#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310037.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_4310037
loop_
_publ_author_name
'Cédric Desroches'
'Guillaume Pilet'
'Serguei A. Borshch'
'Stéphane Parola'
'Dominique Luneau'
_publ_contact_author_address
;
Cristallographie et Ingenierie Moleculaire
Laboratoire des Multimateriaux et Interfaces - UMR 5615
Universite Claude Bernard Lyon 1
Bat. Jules Raulin
43 Bd du 11 Novembre 1918
69622 Villeurbanne Cedex
FRANCE
;
_publ_contact_author_email       dominique.luneau@univ-lyon1.fr
_publ_contact_author_fax         '(+33)4 72 43 11 60'
_publ_contact_author_name        'Dominique Luneau'
_publ_contact_author_phone       '(+33)4 72 44 82 20'
_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         ' C20.00 H20.5 Mn1.00 O2.25 S2.00 '
_chemical_formula_sum            'C80 H82 Mn4 O9 S8'
_chemical_formula_weight         1663.8
_chemical_name_systematic
;
?
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-10-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.213(5)
_cell_length_b                   19.037(5)
_cell_length_c                   29.159(5)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     10110(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.05
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            12025
_diffrn_reflns_theta_full        27.886
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_min         1.277
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' ? '
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       ' cubic '
_exptl_crystal_F_000             2799.500
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0476
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2283
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.003635
_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:
 1.55 1.25 1.13
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1853
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0962
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                2235
_reflns_number_total             6507
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic050507gsi20050406_124748_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'I m m m '
_cod_original_formula_sum        ' C80.00 H82.00 Mn4.00 O9.00 S8.00 '
_cod_database_code               4310037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x,y,z
x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y,z
-x,y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
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_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 0.0000 0.08009(8) 0.0368 1.0000 Uani S T . . . .
Mn2 Mn 0.0000 -0.12298(12) 0.0000 0.0350 1.0000 Uani S T . . . .
Mn3 Mn -0.09186(11) 0.41270(8) 0.0000 0.0456 1.0000 Uani S T . . . .
S11 S -0.12055(18) 0.0000 0.13409(10) 0.0447 1.0000 Uani S T . . . .
S12 S -0.12088(17) -0.20455(12) 0.0000 0.0398 1.0000 Uani S T . . . .
S31 S -0.15099(14) 0.35502(10) -0.07618(8) 0.0499 1.0000 Uani . . . . . .
O11 O -0.0662(4) -0.0794(4) 0.0524(3) 0.0922 1.0000 Uani . . . . . .
O31 O 0.0000 0.3868(6) -0.0415(3) 0.0814 1.0000 Uani S T . . . .
O32 O -0.1169(7) 0.5000 -0.0418(3) 0.0727 1.0000 Uani S T . . . .
C11 C -0.1295(5) -0.1027(4) 0.0675(3) 0.0483 1.0000 Uani . . . . . .
C12 C -0.1632(4) -0.1611(4) 0.0477(2) 0.0363 1.0000 Uani . . . . . .
C13 C -0.2298(5) -0.1875(5) 0.0640(4) 0.0634 1.0000 Uani . . . . . .
C14 C -0.2623(6) -0.1588(6) 0.1033(5) 0.0815 1.0000 Uani . . . . . .
C15 C -0.2276(7) -0.0985(5) 0.1216(3) 0.0644 1.0000 Uani . . . . . .
C16 C -0.1629(5) -0.0735(4) 0.1054(3) 0.0440 1.0000 Uani . . . . . .
C17 C -0.3290(7) -0.1908(6) 0.1269(4) 0.1164 1.0000 Uani D . . . . .
C18 C -0.3018(11) -0.2326(10) 0.1690(7) 0.1800 1.0000 Uani D . . . . .
C19 C -0.3805(11) -0.1324(10) 0.1425(6) 0.1800 1.0000 Uani D . . . . .
C20 C -0.3700(11) -0.2408(10) 0.0936(7) 0.1800 1.0000 Uani D . . . . .
C31 C 0.0000 0.3498(6) -0.0803(4) 0.0551 1.0000 Uani S T . . . .
C32 C -0.0661(5) 0.3290(4) -0.1009(3) 0.0480 1.0000 Uani . . . . . .
C33 C -0.0652(6) 0.2841(4) -0.1379(3) 0.0592 1.0000 Uani . . . . . .
C34 C 0.0000 0.2632(6) -0.1587(4) 0.0607 1.0000 Uani S T . . . .
C35 C 0.0000 0.2146(6) -0.2013(4) 0.0749 1.0000 Uani DS T . . . .
C36 C 0.0000 0.1400(11) -0.1811(8) 0.1500 1.0000 Uani DS T . . . .
C37 C -0.0679(9) 0.2252(8) -0.2299(7) 0.1500 1.0000 Uani D . . . . .
C38 C -0.1501(8) 0.5000 -0.0813(4) 0.0523 1.0000 Uani S T . . . .
C39 C -0.1688(5) 0.5639(4) -0.1044(3) 0.0504 1.0000 Uani . . . . . .
C40 C -0.2055(6) 0.4391(5) -0.1453(4) 0.0692 1.0000 Uani . . . . . .
C41 C -0.2228(9) 0.5000 -0.1675(5) 0.0699 1.0000 Uani S T . . . .
C42 C -0.2566(14) 0.5000 -0.2173(7) 0.1500 1.0000 Uani DS T . . . .
C43 C -0.2772(17) 0.5748(10) -0.2324(12) 0.1500 0.5000 Uani D . . . . .
C44 C -0.3263(15) 0.4532(10) -0.2165(10) 0.1500 0.5000 Uani D . . . . .
C45 C -0.1994(15) 0.4686(12) -0.2510(10) 0.1500 0.5000 Uani D . . . . .
O98 O 0.0000 0.5000 0.1636(17) 0.1324 0.5000 Uiso S . . . . .
O99 O 0.269(2) 0.0000 0.0000 0.1024 0.5000 Uiso S . . . . .
H171 H -0.0679 0.1955 -0.2579 0.2160 0.5000 Uiso . . . . . .
H172 H -0.0677 0.2774 -0.2412 0.2160 0.5000 Uiso . . . . . .
H173 H -0.1133 0.2187 -0.2120 0.2160 0.5000 Uiso . . . . . .
H161 H 0.0000 0.1046 -0.2127 0.2160 1.0000 Uiso . . . . . .
H162 H 0.0393 0.1270 -0.1665 0.2160 0.5000 Uiso . . . . . .
H401 H -0.4176 -0.2563 0.1077 0.2160 1.0000 Uiso . . . . . .
H402 H -0.3403 -0.2774 0.0828 0.2160 1.0000 Uiso . . . . . .
H403 H -0.3877 -0.2103 0.0642 0.2160 1.0000 Uiso . . . . . .
H391 H -0.4280 -0.1507 0.1554 0.2160 1.0000 Uiso . . . . . .
H392 H -0.3567 -0.1009 0.1653 0.2160 1.0000 Uiso . . . . . .
H393 H -0.3965 -0.0993 0.1151 0.2160 1.0000 Uiso . . . . . .
H381 H -0.3463 -0.2550 0.1826 0.2160 1.0000 Uiso . . . . . .
H382 H -0.2689 -0.2699 0.1561 0.2160 1.0000 Uiso . . . . . .
H383 H -0.2776 -0.2007 0.1888 0.2160 1.0000 Uiso . . . . . .
H981 H 0.0000 0.4557 0.1503 0.0500 0.1250 Uiso . . . . . .
H991 H 0.3061 -0.0377 0.0000 0.0500 0.1250 Uiso . . . . . .
H982 H -0.0355 0.5000 0.1891 0.0500 0.1250 Uiso . . . . . .
H531 H -0.2192 0.3915 -0.1610 0.0500 1.0000 Uiso . . . . . .
H351 H -0.2437 -0.0788 0.1452 0.0500 1.0000 Uiso . . . . . .
H131 H -0.1123 0.2715 -0.1480 0.0500 1.0000 Uiso . . . . . .
H561 H -0.2976 0.5739 -0.2632 0.1585 0.5000 Uiso . . . . . .
H562 H -0.3101 0.4023 -0.2100 0.1585 0.5000 Uiso . . . . . .
H563 H -0.2287 0.6035 -0.2331 0.1585 0.5000 Uiso . . . . . .
H581 H -0.2262 0.4646 -0.2817 0.1800 0.5000 Uiso . . . . . .
H582 H -0.1939 0.4153 -0.2405 0.1800 0.5000 Uiso . . . . . .
H583 H -0.1664 0.5000 -0.2611 0.1800 1.0000 Uiso . . . . . .
H571 H -0.3537 0.4556 -0.2438 0.1800 0.5000 Uiso . . . . . .
H572 H -0.3179 0.5924 -0.2031 0.1800 0.5000 Uiso . . . . . .
H573 H -0.3634 0.4788 -0.1902 0.1800 0.5000 Uiso . . . . . .
H331 H -0.2475 -0.2285 0.0556 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
O11 . Mn1 . S11 . 75.94(17) yes
O11 . Mn1 . S11 13_555 133.8(3) yes
S11 . Mn1 . S11 13_555 108.71(15) yes
O11 . Mn1 . O11 13_555 134.7(5) yes
S11 . Mn1 . O11 13_555 133.8(3) yes
S11 13_555 Mn1 . O11 13_555 75.94(17) yes
O11 . Mn1 . O11 5_555 70.3(4) yes
S11 . Mn1 . O11 5_555 133.8(3) yes
S11 13_555 Mn1 . O11 5_555 75.94(17) yes
O11 13_555 Mn1 . O11 5_555 92.3(6) yes
O11 . Mn1 . O11 9_555 92.3(6) yes
S11 . Mn1 . O11 9_555 75.94(17) yes
S11 13_555 Mn1 . O11 9_555 133.8(3) yes
O11 13_555 Mn1 . O11 9_555 70.3(4) yes
O11 5_555 Mn1 . O11 9_555 134.7(5) yes
O11 . Mn2 . S12 . 76.15(17) yes
O11 . Mn2 . S12 5_555 133.8(3) yes
S12 . Mn2 . S12 5_555 109.61(14) yes
O11 . Mn2 . O11 10_555 133.8(4) yes
S12 . Mn2 . O11 10_555 133.8(3) yes
S12 5_555 Mn2 . O11 10_555 76.15(17) yes
O11 . Mn2 . O11 5_555 69.5(4) yes
S12 . Mn2 . O11 5_555 133.8(3) yes
S12 5_555 Mn2 . O11 5_555 76.15(17) yes
O11 10_555 Mn2 . O11 5_555 92.5(6) yes
O11 . Mn2 . O11 14_555 92.5(6) yes
S12 . Mn2 . O11 14_555 76.15(17) yes
S12 5_555 Mn2 . O11 14_555 133.8(3) yes
O11 10_555 Mn2 . O11 14_555 69.5(4) yes
O11 5_555 Mn2 . O11 14_555 133.8(4) yes
O32 . Mn3 . O31 . 91.4(5) yes
O32 . Mn3 . S31 . 76.07(18) yes
O31 . Mn3 . S31 . 75.57(17) yes
O32 . Mn3 . S31 14_555 135.1(3) yes
O31 . Mn3 . S31 14_555 133.5(4) yes
S31 . Mn3 . S31 14_555 110.60(12) yes
O32 . Mn3 . O32 14_555 70.5(4) yes
O31 . Mn3 . O32 14_555 133.0(4) yes
S31 . Mn3 . O32 14_555 135.1(3) yes
S31 14_555 Mn3 . O32 14_555 76.07(18) yes
O32 . Mn3 . O31 14_555 133.0(4) yes
O31 . Mn3 . O31 14_555 69.5(5) yes
S31 . Mn3 . O31 14_555 133.5(4) yes
S31 14_555 Mn3 . O31 14_555 75.57(17) yes
O32 14_555 Mn3 . O31 14_555 91.4(5) yes
C16 . S11 . Mn1 . 94.4(3) yes
C16 . S11 . C16 9_555 101.7(6) yes
Mn1 . S11 . C16 9_555 94.4(3) yes
C12 . S12 . Mn2 . 94.9(3) yes
C12 . S12 . C12 14_555 101.9(5) yes
Mn2 . S12 . C12 14_555 94.9(3) yes
C32 . S31 . Mn3 . 95.7(3) yes
C32 . S31 . C39 9_565 102.3(4) yes
Mn3 . S31 . C39 9_565 95.7(3) yes
C11 . O11 . Mn1 . 128.4(5) yes
C11 . O11 . Mn2 . 127.6(5) yes
Mn1 . O11 . Mn2 . 103.5(3) yes
C31 . O31 . Mn3 10_555 127.4(2) yes
C31 . O31 . Mn3 . 127.4(2) yes
Mn3 10_555 O31 . Mn3 . 104.0(3) yes
C38 . O32 . Mn3 9_565 127.7(2) yes
C38 . O32 . Mn3 . 127.7(2) yes
Mn3 9_565 O32 . Mn3 . 103.9(3) yes
C16 . C11 . C12 . 117.3(8) yes
C16 . C11 . O11 . 121.4(8) yes
C12 . C11 . O11 . 121.2(8) yes
C13 . C12 . C11 . 121.9(7) yes
C13 . C12 . S12 . 118.1(6) yes
C11 . C12 . S12 . 120.0(6) yes
H331 . C13 . C14 . 114.824 no
H331 . C13 . C12 . 122.862 no
C14 . C13 . C12 . 120.3(9) yes
C17 . C14 . C15 . 120.7(10) yes
C17 . C14 . C13 . 123.4(9) yes
C15 . C14 . C13 . 115.9(9) yes
H351 . C15 . C16 . 115.786 no
H351 . C15 . C14 . 121.152 no
C16 . C15 . C14 . 122.7(8) yes
C15 . C16 . C11 . 121.5(8) yes
C15 . C16 . S11 . 118.8(6) yes
C11 . C16 . S11 . 119.7(7) yes
C20 . C17 . C19 . 109.7(2) yes
C20 . C17 . C18 . 109.69(10) yes
C19 . C17 . C18 . 109.67(10) yes
C20 . C17 . C14 . 110.3(11) yes
C19 . C17 . C14 . 109.5(11) yes
C18 . C17 . C14 . 108.0(12) yes
H383 . C18 . H382 . 113.871 no
H383 . C18 . H381 . 114.143 no
H382 . C18 . H381 . 109.353 no
H383 . C18 . C17 . 107.725 no
H382 . C18 . C17 . 105.025 no
H381 . C18 . C17 . 105.998 no
H393 . C19 . H392 . 105.403 no
H393 . C19 . H391 . 104.693 no
H392 . C19 . H391 . 109.411 no
H393 . C19 . C17 . 112.308 no
H392 . C19 . C17 . 111.722 no
H391 . C19 . C17 . 112.821 no
H403 . C20 . H402 . 107.601 no
H403 . C20 . H401 . 102.980 no
H402 . C20 . H401 . 114.547 no
H403 . C20 . C17 . 108.082 no
H402 . C20 . C17 . 112.965 no
H401 . C20 . C17 . 109.967 no
C32 . C31 . O31 . 120.9(5) yes
C32 . C31 . C32 5_555 118.3(11) yes
O31 . C31 . C32 5_555 120.9(5) yes
C33 . C32 . C31 . 120.1(9) yes
C33 . C32 . S31 . 120.0(7) yes
C31 . C32 . S31 . 119.7(6) yes
H131 . C33 . C34 . 124.753 no
H131 . C33 . C32 . 113.252 no
C34 . C33 . C32 . 121.9(10) yes
C35 . C34 . C33 5_555 121.3(6) yes
C35 . C34 . C33 . 121.3(6) yes
C33 5_555 C34 . C33 . 117.2(11) yes
C37 . C35 . C36 . 109.7(2) yes
C37 . C35 . C37 5_555 110.5(17) yes
C36 . C35 . C37 5_555 109.7(2) yes
C37 . C35 . C34 . 111.3(9) yes
C36 . C35 . C34 . 104.2(13) yes
C37 5_555 C35 . C34 . 111.3(9) yes
H162 . C36 . H161 . 103.163 no
H162 . C36 . H162 5_555 110.901 no
H161 . C36 . H162 5_555 103.163 no
H162 . C36 . C35 . 116.779 no
H161 . C36 . C35 . 103.722 no
H162 5_555 C36 . C35 . 116.779 no
H173 . C37 . H172 . 106.779 no
H173 . C37 . H171 . 111.252 no
H172 . C37 . H171 . 106.370 no
H173 . C37 . C35 . 112.223 no
H172 . C37 . C35 . 107.465 no
H171 . C37 . C35 . 112.339 no
C39 . C38 . O32 . 121.8(6) yes
C39 . C38 . C39 9_565 116.4(11) yes
O32 . C38 . C39 9_565 121.8(6) yes
C40 9_565 C39 . C38 . 119.5(8) yes
C40 9_565 C39 . S31 9_565 121.8(7) yes
C38 . C39 . S31 9_565 118.5(7) yes
H531 . C40 . C41 . 118.168 no
H531 . C40 . C39 9_565 117.634 no
C41 . C40 . C39 9_565 124.2(9) yes
C42 . C41 . C40 9_565 121.8(6) yes
C42 . C41 . C40 . 121.8(6) yes
C40 9_565 C41 . C40 . 116.2(12) yes
C45 . C42 . C44 . 109.7(2) yes
C45 . C42 . C43 . 109.7(2) yes
C44 . C42 . C43 . 109.7(2) yes
C45 . C42 . C41 . 108.7(15) yes
C44 . C42 . C41 . 107.9(15) yes
C43 . C42 . C41 . 111.1(10) yes
C45 . C42 . C45 9_565 45.2(17) yes
C44 . C42 . C45 9_565 141.2(12) yes
C43 . C42 . C45 9_565 67.9(15) yes
C41 . C42 . C45 9_565 108.7(15) yes
C45 . C42 . C44 9_565 141.2(12) yes
C44 . C42 . C44 9_565 70.1(14) yes
C43 . C42 . C44 9_565 43.4(14) yes
C41 . C42 . C44 9_565 107.9(15) yes
C45 9_565 C42 . C44 9_565 109.7(2) yes
C45 . C42 . C43 9_565 67.9(15) yes
C44 . C42 . C43 9_565 43.4(14) yes
C43 . C42 . C43 9_565 135.7(19) yes
C41 . C42 . C43 9_565 111.1(10) yes
C45 9_565 C42 . C43 9_565 109.7(2) yes
C44 9_565 C42 . C43 9_565 109.7(2) yes
H572 . C43 . H563 . 113.432 no
H572 . C43 . H561 . 115.617 no
H563 . C43 . H561 . 108.654 no
H572 . C43 . C44 9_565 49.067 no
H563 . C43 . C44 9_565 156.923 no
H561 . C43 . C44 9_565 93.834 no
H572 . C43 . C45 9_565 151.477 no
H563 . C43 . C45 9_565 63.216 no
H561 . C43 . C45 9_565 90.925 no
C44 9_565 C43 . C45 9_565 123.1(20) yes
H572 . C43 . H562 9_565 9.731 no
H563 . C43 . H562 9_565 107.160 no
H561 . C43 . H562 9_565 112.771 no
C44 9_565 C43 . H562 9_565 57.375 no
C45 9_565 C43 . H562 9_565 156.297 no
H572 . C43 . C42 . 101.986 no
H563 . C43 . C42 . 106.576 no
H561 . C43 . C42 . 110.018 no
C44 9_565 C43 . C42 . 68.9(14) yes
C45 9_565 C43 . C42 . 56.4(10) yes
H562 9_565 C43 . C42 . 111.393 no
H573 . C44 . H571 . 103.571 no
H573 . C44 . H562 . 116.725 no
H571 . C44 . H562 . 110.686 no
H573 . C44 . C43 9_565 161.017 no
H571 . C44 . C43 9_565 95.397 no
H562 . C44 . C43 9_565 53.956 no
H573 . C44 . C44 9_565 64.535 no
H571 . C44 . C44 9_565 87.258 no
H562 . C44 . C44 9_565 160.101 no
C43 9_565 C44 . C44 9_565 117.9(15) yes
H573 . C44 . H572 9_565 102.038 no
H571 . C44 . H572 9_565 117.958 no
H562 . C44 . H572 9_565 14.723 no
C43 9_565 C44 . H572 9_565 67.610 no
C44 9_565 C44 . H572 9_565 154.291 no
H573 . C44 . C42 . 104.574 no
H571 . C44 . C42 . 113.268 no
H562 . C44 . C42 . 108.008 no
C43 9_565 C44 . C42 . 67.7(14) yes
C44 9_565 C44 . C42 . 54.9(7) yes
H572 9_565 C44 . C42 . 113.202 no
H583 . C45 . H582 . 131.758 no
H583 . C45 . H581 . 94.772 no
H582 . C45 . H581 . 103.058 no
H583 . C45 . C45 9_565 48.233 no
H582 . C45 . C45 9_565 162.330 no
H581 . C45 . C45 9_565 94.313 no
H583 . C45 . C43 9_565 166.210 no
H582 . C45 . C43 9_565 61.995 no
H581 . C45 . C43 9_565 81.201 no
C45 9_565 C45 . C43 9_565 118.6(9) yes
H583 . C45 . C42 . 113.645 no
H582 . C45 . C42 . 104.292 no
H581 . C45 . C42 . 105.284 no
C45 9_565 C45 . C42 . 67.4(9) yes
C43 9_565 C45 . C42 . 55.6(10) yes
H982 . O98 . H981 . 108.434 no
H982 . O98 . H981 9_565 108.434 no
H981 . O98 . H981 9_565 130.416 no
H982 . O98 . H982 5_555 82.108 no
H981 . O98 . H982 5_555 108.434 no
H981 9_565 O98 . H982 5_555 108.434 no
H991 . O99 . H991 9_555 93.311 no
C43 9_565 H562 . C44 . 68.668 no
C45 . H583 . C45 9_565 83.533 no
C44 9_565 H572 . C43 . 63.323 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 . O11 . 2.095(6) yes
Mn1 . S11 . 2.702(3) yes
Mn1 . S11 13_555 2.702(3) yes
Mn1 . O11 13_555 2.095(6) yes
Mn1 . O11 5_555 2.095(6) yes
Mn1 . O11 9_555 2.095(6) yes
Mn2 . O11 . 2.116(6) yes
Mn2 . S12 . 2.694(3) yes
Mn2 . S12 5_555 2.694(3) yes
Mn2 . O11 10_555 2.116(6) yes
Mn2 . O11 5_555 2.116(6) yes
Mn2 . O11 14_555 2.116(6) yes
Mn3 . O32 . 2.111(5) yes
Mn3 . O31 . 2.123(5) yes
Mn3 . S31 . 2.702(2) yes
Mn3 . S31 14_555 2.702(2) yes
Mn3 . O32 14_555 2.111(5) yes
Mn3 . O31 14_555 2.123(5) yes
S11 . C16 . 1.804(8) yes
S11 . C16 9_555 1.804(8) yes
S12 . C12 . 1.793(7) yes
S12 . C12 14_555 1.793(7) yes
S31 . C32 . 1.776(9) yes
S31 . C39 9_565 1.779(8) yes
O11 . C11 . 1.311(11) yes
O31 . C31 . 1.331(14) yes
O32 . C38 . 1.301(15) yes
C11 . C16 . 1.379(12) yes
C11 . C12 . 1.395(11) yes
C12 . C13 . 1.397(12) yes
C13 . H331 . 0.880 no
C13 . C14 . 1.400(15) yes
C14 . C17 . 1.524(14) yes
C14 . C15 . 1.415(15) yes
C15 . H351 . 0.836 no
C15 . C16 . 1.356(14) yes
C17 . C20 . 1.550(15) yes
C17 . C19 . 1.524(16) yes
C17 . C18 . 1.544(17) yes
C18 . H383 . 0.946 no
C18 . H382 . 1.002 no
C18 . H381 . 0.999 no
C19 . H393 . 1.057 no
C19 . H392 . 0.995 no
C19 . H391 . 1.005 no
C20 . H403 . 1.083 no
C20 . H402 . 0.938 no
C20 . H401 . 1.003 no
C31 . C32 . 1.403(10) yes
C31 . C32 5_555 1.403(10) yes
C32 . C33 . 1.378(11) yes
C33 . H131 . 0.938 no
C33 . C34 . 1.392(12) yes
C34 . C35 . 1.549(17) yes
C35 . C37 . 1.504(15) yes
C35 . C36 . 1.536(17) yes
C35 . C37 5_555 1.504(15) yes
C36 . H162 . 0.870 no
C36 . H161 . 1.142 no
C36 . H162 5_555 0.870 no
C37 . H173 . 0.987 no
C37 . H172 . 1.047 no
C37 . H171 . 0.992 no
C38 . C39 . 1.431(10) yes
C38 . C39 9_565 1.431(10) yes
C39 . C40 9_565 1.368(12) yes
C40 . H531 . 1.045 no
C40 . C41 . 1.366(11) yes
C41 . C42 . 1.575(19) yes
C42 . C45 . 1.553(18) yes
C42 . C44 . 1.550(18) yes
C42 . C43 . 1.538(18) yes
C42 . C45 9_565 1.553(18) yes
C42 . C44 9_565 1.550(18) yes
C42 . C43 9_565 1.538(18) yes
C43 . H572 . 1.180 no
C43 . H563 . 1.039 no
C43 . H561 . 0.971 no
C43 . C44 9_565 1.14(4) yes
C43 . C45 9_565 1.73(4) yes
C43 . H562 9_565 0.990 no
C44 . H573 . 1.132 no
C44 . H571 . 0.941 no
C44 . H562 . 1.031 no
C44 . C44 9_565 1.78(4) yes
C44 . H572 9_565 0.964 no
C45 . H583 . 0.897 no
C45 . H582 . 1.065 no
C45 . H581 . 1.021 no
C45 . C45 9_565 1.19(4) yes
O98 . H982 . 0.986 no
O98 . H981 . 0.928 no
O98 . H981 9_565 0.928 no
O98 . H982 5_555 0.986 no
O99 . H991 . 0.987 no
O99 . H991 9_555 0.987 no
