#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208046.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_7208046
loop_
_publ_author_name
'Bhattacharya, Saurav'
'Ramanujachary, K. V.'
'Lofland, S. E.'
'Magdaleno, Travis'
'Natarajan, Srinivasan'
_publ_section_title
;
 Stabilization of O--Mn--O clusters (Mn5) in three dimensionally extended
 MOF structures: synthesis, structure and properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4323
_journal_paper_doi               10.1039/c2ce06386g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C84 H48 Cs2 Mn5 O36 S6'
_chemical_formula_weight         2366.10
_chemical_name_common            'Manganese Sulfonyldibenzoate'
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.080(4)
_cell_angle_beta                 93.353(4)
_cell_angle_gamma                118.627(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5500(6)
_cell_length_b                   12.9301(6)
_cell_length_c                   16.1279(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2149.9(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16812
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1171
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0576
_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)+(0.0529P)²+1.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                5712
_reflns_number_total             8429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06386g.txt
_cod_data_source_block           Compound(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2149.86(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208046
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 0.0000 0.5000 1.0000 0.0233(3) Uani 1 2 d S
Mn2 Mn -0.20059(8) 0.54498(9) 1.08793(5) 0.0221(2) Uani 1 1 d .
Mn3 Mn -1.11414(8) -0.34744(9) 0.29086(5) 0.0232(2) Uani 1 1 d .
Cs1 Cs -0.21030(5) 0.44983(5) 0.43779(3) 0.05122(17) Uani 1 1 d .
S1 S -0.54245(17) 0.28127(17) 0.52723(10) 0.0378(4) Uani 1 1 d .
S2 S 0.60968(14) 1.12146(15) 1.19048(10) 0.0263(3) Uani 1 1 d .
S3 S -0.09369(15) 0.91996(16) 0.79675(12) 0.0348(4) Uani 1 1 d .
O1 O -0.1471(4) 0.4570(4) 0.9042(3) 0.0352(11) Uani 1 1 d .
O2 O 0.0023(4) 0.6666(4) 1.0892(2) 0.0268(9) Uani 1 1 d .
O3 O 0.1215(4) 0.5765(4) 0.9097(2) 0.0271(9) Uani 1 1 d .
O4 O 0.7903(5) 0.7041(5) 1.1371(3) 0.0461(13) Uani 1 1 d .
O5 O -0.2960(4) 0.4760(5) 0.9589(3) 0.0449(13) Uani 1 1 d .
O6 O -0.6546(4) 0.5563(4) 0.8591(3) 0.0372(11) Uani 1 1 d .
O7 O -1.0389(4) -0.3009(4) 0.4203(2) 0.0337(11) Uani 1 1 d .
O8 O 0.0933(4) 0.5082(4) 0.7635(3) 0.0345(11) Uani 1 1 d .
O9 O 0.0392(4) 0.7452(4) 1.2363(3) 0.0329(10) Uani 1 1 d .
O10 O 0.8295(5) 0.7779(5) 1.2845(3) 0.0454(13) Uani 1 1 d .
O11 O -0.7016(4) 0.4837(4) 0.7126(3) 0.0367(11) Uani 1 1 d .
O12 O -0.8988(6) -0.3216(5) 0.4910(4) 0.078(2) Uani 1 1 d .
O13 O -0.4606(5) 0.2817(5) 0.4689(3) 0.0570(15) Uani 1 1 d .
O14 O -0.6025(5) 0.3513(5) 0.5253(3) 0.0539(15) Uani 1 1 d .
O15 O -0.0423(4) 1.0281(4) 0.8764(3) 0.0488(13) Uani 1 1 d .
O16 O -0.0818(4) 0.9362(5) 0.7133(3) 0.0485(13) Uani 1 1 d .
O17 O 0.6582(4) 1.2243(4) 1.2737(3) 0.0380(11) Uani 1 1 d .
O18 O 0.6211(4) 1.1482(4) 1.1099(3) 0.0375(11) Uani 1 1 d .
C1 C -0.2514(6) 0.4515(6) 0.8975(4) 0.0281(14) Uani 1 1 d .
C2 C -0.3233(6) 0.4076(6) 0.8036(4) 0.0259(14) Uani 1 1 d .
C3 C -0.2748(6) 0.3814(7) 0.7322(4) 0.0360(16) Uani 1 1 d .
H3 H -0.1974 0.3883 0.7408 0.043 Uiso 1 1 calc R
C4 C -0.3407(6) 0.3446(6) 0.6476(4) 0.0359(16) Uani 1 1 d .
H4 H -0.3075 0.3282 0.5989 0.043 Uiso 1 1 calc R
C5 C -0.4553(6) 0.3326(6) 0.6365(4) 0.0303(15) Uani 1 1 d .
C6 C -0.5086(6) 0.3558(7) 0.7068(4) 0.0346(16) Uani 1 1 d .
H6 H -0.5874 0.3456 0.6976 0.042 Uiso 1 1 calc R
C7 C -0.4399(6) 0.3950(7) 0.7922(4) 0.0361(16) Uani 1 1 d .
H7 H -0.4722 0.4125 0.8411 0.043 Uiso 1 1 calc R
C8 C -0.6560(6) 0.1245(6) 0.5073(4) 0.0311(15) Uani 1 1 d .
C9 C -0.6211(6) 0.0419(6) 0.5189(4) 0.0361(16) Uani 1 1 d .
H9 H -0.5372 0.0703 0.5375 0.043 Uiso 1 1 calc R
C10 C -0.7079(6) -0.0796(7) 0.5036(4) 0.0376(17) Uani 1 1 d .
H10 H -0.6826 -0.1332 0.5127 0.045 Uiso 1 1 calc R
C11 C -0.8342(6) -0.1262(6) 0.4744(4) 0.0304(14) Uani 1 1 d .
C12 C -0.8683(6) -0.0421(7) 0.4620(4) 0.0352(16) Uani 1 1 d .
H12 H -0.9519 -0.0710 0.4418 0.042 Uiso 1 1 calc R
C13 C -0.7818(7) 0.0811(6) 0.4789(4) 0.0368(16) Uani 1 1 d .
H13 H -0.8066 0.1358 0.4715 0.044 Uiso 1 1 calc R
C14 C -0.9291(7) -0.2577(7) 0.4619(4) 0.0345(16) Uani 1 1 d .
C15 C 0.0908(5) 0.5775(6) 0.8337(4) 0.0250(13) Uani 1 1 d .
C16 C 0.0492(6) 0.6667(6) 0.8266(4) 0.0288(14) Uani 1 1 d .
C17 C 0.0221(6) 0.6724(7) 0.7440(4) 0.0360(16) Uani 1 1 d .
H17 H 0.0296 0.6213 0.6941 0.043 Uiso 1 1 calc R
C18 C -0.0164(6) 0.7547(7) 0.7355(4) 0.0372(17) Uani 1 1 d .
H18 H -0.0305 0.7622 0.6808 0.045 Uiso 1 1 calc R
C19 C -0.0328(6) 0.8232(6) 0.8082(4) 0.0298(14) Uani 1 1 d .
C20 C -0.0067(6) 0.8194(7) 0.8914(4) 0.0376(17) Uani 1 1 d .
H20 H -0.0166 0.8691 0.9407 0.045 Uiso 1 1 calc R
C21 C 0.0338(6) 0.7408(6) 0.8995(4) 0.0318(15) Uani 1 1 d .
H21 H 0.0515 0.7370 0.9550 0.038 Uiso 1 1 calc R
C22 C -0.2529(6) 0.8210(6) 0.7926(4) 0.0290(14) Uani 1 1 d .
C23 C -0.3314(6) 0.7309(7) 0.7119(4) 0.0354(16) Uani 1 1 d .
H23 H -0.3022 0.7266 0.6601 0.042 Uiso 1 1 calc R
C24 C -0.4535(6) 0.6479(6) 0.7102(4) 0.0299(14) Uani 1 1 d .
H24 H -0.5076 0.5884 0.6565 0.036 Uiso 1 1 calc R
C25 C -0.4962(6) 0.6521(6) 0.7871(4) 0.0298(14) Uani 1 1 d .
C26 C -0.4159(6) 0.7441(6) 0.8668(4) 0.0330(15) Uani 1 1 d .
H26 H -0.4451 0.7489 0.9186 0.040 Uiso 1 1 calc R
C27 C -0.2953(6) 0.8269(7) 0.8702(4) 0.0386(17) Uani 1 1 d .
H27 H -0.2419 0.8869 0.9239 0.046 Uiso 1 1 calc R
C28 C -0.6284(6) 0.5579(6) 0.7864(4) 0.0286(14) Uani 1 1 d .
C29 C 0.0745(6) 0.7443(6) 1.1657(4) 0.0255(13) Uani 1 1 d .
C30 C 0.2078(5) 0.8398(6) 1.1716(4) 0.0239(13) Uani 1 1 d .
C31 C 0.2800(6) 0.9343(6) 1.2506(4) 0.0335(15) Uani 1 1 d .
H31 H 0.2457 0.9390 1.3001 0.040 Uiso 1 1 calc R
C32 C 0.4020(6) 1.0221(6) 1.2580(4) 0.0320(15) Uani 1 1 d .
H32 H 0.4506 1.0851 1.3121 0.038 Uiso 1 1 calc R
C33 C 0.4513(5) 1.0154(5) 1.1835(3) 0.0213(12) Uani 1 1 d .
C34 C 0.3802(6) 0.9218(6) 1.1030(4) 0.0300(14) Uani 1 1 d .
H34 H 0.4142 0.9179 1.0533 0.036 Uiso 1 1 calc R
C35 C 0.2578(6) 0.8340(6) 1.0972(4) 0.0302(14) Uani 1 1 d .
H35 H 0.2089 0.7709 1.0432 0.036 Uiso 1 1 calc R
C36 C 0.6777(6) 1.0311(6) 1.1953(4) 0.0281(14) Uani 1 1 d .
C37 C 0.7204(7) 1.0334(7) 1.2769(4) 0.0383(17) Uani 1 1 d .
H37 H 0.7216 1.0887 1.3286 0.046 Uiso 1 1 calc R
C38 C 0.7614(7) 0.9525(7) 1.2810(4) 0.0396(18) Uani 1 1 d .
H38 H 0.7897 0.9530 1.3358 0.047 Uiso 1 1 calc R
C39 C 0.7606(6) 0.8712(6) 1.2042(4) 0.0300(14) Uani 1 1 d .
C40 C 0.7215(7) 0.8729(7) 1.1244(4) 0.0395(17) Uani 1 1 d .
H40 H 0.7223 0.8188 1.0729 0.047 Uiso 1 1 calc R
C41 C 0.6801(7) 0.9539(7) 1.1179(4) 0.0398(18) Uani 1 1 d .
H41 H 0.6550 0.9556 1.0631 0.048 Uiso 1 1 calc R
C42 C 0.7973(6) 0.7797(6) 1.2107(5) 0.0396(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Mn1 O1 180.0(0) 2_567 .
O1 Mn1 O2 93.24(15) 2_567 2_567
O1 Mn1 O2 86.76(15) . 2_567
O1 Mn1 O2 86.76(15) 2_567 .
O1 Mn1 O2 93.24(15) . .
O2 Mn1 O2 180.0(0) 2_567 .
O1 Mn1 O3 94.24(16) 2_567 .
O1 Mn1 O3 85.76(16) . .
O2 Mn1 O3 76.56(15) 2_567 .
O2 Mn1 O3 103.44(15) . .
O1 Mn1 O3 85.76(16) 2_567 2_567
O1 Mn1 O3 94.24(16) . 2_567
O2 Mn1 O3 103.44(15) 2_567 2_567
O2 Mn1 O3 76.56(15) . 2_567
O3 Mn1 O3 180.0(0) . 2_567
O1 Mn1 Mn2 68.91(12) 2_567 2_567
O1 Mn1 Mn2 111.09(12) . 2_567
O2 Mn1 Mn2 45.41(11) 2_567 2_567
O2 Mn1 Mn2 134.59(11) . 2_567
O3 Mn1 Mn2 44.71(9) . 2_567
O3 Mn1 Mn2 135.29(9) 2_567 2_567
O1 Mn1 Mn2 111.09(12) 2_567 .
O1 Mn1 Mn2 68.91(12) . .
O2 Mn1 Mn2 134.59(11) 2_567 .
O2 Mn1 Mn2 45.41(11) . .
O3 Mn1 Mn2 135.29(9) . .
O3 Mn1 Mn2 44.71(9) 2_567 .
Mn2 Mn1 Mn2 180.0(0) 2_567 .
O4 Mn2 O5 100.9(2) 1_455 .
O4 Mn2 O6 92.7(2) 1_455 2_467
O5 Mn2 O6 99.07(19) . 2_467
O4 Mn2 O3 153.71(17) 1_455 2_567
O5 Mn2 O3 104.09(17) . 2_567
O6 Mn2 O3 91.48(17) 2_467 2_567
O4 Mn2 O2 89.23(18) 1_455 .
O5 Mn2 O2 106.02(18) . .
O6 Mn2 O2 154.00(15) 2_467 .
O3 Mn2 O2 76.08(15) 2_567 .
O4 Mn2 Mn3 70.15(14) 1_455 1_666
O5 Mn2 Mn3 165.85(13) . 1_666
O6 Mn2 Mn3 71.18(12) 2_467 1_666
O3 Mn2 Mn3 86.76(10) 2_567 1_666
O2 Mn2 Mn3 85.20(10) . 1_666
O4 Mn2 Mn1 131.54(15) 1_455 .
O5 Mn2 Mn1 83.64(13) . .
O6 Mn2 Mn1 134.67(13) 2_467 .
O3 Mn2 Mn1 45.06(11) 2_567 .
O2 Mn2 Mn1 44.45(10) . .
Mn3 Mn2 Mn1 110.51(3) 1_666 .
O7 Mn3 O10 107.37(19) . 1_344
O7 Mn3 O11 97.74(17) . 2_356
O10 Mn3 O11 90.75(19) 1_344 2_356
O7 Mn3 O9 105.18(17) . 1_444
O10 Mn3 O9 90.18(18) 1_344 1_444
O11 Mn3 O9 155.64(17) 2_356 1_444
O7 Mn3 O8 97.89(16) . 2_456
O10 Mn3 O8 154.70(18) 1_344 2_456
O11 Mn3 O8 84.41(17) 2_356 2_456
O9 Mn3 O8 84.41(17) 1_444 2_456
O7 Mn3 Mn2 166.88(13) . 1_444
O10 Mn3 Mn2 85.46(14) 1_344 1_444
O11 Mn3 Mn2 84.54(12) 2_356 1_444
O9 Mn3 Mn2 71.27(11) 1_444 1_444
O8 Mn3 Mn2 69.38(11) 2_456 1_444
O7 Mn3 Cs1 51.05(13) . 1_445
O10 Mn3 Cs1 125.59(14) 1_344 1_445
O11 Mn3 Cs1 53.83(12) 2_356 1_445
O9 Mn3 Cs1 139.71(12) 1_444 1_445
O8 Mn3 Cs1 70.21(12) 2_456 1_445
Mn2 Mn3 Cs1 123.57(3) 1_444 1_445
O17 Cs1 O12 88.88(15) 1_444 2_456
O17 Cs1 O7 118.12(12) 1_444 1_665
O12 Cs1 O7 119.29(14) 2_456 1_665
O17 Cs1 O13 74.05(13) 1_444 .
O12 Cs1 O13 90.62(16) 2_456 .
O7 Cs1 O13 146.41(14) 1_665 .
O17 Cs1 O11 70.08(12) 1_444 2_466
O12 Cs1 O11 153.14(16) 2_456 2_466
O7 Cs1 O11 61.67(11) 1_665 2_466
O13 Cs1 O11 99.00(12) . 2_466
O17 Cs1 O12 125.81(15) 1_444 1_665
O12 Cs1 O12 80.38(15) 2_456 1_665
O7 Cs1 O12 39.17(11) 1_665 1_665
O13 Cs1 O12 157.54(14) . 1_665
O11 Cs1 O12 98.18(12) 2_466 1_665
O17 Cs1 C14 125.72(13) 1_444 1_665
O12 Cs1 C14 100.40(15) 2_456 1_665
O7 Cs1 C14 19.28(11) 1_665 1_665
O13 Cs1 C14 157.08(15) . 1_665
O11 Cs1 C14 80.11(13) 2_466 1_665
O12 Cs1 C14 20.03(12) 1_665 1_665
O17 Cs1 O8 64.45(11) 1_444 2_566
O12 Cs1 O8 107.32(15) 2_456 2_566
O7 Cs1 O8 55.14(10) 1_665 2_566
O13 Cs1 O8 133.82(11) . 2_566
O11 Cs1 O8 49.02(10) 2_466 2_566
O12 Cs1 O8 68.64(13) 1_665 2_566
C14 Cs1 O8 61.72(12) 1_665 2_566
O17 Cs1 Mn3 88.20(9) 1_444 1_665
O12 Cs1 Mn3 134.06(13) 2_456 1_665
O7 Cs1 Mn3 31.79(7) 1_665 1_665
O13 Cs1 Mn3 132.04(10) . 1_665
O11 Cs1 Mn3 33.50(8) 2_466 1_665
O12 Cs1 Mn3 64.87(9) 1_665 1_665
C14 Cs1 Mn3 48.02(9) 1_665 1_665
O8 Cs1 Mn3 33.34(6) 2_566 1_665
O17 Cs1 Cs1 113.40(8) 1_444 2_566
O12 Cs1 Cs1 43.57(11) 2_456 2_566
O7 Cs1 Cs1 75.84(8) 1_665 2_566
O13 Cs1 Cs1 130.74(10) . 2_566
O11 Cs1 Cs1 129.91(8) 2_466 2_566
O12 Cs1 Cs1 36.81(8) 1_665 2_566
C14 Cs1 Cs1 56.84(10) 1_665 2_566
O8 Cs1 Cs1 85.77(6) 2_566 2_566
Mn3 Cs1 Cs1 97.23(2) 1_665 2_566
O13 S1 O14 118.7(3) . .
O13 S1 C8 107.6(3) . .
O14 S1 C8 109.1(3) . .
O13 S1 C5 106.8(3) . .
O14 S1 C5 109.9(3) . .
C8 S1 C5 103.7(3) . .
O18 S2 O17 119.1(3) . .
O18 S2 C36 108.7(3) . .
O17 S2 C36 108.3(3) . .
O18 S2 C33 108.9(3) . .
O17 S2 C33 108.5(3) . .
C36 S2 C33 102.0(3) . .
O16 S3 O15 119.8(3) . .
O16 S3 C22 108.9(3) . .
O15 S3 C22 108.3(3) . .
O16 S3 C19 108.3(3) . .
O15 S3 C19 108.9(3) . .
C22 S3 C19 101.0(3) . .
C1 O1 Mn1 140.3(4) . .
C29 O2 Mn1 129.0(3) . .
C29 O2 Mn2 116.0(4) . .
Mn1 O2 Mn2 90.13(15) . .
C15 O3 Mn2 115.2(4) . 2_567
C15 O3 Mn1 129.2(4) . .
Mn2 O3 Mn1 90.24(14) 2_567 .
C42 O4 Mn2 140.4(5) . 1_655
C1 O5 Mn2 121.7(4) . .
C28 O6 Mn2 140.4(4) . 2_467
C14 O7 Mn3 132.6(4) . .
C14 O7 Cs1 109.3(4) . 1_445
Mn3 O7 Cs1 97.16(15) . 1_445
C15 O8 Mn3 143.0(4) . 2_456
C15 O8 Cs1 135.9(4) . 2_566
Mn3 O8 Cs1 76.44(12) 2_456 2_566
C29 O9 Mn3 143.6(4) . 1_666
C42 O10 Mn3 118.9(4) . 1_766
C28 O11 Mn3 118.8(4) . 2_356
C28 O11 Cs1 127.8(4) . 2_466
Mn3 O11 Cs1 92.68(14) 2_356 2_466
C14 O12 Cs1 172.2(5) . 2_456
C14 O12 Cs1 88.1(4) . 1_445
Cs1 O12 Cs1 99.62(15) 2_456 1_445
S1 O13 Cs1 142.0(3) . .
S2 O17 Cs1 172.5(3) . 1_666
O5 C1 O1 125.1(5) . .
O5 C1 C2 119.4(6) . .
O1 C1 C2 115.5(6) . .
C3 C2 C7 120.9(5) . .
C3 C2 C1 121.2(5) . .
C7 C2 C1 118.0(6) . .
C2 C3 C4 120.1(6) . .
C5 C4 C3 118.9(6) . .
C4 C5 C6 122.7(5) . .
C4 C5 S1 119.1(5) . .
C6 C5 S1 118.2(5) . .
C5 C6 C7 117.7(6) . .
C2 C7 C6 119.7(6) . .
C9 C8 C13 119.3(6) . .
C9 C8 S1 120.0(5) . .
C13 C8 S1 120.7(5) . .
C10 C9 C8 120.6(6) . .
C9 C10 C11 121.5(6) . .
C10 C11 C12 117.4(6) . .
C10 C11 C14 121.2(6) . .
C12 C11 C14 121.4(6) . .
C13 C12 C11 121.6(6) . .
C12 C13 C8 119.6(6) . .
O12 C14 O7 122.6(7) . .
O12 C14 C11 119.6(6) . .
O7 C14 C11 117.8(6) . .
O12 C14 Cs1 71.9(4) . 1_445
O7 C14 Cs1 51.4(3) . 1_445
C11 C14 Cs1 166.3(4) . 1_445
O8 C15 O3 123.6(5) . .
O8 C15 C16 117.4(5) . .
O3 C15 C16 119.0(5) . .
C21 C16 C17 119.0(5) . .
C21 C16 C15 122.1(5) . .
C17 C16 C15 118.9(6) . .
C16 C17 C18 120.1(6) . .
C19 C18 C17 118.8(6) . .
C18 C19 C20 122.3(6) . .
C18 C19 S3 119.3(5) . .
C20 C19 S3 118.4(5) . .
C21 C20 C19 118.4(6) . .
C20 C21 C16 121.3(6) . .
C27 C22 C23 121.0(6) . .
C27 C22 S3 119.9(5) . .
C23 C22 S3 118.9(5) . .
C24 C23 C22 118.6(6) . .
C25 C24 C23 120.8(6) . .
C24 C25 C26 119.3(6) . .
C24 C25 C28 121.1(6) . .
C26 C25 C28 119.6(6) . .
C27 C26 C25 121.0(6) . .
C26 C27 C22 119.3(6) . .
O6 C28 O11 124.9(6) . .
O6 C28 C25 117.2(6) . .
O11 C28 C25 117.8(6) . .
O9 C29 O2 123.0(6) . .
O9 C29 C30 117.4(5) . .
O2 C29 C30 119.5(5) . .
C31 C30 C35 119.6(6) . .
C31 C30 C29 120.0(6) . .
C35 C30 C29 120.4(5) . .
C30 C31 C32 121.2(6) . .
C31 C32 C33 118.9(6) . .
C34 C33 C32 121.0(6) . .
C34 C33 S2 118.2(5) . .
C32 C33 S2 120.7(5) . .
C33 C34 C35 119.2(6) . .
C34 C35 C30 120.2(6) . .
C41 C36 C37 121.4(6) . .
C41 C36 S2 119.7(5) . .
C37 C36 S2 118.8(5) . .
C36 C37 C38 119.3(6) . .
C39 C38 C37 120.3(6) . .
C40 C39 C38 119.5(6) . .
C40 C39 C42 121.5(6) . .
C38 C39 C42 119.0(6) . .
C39 C40 C41 121.7(6) . .
C36 C41 C40 117.8(6) . .
O10 C42 O4 124.0(6) . .
O10 C42 C39 120.1(6) . .
O4 C42 C39 115.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.077(4) 2_567
Mn1 O1 2.077(4) .
Mn1 O2 2.220(4) 2_567
Mn1 O2 2.220(4) .
Mn1 O3 2.244(4) .
Mn1 O3 2.244(4) 2_567
Mn1 Mn2 3.1703(9) 2_567
Mn1 Mn2 3.1703(9) .
Mn2 O4 2.051(5) 1_455
Mn2 O5 2.053(4) .
Mn2 O6 2.067(5) 2_467
Mn2 O3 2.230(4) 2_567
Mn2 O2 2.258(4) .
Mn2 Mn3 3.0725(11) 1_666
Mn3 O7 2.035(4) .
Mn3 O10 2.078(4) 1_344
Mn3 O11 2.117(5) 2_356
Mn3 O9 2.118(4) 1_444
Mn3 O8 2.167(4) 2_456
Mn3 Mn2 3.0725(11) 1_444
Mn3 Cs1 3.8324(10) 1_445
Cs1 O17 2.973(4) 1_444
Cs1 O12 2.998(5) 2_456
Cs1 O7 3.004(4) 1_665
Cs1 O13 3.014(5) .
Cs1 O11 3.097(4) 2_466
Cs1 O12 3.448(6) 1_665
Cs1 C14 3.626(7) 1_665
Cs1 O8 3.709(4) 2_566
Cs1 Mn3 3.8324(10) 1_665
Cs1 Cs1 4.9326(10) 2_566
S1 O13 1.432(5) .
S1 O14 1.434(5) .
S1 C8 1.749(7) .
S1 C5 1.781(6) .
S2 O18 1.433(4) .
S2 O17 1.442(4) .
S2 C36 1.759(6) .
S2 C33 1.766(6) .
S3 O16 1.424(5) .
S3 O15 1.437(5) .
S3 C22 1.767(6) .
S3 C19 1.792(6) .
O1 C1 1.273(7) .
O2 C29 1.290(7) .
O3 C15 1.270(6) .
O3 Mn2 2.230(4) 2_567
O4 C42 1.278(8) .
O4 Mn2 2.051(4) 1_655
O5 C1 1.206(7) .
O6 C28 1.238(7) .
O6 Mn2 2.067(5) 2_467
O7 C14 1.269(7) .
O7 Cs1 3.004(4) 1_445
O8 C15 1.246(7) .
O8 Mn3 2.167(4) 2_456
O8 Cs1 3.709(4) 2_566
O9 C29 1.245(7) .
O9 Mn3 2.118(4) 1_666
O10 C42 1.246(8) .
O10 Mn3 2.078(4) 1_766
O11 C28 1.256(7) .
O11 Mn3 2.117(5) 2_356
O11 Cs1 3.097(4) 2_466
O12 C14 1.243(8) .
O12 Cs1 2.998(5) 2_456
O12 Cs1 3.448(6) 1_445
O17 Cs1 2.973(4) 1_666
C1 C2 1.517(7) .
C2 C3 1.369(8) .
C2 C7 1.387(8) .
C3 C4 1.379(8) .
C4 C5 1.367(9) .
C5 C6 1.384(9) .
C6 C7 1.397(8) .
C8 C9 1.385(9) .
C8 C13 1.393(9) .
C9 C10 1.353(9) .
C10 C11 1.392(9) .
C11 C12 1.400(9) .
C11 C14 1.479(9) .
C12 C13 1.363(9) .
C14 Cs1 3.626(7) 1_445
C15 C16 1.503(8) .
C16 C21 1.385(8) .
C16 C17 1.386(8) .
C17 C18 1.397(8) .
C18 C19 1.353(9) .
C19 C20 1.383(8) .
C20 C21 1.368(8) .
C22 C27 1.384(9) .
C22 C23 1.391(9) .
C23 C24 1.379(9) .
C24 C25 1.378(8) .
C25 C26 1.391(8) .
C25 C28 1.513(9) .
C26 C27 1.358(9) .
C29 C30 1.507(8) .
C30 C31 1.370(8) .
C30 C35 1.387(8) .
C31 C32 1.373(9) .
C32 C33 1.384(8) .
C33 C34 1.381(8) .
C34 C35 1.382(9) .
C36 C41 1.378(8) .
C36 C37 1.379(8) .
C37 C38 1.383(8) .
C38 C39 1.382(9) .
C39 C40 1.360(8) .
C39 C42 1.485(8) .
C40 C41 1.397(8) .
