . .
C18 C17 C16 121.0(3) . .
C19 C18 C17 119.6(3) . .
C18 C19 C20 121.0(3) . .
C15 C20 C19 119.0(3) . .
C15 C20 C21 123.2(2) . .
C19 C20 C21 117.7(3) . .
N3 C21 C20 123.5(3) . .
O9 C22 O8 125.9(2) . .
O9 C22 C23 116.0(2) . .
O8 C22 C23 118.1(2) . .
C24 C23 C22 131.6(3) . .
C24 C23 S1 110.8(2) . .
C22 C23 S1 117.6(2) . .
O10 C24 C23 124.3(3) . .
O10 C24 C27 123.0(2) . .
C23 C24 C27 112.7(3) . .
O10 C25 C26 111.4(3) . .
O11 C26 C25 112.6(3) . .
C28 C27 O11 122.9(3) . .
C28 C27 C24 114.2(2) . .
O11 C27 C24 122.9(3) . .
C27 C28 C29 128.9(3) . .
C27 C28 S1 109.9(2) . .
C29 C28 S1 121.2(2) . .
C30 C29 C28 126.6(3) . .
C30 C29 S2 109.6(2) . .
C28 C29 S2 123.6(2) . .
O13 C30 C29 123.1(3) . .
O13 C30 C33 123.4(3) . .
C29 C30 C33 113.5(3) . .
O13 C31 C32 110.9(3) . .
O12 C32 C31 110.8(3) . .
C34 C33 O12 125.1(3) . .
C34 C33 C30 112.5(3) . .
O12 C33 C30 122.4(3) . .
C33 C34 S2 111.6(2) . .
C1 O1 Mn3 128.81(18) . .
N1 O2 Mn2 118.45(15) . .
C8 O3 Mn2 132.84(18) . .
N2 O4 Mn1 113.04(14) . .
N2 O4 Mn1 113.88(13) . 2_666
Mn1 O4 Mn1 98.55(7) . 2_666
C15 O5 Mn1 124.09(17) . .
N3 O6 Mn3 114.14(15) . .
Mn2 O7 Mn3 122.28(10) . .
Mn2 O7 Mn1 114.61(9) . .
Mn3 O7 Mn1 118.78(9) . .
C22 O8 Mn2 122.04(17) . .
C22 O9 Mn1 135.47(17) . .
C24 O10 C25 111.9(2) . .
C27 O11 C26 110.8(2) . .
C33 O12 C32 110.4(2) . .
C30 O13 C31 112.2(2) . .
C28 S1 C23 92.50(14) . .
C34 S2 C29 92.79(15) . .
C7 N1 O2 115.5(2) . .
C7 N1 Mn3 126.37(19) . .
O2 N1 Mn3 118.08(16) . .
C14 N2 O4 113.3(2) . .
C14 N2 Mn2 128.72(18) . .
O4 N2 Mn2 117.97(15) . .
C21 N3 O6 117.1(2) . .
C21 N3 Mn1 124.7(2) . .
O6 N3 Mn1 118.20(15) . .
O5 Mn1 O7 178.08(8) . .
O5 Mn1 O4 89.84(8) . .
O7 Mn1 O4 89.84(8) . .
O5 Mn1 N3 90.94(9) . .
O7 Mn1 N3 89.01(8) . .
O4 Mn1 N3 168.97(8) . .
O5 Mn1 O9 91.91(8) . .
O7 Mn1 O9 90.01(7) . .
O4 Mn1 O9 96.00(8) . .
N3 Mn1 O9 94.97(8) . .
O5 Mn1 O4 91.09(7) . 2_666
O7 Mn1 O4 86.99(7) . 2_666
O4 Mn1 O4 81.45(7) . 2_666
N3 Mn1 O4 87.54(8) . 2_666
O9 Mn1 O4 176.06(7) . 2_666
O5 Mn1 Mn2 148.47(6) . .
O7 Mn1 Mn2 32.46(5) . .
O4 Mn1 Mn2 65.50(5) . .
N3 Mn1 Mn2 117.10(6) . .
O9 Mn1 Mn2 72.64(5) . .
O4 Mn1 Mn2 103.51(4) 2_666 .
O5 Mn1 Mn3 149.10(6) . .
O7 Mn1 Mn3 30.60(5) . .
O4 Mn1 Mn3 118.97(5) . .
N3 Mn1 Mn3 58.60(6) . .
O9 Mn1 Mn3 95.57(5) . .
O4 Mn1 Mn3 83.12(4) 2_666 .
Mn2 Mn1 Mn3 61.673(12) . .
O7 Mn2 O3 167.13(9) . .
O7 Mn2 O2 90.95(8) . .
O3 Mn2 O2 88.13(8) . .
O7 Mn2 N2 88.63(8) . .
O3 Mn2 N2 88.83(8) . .
O2 Mn2 N2 164.47(9) . .
O7 Mn2 O8 96.41(8) . .
O3 Mn2 O8 96.44(8) . .
O2 Mn2 O8 97.84(8) . .
N2 Mn2 O8 97.63(8) . .
O7 Mn2 Mn1 32.94(5) . .
O3 Mn2 Mn1 149.26(6) . .
O2 Mn2 Mn1 122.49(6) . .
N2 Mn2 Mn1 61.01(6) . .
O8 Mn2 Mn1 82.89(5) . .
O1 Mn3 O7 170.89(9) . .
O1 Mn3 O6 88.84(8) . .
O7 Mn3 O6 92.73(8) . .
O1 Mn3 N1 91.87(9) . .
O7 Mn3 N1 87.38(8) . .
O6 Mn3 N1 174.81(9) . .
O1 Mn3 O18 93.67(9) . .
O7 Mn3 O18 95.38(9) . .
O6 Mn3 O18 86.90(9) . .
N1 Mn3 O18 87.92(9) . .
O1 Mn3 O20 85.65(8) . .
O7 Mn3 O20 85.25(8) . .
O6 Mn3 O20 97.56(8) . .
N1 Mn3 O20 87.62(8) . .
O18 Mn3 O20 175.47(9) . .
O1 Mn3 Mn1 150.62(6) . .
O7 Mn3 Mn1 30.62(5) . .
O6 Mn3 Mn1 62.28(6) . .
N1 Mn3 Mn1 117.39(6) . .
O18 Mn3 Mn1 90.20(7) . .
O20 Mn3 Mn1 92.59(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.330(3) .
C1 C2 1.412(4) .
C1 C6 1.416(4) .
C2 C3 1.381(4) .
C3 C4 1.391(5) .
C4 C5 1.389(4) .
C5 C6 1.400(4) .
C6 C7 1.450(4) .
C7 N1 1.286(4) .
C8 O3 1.330(3) .
C8 C13 1.408(4) .
C8 C9 1.412(4) .
C9 C10 1.381(4) .
C10 C11 1.385(5) .
C11 C12 1.374(5) .
C12 C13 1.411(4) .
C13 C14 1.444(4) .
C14 N2 1.285(3) .
C15 O5 1.341(3) .
C15 C16 1.399(4) .
C15 C20 1.414(4) .
C16 C17 1.388(4) .
C17 C18 1.380(5) .
C18 C19 1.374(5) .
C19 C20 1.414(4) .
C20 C21 1.441(4) .
C21 N3 1.292(4) .
C22 O9 1.260(3) .
C22 O8 1.274(3) .
C22 C23 1.464(4) .
C23 C24 1.372(4) .
C23 S1 1.740(3) .
C24 O10 1.369(3) .
C24 C27 1.417(4) .
C25 O10 1.443(4) .
C25 C26 1.479(5) .
C26 O11 1.456(4) .
C27 C28 1.376(4) .
C27 O11 1.382(3) .
C28 C29 1.458(4) .
C28 S1 1.735(3) .
C29 C30 1.383(4) .
C29 S2 1.722(3) .
C30 O13 1.367(4) .
C30 C33 1.423(4) .
C31 O13 1.452(4) .
C31 C32 1.503(5) .
C32 O12 1.451(4) .
C33 C34 1.353(5) .
C33 O12 1.371(4) .
C34 S2 1.717(3) .
O1 Mn3 1.8771(19) .
O2 N1 1.380(3) .
O2 Mn2 1.9162(19) .
O3 Mn2 1.8660(19) .
O4 N2 1.393(3) .
O4 Mn1 1.9380(18) .
O4 Mn1 2.3756(18) 2_666
O5 Mn1 1.8717(18) .
O6 N3 1.375(3) .
O6 Mn3 1.9167(19) .
O7 Mn2 1.8571(17) .
O7 Mn3 1.8801(18) .
O7 Mn1 1.8815(18) .
O8 Mn2 2.1201(19) .
O9 Mn1 2.1357(18) .
O18 Mn3 2.214(2) .
O20 Mn3 2.324(2) .
N1 Mn3 2.007(2) .
N2 Mn2 2.009(2) .
N3 Mn1 1.979(2) .
Mn1 O4 2.3756(18) 2_666
Mn1 Mn2 3.1462(5) .
Mn1 Mn3 3.2374(5) .
