#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310038.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_4310038
loop_
_publ_author_name
'Cédric Desroches'
'Guillaume Pilet'
'Serguei A. Borshch'
'Stéphane Parola'
'Dominique Luneau'
_publ_section_title
;
Tetranuclear Manganese(II) Complexes of Thiacalixarene Macrocycles with
Trigonal Prismatic Six-Coordinate Geometries: Synthesis, Structure, and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9112
_journal_page_last               9120
_journal_paper_doi               10.1021/ic050507g
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         'C80 H80 Mn4 O16 S8'
_chemical_formula_sum            'C80 H80 Mn4 O16 S8'
_chemical_formula_weight         1773.8
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             05-04-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 115.176(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.046(5)
_cell_length_b                   19.536(5)
_cell_length_c                   15.777(5)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     9218(4)
_computing_cell_refinement
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
 COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
 SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16276
_diffrn_reflns_theta_full        26.119
_diffrn_reflns_theta_max         26.652
_diffrn_reflns_theta_min         1.661
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       ' cube '
_exptl_crystal_F_000             3369
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1199
_refine_ls_number_parameters     453
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.3037
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.013331
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)²]²
 Ai are:
 1.97 1.74 1.42
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2110
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.0994
_reflns_limit_h_max              37
_reflns_limit_h_min              -41
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2456
_reflns_number_total             9919
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic050507gsi20050406_124748_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/m 1 '
_cod_database_code               4310038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
_atom_site_attached_hydrogens
Mn1 Mn 0.0000 0.62073(14) 0.0000 0.0499 1.0000 Uani S T . . . .
Mn2 Mn -0.05189(10) 0.5000 0.0641(2) 0.0501 1.0000 Uani S T . . . .
Mn3 Mn -0.03615(7) 0.91565(11) -0.11258(16) 0.0500 1.0000 Uani . . . . . .
S11 S -0.1485(2) 0.5000 -0.0507(5) 0.0639 1.0000 Uani S T . . . .
S12 S -0.05991(16) 0.70305(19) -0.1561(4) 0.0713 1.0000 Uani . . . . . .
S13 S -0.0268(2) 0.5000 0.2668(6) 0.0689 1.0000 Uani S T . . . .
S31 S 0.00296(17) 0.8569(2) -0.2335(4) 0.0737 1.0000 Uani . . . . . .
S32 S 0.12102(17) 0.8577(2) 0.1444(3) 0.0675 1.0000 Uani . . . . . .
O11 O -0.0658(3) 0.5779(4) -0.0425(7) 0.0653 1.0000 Uani . . . . . .
O12 O -0.0016(3) 0.5784(5) 0.1260(7) 0.0634 1.0000 Uani . . . . . .
O13 O -0.1160(9) 0.5000 0.0389(19) 0.1576 1.0000 Uani S T . . . .
O14 O -0.0628(9) 0.5000 0.1940(17) 0.1269 1.0000 Uani S T . . . .
O15 O -0.0257(7) 0.7113(9) -0.0725(15) 0.1457 1.0000 Uani . . . . . .
O31 O 0.0331(3) 0.8936(5) -0.0258(7) 0.0528 1.0000 Uani . . . . . .
O32 O -0.0156(6) 1.0000 -0.1738(11) 0.0632 1.0000 Uani S T . . . .
O33 O 0.0783(5) 1.0000 0.1178(12) 0.0750 1.0000 Uani S T . . . .
O34 O 0.0919(9) 0.8555(12) 0.1779(19) 0.1982 1.0000 Uani . . . . . .
O35 O -0.0320(8) 0.8539(8) -0.2248(14) 0.1470 1.0000 Uani . . . . . .
C11 C 0.0163(4) 0.6005(7) 0.2113(12) 0.0554 1.0000 Uani . . . . . .
C12 C 0.0097(5) 0.5713(7) 0.2877(13) 0.0584 1.0000 Uani . . . . . .
C13 C 0.0307(5) 0.5939(8) 0.3799(11) 0.0682 1.0000 Uani . . . . . .
C14 C 0.0608(5) 0.6515(9) 0.4037(13) 0.0672 1.0000 Uani . . . . . .
C15 C 0.0651(5) 0.6818(9) 0.3301(13) 0.0647 1.0000 Uani . . . . . .
C16 C 0.0453(5) 0.6579(7) 0.2402(10) 0.0504 1.0000 Uani . . . . . .
C17 C 0.0842(5) 0.6762(8) 0.5014(9) 0.0843 1.0000 Uani D . . . . .
C18 C 0.0792(8) 0.6288(14) 0.571(2) 0.1500 1.0000 Uani D . . . . .
C19 C 0.1362(10) 0.6815(12) 0.5215(19) 0.1500 1.0000 Uani D . . . . .
C20 C 0.0668(8) 0.7463(14) 0.5090(15) 0.1568 1.0000 Uani D . . . . .
C21 C -0.1040(5) 0.6000(8) -0.1040(10) 0.0580 1.0000 Uani . . . . . .
C22 C -0.1449(5) 0.5715(7) -0.1155(10) 0.0515 1.0000 Uani . . . . . .
C23 C -0.1858(4) 0.5949(8) -0.1863(12) 0.0644 1.0000 Uani . . . . . .
C24 C -0.1874(5) 0.6504(8) -0.2418(12) 0.0614 1.0000 Uani . . . . . .
C25 C -0.1485(5) 0.6830(7) -0.2281(10) 0.0553 1.0000 Uani . . . . . .
C26 C -0.1072(5) 0.6563(7) -0.1634(10) 0.0549 1.0000 Uani . . . . . .
C27 C -0.2336(5) 0.6758(9) -0.3199(12) 0.1319 1.0000 Uani D . . . . .
C28 C -0.2742(9) 0.6353(12) -0.3263(16) 0.1319 1.0000 Uani D . . . . .
C29 C -0.2318(7) 0.6754(11) -0.4043(19) 0.1319 1.0000 Uani D . . . . .
C30 C -0.2370(7) 0.7524(13) -0.2897(17) 0.1319 1.0000 Uani D . . . . .
C31 C 0.1209(6) 1.0000 0.1371(16) 0.0552 1.0000 Uani S T . . . .
C32 C 0.1457(4) 0.9386(6) 0.1482(11) 0.0506 1.0000 Uani . . . . . .
C33 C 0.1923(5) 0.9394(8) 0.1770(12) 0.0716 1.0000 Uani . . . . . .
C34 C 0.2144(7) 1.0000 0.1890(18) 0.0727 1.0000 Uani S T . . . .
C35 C 0.2678(13) 1.0000 0.243(3) 0.1888 1.0000 Uani DS T . . . .
C36 C 0.2835(17) 1.0000 0.346(4) 0.1888 1.0000 Uani DS T . . . .
C37 C 0.2834(11) 0.931(2) 0.212(2) 0.1888 1.0000 Uani D . . . . .
C38 C 0.0600(4) 0.8545(7) -0.0452(11) 0.0438 1.0000 Uani . . . . . .
C39 C 0.0514(5) 0.8289(7) -0.1360(10) 0.0464 1.0000 Uani . . . . . .
C40 C 0.0792(5) 0.7865(7) -0.1493(10) 0.0516 1.0000 Uani . . . . . .
C41 C 0.1189(5) 0.7613(7) -0.0800(14) 0.0621 1.0000 Uani . . . . . .
C42 C 0.1304(5) 0.7846(7) 0.0095(13) 0.0579 1.0000 Uani . . . . . .
C43 C 0.1002(5) 0.8325(7) 0.0254(11) 0.0593 1.0000 Uani . . . . . .
C44 C 0.1477(4) 0.7114(6) -0.1093(10) 0.0837 1.0000 Uani D . . . . .
C45 C 0.1211(6) 0.6454(9) -0.1457(14) 0.0967 1.0000 Uani D . . . . .
C46 C 0.1594(5) 0.7415(8) -0.1833(11) 0.0793 1.0000 Uani D . . . . .
C47 C 0.1917(6) 0.6956(9) -0.0195(14) 0.0995 1.0000 Uani D . . . . .
C48 C 0.0036(7) 1.0000 -0.2246(15) 0.0527 1.0000 Uani S T . . . .
C49 C 0.0195(5) 0.9398(7) -0.2549(11) 0.0526 1.0000 Uani . . . . . .
C50 C 0.0434(4) 0.9413(7) -0.3061(11) 0.0509 1.0000 Uani . . . . . .
C51 C 0.0569(7) 1.0000 -0.3338(15) 0.0597 1.0000 Uani S T . . . .
C52 C 0.0847(15) 1.0000 -0.387(3) 0.1500 1.0000 Uani S T . . . .
C53 C 0.1250(10) 1.0573(15) -0.355(2) 0.1500 1.0000 Uani . . . . . .
C54 C 0.0629(18) 0.972(3) -0.480(4) 0.1500 0.5000 Uani . . . . . .
O99 O 0.6286(17) 0.0000 0.324(4) 0.1500 0.5000 Uani S T . . . .
O98 O -0.1383(16) 1.0000 0.079(4) 0.1500 0.5000 Uani S T . . . .
H161 H 0.3177 1.0000 0.3889 0.2266 1.0000 Uiso . . . . . .
H162 H 0.2729 1.0418 0.3780 0.2266 0.5000 Uiso . . . . . .
H163 H 0.2729 0.9582 0.3780 0.2266 0.5000 Uiso . . . . . .
H171 H 0.3166 0.9263 0.2442 0.2266 0.5000 Uiso . . . . . .
H172 H 0.2734 0.9305 0.1426 0.2266 0.5000 Uiso . . . . . .
H173 H 0.2698 0.8888 0.2289 0.2266 0.5000 Uiso . . . . . .
H291 H 0.1541 0.6979 0.5906 0.1800 1.0000 Uiso . . . . . .
H292 H 0.1404 0.7162 0.4808 0.1800 1.0000 Uiso . . . . . .
H293 H 0.1485 0.6367 0.5159 0.1800 1.0000 Uiso . . . . . .
H301 H 0.0790 0.7655 0.5742 0.1860 1.0000 Uiso . . . . . .
H302 H 0.0699 0.7810 0.4659 0.1860 1.0000 Uiso . . . . . .
H303 H 0.0312 0.7445 0.4888 0.1860 1.0000 Uiso . . . . . .
H281 H 0.0948 0.6444 0.6389 0.1483 1.0000 Uiso . . . . . .
H282 H 0.0461 0.6202 0.5594 0.1483 1.0000 Uiso . . . . . .
H283 H 0.0913 0.5796 0.5708 0.1483 1.0000 Uiso . . . . . .
H801 H -0.2675 0.7742 -0.3371 0.1542 1.0000 Uiso . . . . . .
H802 H -0.2132 0.7831 -0.2871 0.1542 1.0000 Uiso . . . . . .
H803 H -0.2393 0.7543 -0.2269 0.1542 1.0000 Uiso . . . . . .
H781 H -0.3020 0.6512 -0.3745 0.1542 1.0000 Uiso . . . . . .
H782 H -0.2753 0.6338 -0.2630 0.1542 1.0000 Uiso . . . . . .
H783 H -0.2693 0.5843 -0.3403 0.1542 1.0000 Uiso . . . . . .
H791 H -0.2604 0.6950 -0.4591 0.1542 1.0000 Uiso . . . . . .
H792 H -0.2065 0.7081 -0.4073 0.1542 1.0000 Uiso . . . . . .
H793 H -0.2260 0.6301 -0.4264 0.1542 1.0000 Uiso . . . . . .
H501 H 0.2116 0.6634 -0.0375 0.1286 1.0000 Uiso . . . . . .
H502 H 0.2099 0.7383 0.0068 0.1286 1.0000 Uiso . . . . . .
H503 H 0.1855 0.6727 0.0295 0.1286 1.0000 Uiso . . . . . .
H491 H 0.1782 0.7075 -0.1984 0.1145 1.0000 Uiso . . . . . .
H492 H 0.1770 0.7846 -0.1596 0.1145 1.0000 Uiso . . . . . .
H493 H 0.1318 0.7515 -0.2408 0.1145 1.0000 Uiso . . . . . .
H481 H 0.1384 0.6130 -0.1687 0.1319 1.0000 Uiso . . . . . .
H482 H 0.0918 0.6566 -0.2061 0.1319 1.0000 Uiso . . . . . .
H483 H 0.1127 0.6234 -0.1011 0.1319 1.0000 Uiso . . . . . .
H661 H 0.1370 1.0477 -0.4045 0.2625 0.5000 Uiso . . . . . .
H662 H 0.1457 1.0518 -0.2946 0.2625 0.5000 Uiso . . . . . .
H663 H 0.1103 1.1042 -0.3710 0.2625 0.5000 Uiso . . . . . .
H671 H 0.0876 0.9780 -0.5066 0.1211 0.5000 Uiso . . . . . .
H672 H 0.0550 0.9240 -0.4862 0.1211 0.5000 Uiso . . . . . .
H673 H 0.0369 0.9994 -0.5253 0.1211 1.0000 Uiso . . . . . .
H412 H 0.1596 0.7702 0.0613 0.0874 1.0000 Uiso . . . . . .
H414 H 0.0697 0.7692 -0.2175 0.0657 1.0000 Uiso . . . . . .
H212 H 0.0244 0.5718 0.4312 0.0755 1.0000 Uiso . . . . . .
H214 H 0.0837 0.7263 0.3414 0.0679 1.0000 Uiso . . . . . .
H114 H 0.2095 0.8945 0.1915 0.0769 0.5000 Uiso . . . . . .
H614 H 0.0525 0.8958 -0.3246 0.0591 0.5000 Uiso . . . . . .
H714 H -0.2152 0.5699 -0.1966 0.0691 1.0000 Uiso . . . . . .
H981 H -0.1506 0.9588 0.0814 0.0500 0.2500 Uiso . . . . . .
H991 H 0.6269 0.0114 0.3769 0.0500 0.5000 Uiso . . . . . .
H992 H 0.6604 0.0000 0.3400 0.0500 1.0000 Uiso . . . . . .
H751 H -0.1484 0.7388 -0.2696 0.0500 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'Mn  ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O15 . Mn1 . O12 . 131.5(6) yes
O15 . Mn1 . O11 . 92.2(6) yes
O12 . Mn1 . O11 . 73.9(4) yes
O15 . Mn1 . S12 . 24.7(5) yes
O12 . Mn1 . S12 . 135.5(3) yes
O11 . Mn1 . S12 . 73.6(3) yes
O15 . Mn1 . Mn2 . 129.0(5) yes
O12 . Mn1 . Mn2 . 40.0(2) yes
O11 . Mn1 . Mn2 . 40.0(3) yes
S12 . Mn1 . Mn2 . 113.47(10) yes
O15 . Mn1 . Mn2 5_555 125.4(5) yes
O12 . Mn1 . Mn2 5_555 103.0(3) yes
O11 . Mn1 . Mn2 5_555 102.3(3) yes
S12 . Mn1 . Mn2 5_555 112.94(11) yes
Mn2 . Mn1 . Mn2 5_555 89.35(11) yes
O15 . Mn1 . S12 5_555 88.1(6) yes
O12 . Mn1 . S12 5_555 73.0(3) yes
O11 . Mn1 . S12 5_555 135.5(3) yes
S12 . Mn1 . S12 5_555 112.70(19) yes
Mn2 . Mn1 . S12 5_555 112.94(11) yes
O15 . Mn1 . O15 5_555 63.5(11) yes
O12 . Mn1 . O15 5_555 89.1(6) yes
O11 . Mn1 . O15 5_555 128.5(5) yes
S12 . Mn1 . O15 5_555 88.1(6) yes
Mn2 . Mn1 . O15 5_555 125.4(5) yes
O15 . Mn1 . O11 5_555 128.5(5) yes
O12 . Mn1 . O11 5_555 88.9(4) yes
O11 . Mn1 . O11 5_555 134.3(5) yes
S12 . Mn1 . O11 5_555 135.5(3) yes
Mn2 . Mn1 . O11 5_555 102.3(3) yes
O15 . Mn1 . O12 5_555 89.1(6) yes
O12 . Mn1 . O12 5_555 135.3(5) yes
O11 . Mn1 . O12 5_555 88.9(4) yes
S12 . Mn1 . O12 5_555 73.0(3) yes
Mn2 . Mn1 . O12 5_555 103.0(3) yes
Mn2 5_555 Mn1 . S12 5_555 113.47(10) yes
Mn2 5_555 Mn1 . O15 5_555 129.0(5) yes
S12 5_555 Mn1 . O15 5_555 24.7(5) yes
Mn2 5_555 Mn1 . O11 5_555 40.0(3) yes
S12 5_555 Mn1 . O11 5_555 73.6(3) yes
O15 5_555 Mn1 . O11 5_555 92.2(6) yes
Mn2 5_555 Mn1 . O12 5_555 40.0(2) yes
S12 5_555 Mn1 . O12 5_555 135.5(3) yes
O15 5_555 Mn1 . O12 5_555 131.5(6) yes
O11 5_555 Mn1 . O12 5_555 73.9(4) yes
O14 . Mn2 . O13 . 66.8(10) yes
O14 . Mn2 . O12 . 88.8(6) yes
O13 . Mn2 . O12 . 129.8(4) yes
O14 . Mn2 . O11 . 130.5(4) yes
O13 . Mn2 . O11 . 89.3(6) yes
O12 . Mn2 . O11 . 73.8(4) yes
O14 . Mn2 . S13 . 23.2(7) yes
O13 . Mn2 . S13 . 90.0(8) yes
O12 . Mn2 . S13 . 72.7(3) yes
O11 . Mn2 . S13 . 135.4(3) yes
O14 . Mn2 . S11 . 90.5(7) yes
O13 . Mn2 . S11 . 23.6(8) yes
O12 . Mn2 . S11 . 134.9(3) yes
O11 . Mn2 . S11 . 72.8(3) yes
S13 . Mn2 . S11 . 113.7(2) yes
O14 . Mn2 . Mn1 2_565 126.0(3) yes
O13 . Mn2 . Mn1 2_565 125.9(4) yes
O12 . Mn2 . Mn1 2_565 104.1(3) yes
O11 . Mn2 . Mn1 2_565 103.2(3) yes
S13 . Mn2 . Mn1 2_565 112.85(10) yes
O14 . Mn2 . Mn1 . 126.0(3) yes
O13 . Mn2 . Mn1 . 125.9(4) yes
O12 . Mn2 . Mn1 . 40.2(3) yes
O11 . Mn2 . Mn1 . 39.7(2) yes
S13 . Mn2 . Mn1 . 112.85(10) yes
O14 . Mn2 . O12 6_565 88.8(6) yes
O13 . Mn2 . O12 6_565 129.8(4) yes
O12 . Mn2 . O12 6_565 90.2(5) yes
O11 . Mn2 . O12 6_565 135.7(4) yes
S13 . Mn2 . O12 6_565 72.7(3) yes
O14 . Mn2 . O11 6_565 130.5(4) yes
O13 . Mn2 . O11 6_565 89.3(6) yes
O12 . Mn2 . O11 6_565 135.7(4) yes
O11 . Mn2 . O11 6_565 89.2(6) yes
S13 . Mn2 . O11 6_565 135.4(3) yes
S11 . Mn2 . Mn1 2_565 112.38(11) yes
S11 . Mn2 . Mn1 . 112.38(11) yes
Mn1 2_565 Mn2 . Mn1 . 90.65(11) yes
S11 . Mn2 . O12 6_565 134.9(3) yes
Mn1 2_565 Mn2 . O12 6_565 40.2(3) yes
Mn1 . Mn2 . O12 6_565 104.1(3) yes
S11 . Mn2 . O11 6_565 72.8(3) yes
Mn1 2_565 Mn2 . O11 6_565 39.7(2) yes
Mn1 . Mn2 . O11 6_565 103.2(3) yes
O12 6_565 Mn2 . O11 6_565 73.8(4) yes
O35 . Mn3 . O32 . 85.4(6) yes
O35 . Mn3 . O31 . 89.3(7) yes
O32 . Mn3 . O31 . 89.2(5) yes
O35 . Mn3 . S31 . 21.7(6) yes
O32 . Mn3 . S31 . 72.6(4) yes
O31 . Mn3 . S31 . 72.2(3) yes
O35 . Mn3 . S32 5_555 92.0(6) yes
O32 . Mn3 . S32 5_555 133.9(4) yes
O31 . Mn3 . S32 5_555 136.9(3) yes
S31 . Mn3 . S32 5_555 113.47(16) yes
O35 . Mn3 . O34 5_555 68.4(11) yes
O32 . Mn3 . O34 5_555 126.7(9) yes
O31 . Mn3 . O34 5_555 133.5(7) yes
S31 . Mn3 . O34 5_555 90.0(8) yes
S32 5_555 Mn3 . O34 5_555 23.6(8) yes
O35 . Mn3 . O33 2_575 131.0(7) yes
O32 . Mn3 . O33 2_575 73.7(5) yes
O31 . Mn3 . O33 2_575 132.7(5) yes
S31 . Mn3 . O33 2_575 137.1(5) yes
S32 5_555 Mn3 . O33 2_575 74.0(3) yes
O35 . Mn3 . O31 5_555 134.9(5) yes
O32 . Mn3 . O31 5_555 135.0(5) yes
O31 . Mn3 . O31 5_555 75.0(4) yes
S31 . Mn3 . O31 5_555 136.2(3) yes
S32 5_555 Mn3 . O31 5_555 73.9(3) yes
O34 5_555 Mn3 . O33 2_575 89.5(8) yes
O34 5_555 Mn3 . O31 5_555 92.2(8) yes
O33 2_575 Mn3 . O31 5_555 86.7(5) yes
C22 . S11 . O13 . 112.5(8) yes
C22 . S11 . Mn2 . 92.0(5) yes
O13 . S11 . Mn2 . 35.6(11) yes
C22 . S11 . C22 6_565 104.8(9) yes
O13 . S11 . C22 6_565 112.5(8) yes
Mn2 . S11 . C22 6_565 92.0(5) yes
C26 . S12 . O15 . 118.7(9) yes
C26 . S12 . Mn1 . 91.9(5) yes
O15 . S12 . Mn1 . 40.7(8) yes
C26 . S12 . C16 5_555 101.7(6) yes
O15 . S12 . C16 5_555 113.8(9) yes
Mn1 . S12 . C16 5_555 93.1(5) yes
C12 . S13 . O14 . 118.3(8) yes
C12 . S13 . Mn2 . 93.2(7) yes
O14 . S13 . Mn2 . 44.5(11) yes
C12 . S13 . C12 6_565 103.0(9) yes
O14 . S13 . C12 6_565 118.3(8) yes
Mn2 . S13 . C12 6_565 93.2(7) yes
C49 . S31 . C39 . 102.0(7) yes
C49 . S31 . O35 . 116.4(10) yes
C39 . S31 . O35 . 115.9(11) yes
C49 . S31 . Mn3 . 91.3(6) yes
C39 . S31 . Mn3 . 92.4(5) yes
O35 . S31 . Mn3 . 41.5(9) yes
C43 . S32 . C32 . 104.6(7) yes
C43 . S32 . O34 . 114.0(14) yes
C32 . S32 . O34 . 115.7(12) yes
C43 . S32 . Mn3 5_555 90.8(5) yes
C32 . S32 . Mn3 5_555 93.2(4) yes
O34 . S32 . Mn3 5_555 40.1(11) yes
C21 . O11 . Mn1 . 129.5(9) yes
C21 . O11 . Mn2 . 129.2(10) yes
Mn1 . O11 . Mn2 . 100.3(4) yes
C11 . O12 . Mn2 . 129.0(10) yes
C11 . O12 . Mn1 . 130.4(9) yes
Mn2 . O12 . Mn1 . 99.8(4) yes
S11 . O13 . Mn2 . 120.7(16) yes
S13 . O14 . Mn2 . 112.3(16) yes
S12 . O15 . Mn1 . 114.6(10) yes
C38 . O31 . Mn3 . 127.9(8) yes
C38 . O31 . Mn3 5_555 127.2(9) yes
Mn3 . O31 . Mn3 5_555 100.4(4) yes
C48 . O32 . Mn3 . 130.3(3) yes
C48 . O32 . Mn3 6_575 130.3(3) yes
Mn3 . O32 . Mn3 6_575 99.4(7) yes
C31 . O33 . Mn3 5_555 129.0(4) yes
C31 . O33 . Mn3 2_575 129.0(4) yes
Mn3 5_555 O33 . Mn3 2_575 100.9(6) yes
S32 . O34 . Mn3 5_555 116.3(16) yes
S31 . O35 . Mn3 . 116.8(13) yes
C16 . C11 . C12 . 111.6(14) yes
C16 . C11 . O12 . 123.0(16) yes
C12 . C11 . O12 . 125.3(12) yes
C13 . C12 . C11 . 124.6(13) yes
C13 . C12 . S13 . 116.1(14) yes
C11 . C12 . S13 . 119.4(12) yes
H212 . C13 . C14 . 118.458 no
H212 . C13 . C12 . 121.334 no
C14 . C13 . C12 . 120.2(16) yes
C17 . C14 . C15 . 123.2(15) yes
C17 . C14 . C13 . 121.5(17) yes
C15 . C14 . C13 . 115.3(14) yes
H214 . C15 . C16 . 116.899 no
H214 . C15 . C14 . 119.133 no
C16 . C15 . C14 . 123.9(14) yes
C15 . C16 . C11 . 124.3(15) yes
C15 . C16 . S12 5_555 115.6(12) yes
C11 . C16 . S12 5_555 120.1(12) yes
C20 . C17 . C19 . 109.7(2) yes
C20 . C17 . C18 . 109.7(2) yes
C19 . C17 . C18 . 109.7(2) yes
C20 . C17 . C14 . 109.3(14) yes
C19 . C17 . C14 . 105.5(14) yes
C18 . C17 . C14 . 112.9(15) yes
H283 . C18 . H282 . 103.169 no
H283 . C18 . H281 . 105.018 no
H282 . C18 . H281 . 104.854 no
H283 . C18 . C17 . 113.867 no
H282 . C18 . C17 . 113.864 no
H281 . C18 . C17 . 114.866 no
H293 . C19 . H292 . 112.090 no
H293 . C19 . H291 . 106.984 no
H292 . C19 . H291 . 107.256 no
H293 . C19 . C17 . 111.837 no
H292 . C19 . C17 . 110.481 no
H291 . C19 . C17 . 107.934 no
H303 . C20 . H302 . 103.679 no
H303 . C20 . H301 . 103.182 no
H302 . C20 . H301 . 109.402 no
H303 . C20 . C17 . 110.579 no
H302 . C20 . C17 . 114.085 no
H301 . C20 . C17 . 114.791 no
C26 . C21 . C22 . 115.0(12) yes
C26 . C21 . O11 . 121.9(14) yes
C22 . C21 . O11 . 123.0(14) yes
C23 . C22 . C21 . 121.4(13) yes
C23 . C22 . S11 . 115.9(11) yes
C21 . C22 . S11 . 122.5(11) yes
H714 . C23 . C24 . 119.404 no
H714 . C23 . C22 . 119.269 no
C24 . C23 . C22 . 121.3(13) yes
C27 . C24 . C25 . 120.6(14) yes
C27 . C24 . C23 . 120.2(14) yes
C25 . C24 . C23 . 119.1(13) yes
H751 . C25 . C26 . 118.530 no
H751 . C25 . C24 . 121.690 no
C26 . C25 . C24 . 119.7(13) yes
C25 . C26 . C21 . 122.9(14) yes
C25 . C26 . S12 . 114.2(11) yes
C21 . C26 . S12 . 122.6(11) yes
C30 . C27 . C29 . 109.7(2) yes
C30 . C27 . C28 . 109.7(2) yes
C29 . C27 . C28 . 109.7(2) yes
C30 . C27 . C24 . 103.3(14) yes
C29 . C27 . C24 . 109.4(15) yes
C28 . C27 . C24 . 114.9(14) yes
H783 . C28 . H782 . 104.675 no
H783 . C28 . H781 . 108.866 no
H782 . C28 . H781 . 111.423 no
H783 . C28 . C27 . 107.304 no
H782 . C28 . C27 . 110.411 no
H781 . C28 . C27 . 113.669 no
H793 . C29 . H792 . 104.068 no
H793 . C29 . H791 . 106.041 no
H792 . C29 . H791 . 101.128 no
H793 . C29 . C27 . 116.225 no
H792 . C29 . C27 . 113.645 no
H791 . C29 . C27 . 114.150 no
H803 . C30 . H802 . 109.120 no
H803 . C30 . H801 . 103.341 no
H802 . C30 . H801 . 106.965 no
H803 . C30 . C27 . 111.465 no
H802 . C30 . C27 . 115.553 no
H801 . C30 . C27 . 109.601 no
C32 . C31 . O33 . 122.4(8) yes
C32 . C31 . C32 6_575 115.3(16) yes
O33 . C31 . C32 6_575 122.4(8) yes
C33 . C32 . C31 . 121.6(13) yes
C33 . C32 . S32 . 116.5(10) yes
C31 . C32 . S32 . 121.2(10) yes
H114 . C33 . C34 . 120.132 no
H114 . C33 . C32 . 119.625 no
C34 . C33 . C32 . 120.2(14) yes
C35 . C34 . C33 . 118.6(10) yes
C35 . C34 . C33 6_575 118.6(10) yes
C33 . C34 . C33 6_575 120.8(19) yes
C37 . C35 . C36 . 109.7(2) yes
C37 . C35 . C34 . 105.2(15) yes
C36 . C35 . C34 . 113(4) yes
C37 . C35 . C37 6_575 115(4) yes
C36 . C35 . C37 6_575 109.7(2) yes
C34 . C35 . C37 6_575 105.2(15) yes
H163 . C36 . H162 . 96.621 no
H163 . C36 . H161 . 99.878 no
H162 . C36 . H161 . 99.878 no
H163 . C36 . C35 . 118.287 no
H162 . C36 . C35 . 118.287 no
H161 . C36 . C35 . 119.612 no
H163 . C36 . H163 6_575 96.621 no
H161 . C36 . H163 6_575 99.878 no
C35 . C36 . H163 6_575 118.287 no
H162 . C36 . H162 6_575 96.621 no
H161 . C36 . H162 6_575 99.878 no
C35 . C36 . H162 6_575 118.287 no
H163 6_575 C36 . H162 6_575 96.621 no
H173 . C37 . H172 . 107.131 no
H173 . C37 . H171 . 106.651 no
H172 . C37 . H171 . 109.922 no
H173 . C37 . C35 . 111.037 no
H172 . C37 . C35 . 111.224 no
H171 . C37 . C35 . 110.716 no
C43 . C38 . C39 . 114.2(14) yes
C43 . C38 . O31 . 120.5(14) yes
C39 . C38 . O31 . 125.3(12) yes
C40 . C39 . C38 . 121.7(14) yes
C40 . C39 . S31 . 119.3(12) yes
C38 . C39 . S31 . 118.9(11) yes
H414 . C40 . C41 . 117.808 no
H414 . C40 . C39 . 116.352 no
C41 . C40 . C39 . 125.8(15) yes
C44 . C41 . C42 . 124.9(14) yes
C44 . C41 . C40 . 118.5(15) yes
C42 . C41 . C40 . 116.5(14) yes
H412 . C42 . C43 . 121.801 no
H412 . C42 . C41 . 119.777 no
C43 . C42 . C41 . 118.4(14) yes
C38 . C43 . S32 . 124.8(12) yes
C38 . C43 . C42 . 123.3(15) yes
S32 . C43 . C42 . 111.9(11) yes
C47 . C44 . C46 . 109.6(2) yes
C47 . C44 . C45 . 109.7(2) yes
C46 . C44 . C45 . 109.7(2) yes
C47 . C44 . C41 . 107.5(12) yes
C46 . C44 . C41 . 112.1(11) yes
C45 . C44 . C41 . 108.2(10) yes
H483 . C45 . H482 . 108.456 no
H483 . C45 . H481 . 111.360 no
H482 . C45 . H481 . 104.257 no
H483 . C45 . C44 . 113.632 no
H482 . C45 . C44 . 108.974 no
H481 . C45 . C44 . 109.706 no
H493 . C46 . H492 . 109.723 no
H493 . C46 . H491 . 109.463 no
H492 . C46 . H491 . 108.781 no
H493 . C46 . C44 . 110.472 no
H492 . C46 . C44 . 110.023 no
H491 . C46 . C44 . 108.344 no
H503 . C47 . H502 . 109.857 no
H503 . C47 . H501 . 107.989 no
H502 . C47 . H501 . 106.123 no
H503 . C47 . C44 . 112.072 no
H502 . C47 . C44 . 111.643 no
H501 . C47 . C44 . 108.909 no
C49 . C48 . O32 . 125.5(10) yes
C49 . C48 . C49 6_575 108(2) yes
O32 . C48 . C49 6_575 125.5(10) yes
C50 . C49 . C48 . 124.5(14) yes
C50 . C49 . S31 . 115.8(11) yes
C48 . C49 . S31 . 119.4(12) yes
H614 . C50 . C51 . 117.528 no
H614 . C50 . C49 . 118.187 no
C51 . C50 . C49 . 124.3(14) yes
C52 . C51 . C50 . 123.1(9) yes
C52 . C51 . C50 6_575 123.1(9) yes
C50 . C51 . C50 6_575 113.8(18) yes
C54 . C52 . C53 . 124(4) yes
C54 . C52 . C53 6_575 92(3) yes
C53 . C52 . C53 6_575 86(3) yes
C54 . C52 . C54 6_575 45(4) yes
C53 . C52 . C54 6_575 92(3) yes
C53 6_575 C52 . C54 6_575 124(4) yes
C54 . C52 . C51 . 115(4) yes
C53 . C52 . C51 . 116(3) yes
C53 6_575 C52 . C51 . 116(3) yes
C54 6_575 C52 . C51 . 115(4) yes
H663 . C53 . H662 . 115.616 no
H663 . C53 . H661 . 105.657 no
H662 . C53 . H661 . 113.967 no
H663 . C53 . C52 . 107.430 no
H662 . C53 . C52 . 112.906 no
H661 . C53 . C52 . 99.827 no
H673 . C54 . H672 . 109.603 no
H673 . C54 . H671 . 103.205 no
H672 . C54 . H671 . 106.938 no
H673 . C54 . C54 6_575 57.655 no
H672 . C54 . C54 6_575 165.782 no
H671 . C54 . C54 6_575 83.517 no
H673 . C54 . C52 . 114.847 no
H672 . C54 . C52 . 117.669 no
H671 . C54 . C52 . 102.966 no
C54 6_575 C54 . C52 . 68(2) yes
H673 . C54 . H673 6_575 1.192 no
H672 . C54 . H673 6_575 110.786 no
H671 . C54 . H673 6_575 102.862 no
C54 6_575 C54 . H673 6_575 56.464 no
C52 . C54 . H673 6_575 113.904 no
H992 . O99 . H991 . 104.357 no
H992 . O99 . H991 6_555 104.357 no
H991 . O99 . H991 6_555 28.850 no
H981 . O98 . H981 6_575 124.728 no
C54 . H673 . C54 6_575 65.881 no
H991 6_555 H991 . O99 . 75.575 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O15 . 2.081(19) yes
Mn1 . O12 . 2.173(11) yes
Mn1 . O11 . 2.154(9) yes
Mn1 . S12 . 2.902(6) yes
Mn1 . Mn2 . 3.317(3) yes
Mn1 . Mn2 5_555 3.317(3) yes
Mn1 . S12 5_555 2.902(6) yes
Mn1 . O15 5_555 2.081(19) yes
Mn1 . O11 5_555 2.154(9) yes
Mn1 . O12 5_555 2.173(11) yes
Mn2 . O14 . 2.23(2) yes
Mn2 . O13 . 1.98(3) yes
Mn2 . O12 . 2.164(9) yes
Mn2 . O11 . 2.167(10) yes
Mn2 . S13 . 2.943(9) yes
Mn2 . S11 . 2.925(7) yes
Mn2 . O12 6_565 2.164(9) yes
Mn2 . O11 6_565 2.167(10) yes
Mn3 . O35 . 2.19(2) yes
Mn3 . O32 . 2.160(11) yes
Mn3 . O31 . 2.153(9) yes
Mn3 . S31 . 2.953(7) yes
Mn3 . S32 5_555 2.864(6) yes
Mn3 . O34 5_555 2.06(3) yes
Mn3 . O33 2_575 2.137(10) yes
Mn3 . O31 5_555 2.186(10) yes
S11 . C22 . 1.764(15) yes
S11 . O13 . 1.36(3) yes
S11 . C22 6_565 1.764(15) yes
S12 . C26 . 1.772(15) yes
S12 . O15 . 1.33(2) yes
S12 . C16 5_555 1.820(15) yes
S13 . C12 . 1.780(15) yes
S13 . O14 . 1.25(3) yes
S13 . C12 6_565 1.780(15) yes
S31 . C49 . 1.788(14) yes
S31 . C39 . 1.770(16) yes
S31 . O35 . 1.22(2) yes
S32 . C43 . 1.773(16) yes
S32 . C32 . 1.767(13) yes
S32 . O34 . 1.28(3) yes
O11 . C21 . 1.294(15) yes
O12 . C11 . 1.293(18) yes
O31 . C38 . 1.303(15) yes
O32 . C48 . 1.22(2) yes
O33 . C31 . 1.31(2) yes
C11 . C16 . 1.419(19) yes
C11 . C12 . 1.43(2) yes
C12 . C13 . 1.39(2) yes
C13 . H212 . 1.014 no
C13 . C14 . 1.44(2) yes
C14 . C17 . 1.48(2) yes
C14 . C15 . 1.36(2) yes
C15 . H214 . 1.035 no
C15 . C16 . 1.37(2) yes
C17 . C20 . 1.51(3) yes
C17 . C19 . 1.61(3) yes
C17 . C18 . 1.50(3) yes
C18 . H283 . 1.041 no
C18 . H282 . 1.043 no
C18 . H281 . 1.017 no
C19 . H293 . 0.986 no
C19 . H292 . 0.983 no
C19 . H291 . 1.045 no
C20 . H303 . 1.079 no
C20 . H302 . 0.997 no
C20 . H301 . 1.004 no
C21 . C26 . 1.42(2) yes
C21 . C22 . 1.40(2) yes
C22 . C23 . 1.41(2) yes
C23 . H714 . 1.035 no
C23 . C24 . 1.38(2) yes
C24 . C27 . 1.581(19) yes
C24 . C25 . 1.367(19) yes
C25 . H751 . 1.271 no
C25 . C26 . 1.410(19) yes
C27 . C30 . 1.59(3) yes
C27 . C29 . 1.36(3) yes
C27 . C28 . 1.52(3) yes
C28 . H783 . 1.047 no
C28 . H782 . 1.016 no
C28 . H781 . 0.960 no
C29 . H793 . 1.000 no
C29 . H792 . 1.071 no
C29 . H791 . 1.044 no
C30 . H803 . 1.027 no
C30 . H802 . 0.977 no
C30 . H801 . 1.054 no
C31 . C32 . 1.419(15) yes
C31 . C32 6_575 1.419(15) yes
C32 . C33 . 1.41(2) yes
C33 . H114 . 1.017 no
C33 . C34 . 1.362(17) yes
C34 . C35 . 1.60(4) yes
C35 . C37 . 1.59(4) yes
C35 . C36 . 1.47(6) yes
C35 . C37 6_575 1.59(4) yes
C36 . H163 . 1.093 no
C36 . H162 . 1.093 no
C36 . H161 . 1.040 no
C36 . H163 6_575 1.093 no
C36 . H162 6_575 1.093 no
C37 . H173 . 1.035 no
C37 . H172 . 0.994 no
C37 . H171 . 1.000 no
C38 . C43 . 1.390(19) yes
C38 . C39 . 1.43(2) yes
C39 . C40 . 1.318(18) yes
C40 . H414 . 1.041 no
C40 . C41 . 1.39(2) yes
C41 . C44 . 1.564(19) yes
C41 . C42 . 1.37(2) yes
C42 . H412 . 1.001 no
C42 . C43 . 1.47(2) yes
C44 . C47 . 1.57(2) yes
C44 . C46 . 1.50(2) yes
C44 . C45 . 1.53(2) yes
C45 . H483 . 0.960 no
C45 . H482 . 1.052 no
C45 . H481 . 1.017 no
C46 . H493 . 0.994 no
C46 . H492 . 1.003 no
C46 . H491 . 1.006 no
C47 . H503 . 0.985 no
C47 . H502 . 1.010 no
C47 . H501 . 1.033 no
C48 . C49 . 1.45(2) yes
C48 . C49 6_575 1.45(2) yes
C49 . C50 . 1.35(2) yes
C50 . H614 . 1.020 no
C50 . C51 . 1.369(18) yes
C51 . C52 . 1.48(5) yes
C52 . C54 . 1.45(6) yes
C52 . C53 . 1.65(4) yes
C52 . C53 6_575 1.65(4) yes
C52 . C54 6_575 1.45(6) yes
C53 . H663 . 1.016 no
C53 . H662 . 0.913 no
C53 . H661 . 1.033 no
C54 . H673 . 1.007 no
C54 . H672 . 0.963 no
C54 . H671 . 1.068 no
C54 . C54 6_575 1.10(10) yes
C54 . H673 6_575 1.021 no
O99 . H992 . 0.968 no
O99 . H991 . 0.894 no
O99 . H991 6_555 0.894 no
O98 . H981 . 0.910 no
O98 . H981 6_575 0.910 no
H991 . H991 6_555 0.446 no
