#------------------------------------------------------------------------------
#$Date: 2017-09-27 15:12:17 +0200 (Wed 27 de Sep de 2017) $
#$Revision: 201370 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014503.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_7014503
loop_
_publ_author_name
'Bi, Yanfeng'
'Liao, Wuping'
'Wang, Xiaofei'
'Wang, Xinwu'
'Zhang, Hongjie'
_publ_section_title
;
 Mn(4)-hinged bithiacalix[4]arenes accommodating fullerenes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1849
_journal_page_last               1851
_journal_paper_doi               10.1039/c0dt00913j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         Mn4(C48H56O4S4)2
_chemical_formula_sum            'C96 H56 Mn4 O8 S8'
_chemical_formula_weight         1813.65
_chemical_name_common            Mn4(C48H28O4S4)2
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1007(8)
_cell_length_b                   21.8774(11)
_cell_length_c                   23.9036(12)
_cell_measurement_reflns_used    8766
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9644
_cell_measurement_theta_min      2.3889
_cell_volume                     7799.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9308
_exptl_absorpt_correction_T_min  0.8045
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                8381
_reflns_number_total             13720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00913J.TXT
_cod_data_source_block           compound_746728
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.29765(4) 0.20522(3) 0.27284(3) 0.02529(18) Uani 1 1 d . . .
Mn2 Mn 0.24261(4) 0.08724(3) 0.34713(3) 0.02445(18) Uani 1 1 d . . .
Mn3 Mn 0.21376(4) 0.00272(3) 0.23057(3) 0.02520(18) Uani 1 1 d . . .
Mn4 Mn 0.26866(4) 0.12156(3) 0.15726(3) 0.02508(18) Uani 1 1 d . . .
S1 S 0.09216(8) 0.10695(5) 0.39389(5) 0.0272(3) Uani 1 1 d . . .
S2 S 0.04366(8) -0.03537(5) 0.20170(5) 0.0277(3) Uani 1 1 d . . .
S3 S 0.13115(8) 0.16249(5) 0.07794(5) 0.0276(3) Uani 1 1 d . . .
S4 S 0.19277(8) 0.30248(5) 0.27294(5) 0.0271(3) Uani 1 1 d . . .
S5 S 0.37399(8) 0.04867(5) 0.42753(5) 0.0272(3) Uani 1 1 d . . .
S6 S 0.32804(7) -0.09277(5) 0.23446(5) 0.0265(3) Uani 1 1 d . . .
S7 S 0.42528(8) 0.10538(5) 0.11312(5) 0.0263(3) Uani 1 1 d . . .
S8 S 0.46046(8) 0.24724(5) 0.30495(5) 0.0262(3) Uani 1 1 d . . .
O1 O 0.20929(19) 0.17912(13) 0.32838(12) 0.0285(8) Uani 1 1 d . . .
O2 O 0.13773(18) 0.05477(14) 0.28407(12) 0.0293(8) Uani 1 1 d . . .
O3 O 0.16459(19) 0.05659(13) 0.15874(12) 0.0278(7) Uani 1 1 d . . .
O4 O 0.19619(19) 0.18732(13) 0.20151(12) 0.0271(7) Uani 1 1 d . . .
O5 O 0.36172(18) 0.13166(13) 0.32605(12) 0.0261(7) Uani 1 1 d . . .
O6 O 0.28430(19) 0.00354(13) 0.31448(12) 0.0280(7) Uani 1 1 d . . .
O7 O 0.32808(18) 0.03964(13) 0.19765(13) 0.0280(7) Uani 1 1 d . . .
O8 O 0.36425(18) 0.17820(13) 0.20490(12) 0.0273(7) Uani 1 1 d . . .
C1 C 0.1387(3) 0.2097(2) 0.33857(19) 0.0248(11) Uani 1 1 d . . .
C2 C 0.1219(3) 0.2699(2) 0.31851(18) 0.0232(10) Uani 1 1 d . . .
C3 C 0.0541(3) 0.3038(2) 0.33541(19) 0.0280(11) Uani 1 1 d . . .
H3A H 0.0465 0.3451 0.3231 0.034 Uiso 1 1 calc R . .
C4 C -0.0036(3) 0.2801(2) 0.3699(2) 0.0298(11) Uani 1 1 d . . .
C5 C 0.0084(3) 0.2197(2) 0.38657(19) 0.0288(11) Uani 1 1 d . . .
H5A H -0.0319 0.2017 0.4086 0.035 Uiso 1 1 calc R . .
C6 C 0.0782(3) 0.1847(2) 0.37186(19) 0.0262(11) Uani 1 1 d . . .
C7 C 0.0562(3) 0.0427(2) 0.29284(19) 0.0264(11) Uani 1 1 d . . .
C8 C 0.0203(3) 0.0674(2) 0.33923(19) 0.0265(11) Uani 1 1 d . . .
C9 C -0.0697(3) 0.0593(2) 0.3435(2) 0.0299(11) Uani 1 1 d . . .
H9A H -0.0927 0.0776 0.3743 0.036 Uiso 1 1 calc R . .
C10 C -0.1271(3) 0.0256(2) 0.3042(2) 0.0341(12) Uani 1 1 d . . .
C11 C -0.0895(3) -0.0043(2) 0.2625(2) 0.0300(11) Uani 1 1 d . . .
H11A H -0.1258 -0.0309 0.2371 0.036 Uiso 1 1 calc R . .
C12 C -0.0009(3) 0.0035(2) 0.25692(19) 0.0263(11) Uani 1 1 d . . .
C13 C 0.0804(3) 0.0611(2) 0.13366(19) 0.0256(11) Uani 1 1 d . . .
C14 C 0.0157(3) 0.0190(2) 0.14561(19) 0.0259(11) Uani 1 1 d . . .
C15 C -0.0708(3) 0.0206(2) 0.11697(19) 0.0302(11) Uani 1 1 d . . .
H15A H -0.1120 -0.0100 0.1245 0.036 Uiso 1 1 calc R . .
C16 C -0.0997(3) 0.0660(2) 0.0772(2) 0.0315(12) Uani 1 1 d . . .
C17 C -0.0365(3) 0.1092(2) 0.06687(18) 0.0281(11) Uani 1 1 d . . .
H17A H -0.0540 0.1412 0.0406 0.034 Uiso 1 1 calc R . .
C18 C 0.0514(3) 0.1066(2) 0.09410(19) 0.0283(11) Uani 1 1 d . . .
C19 C 0.1474(3) 0.2323(2) 0.1750(2) 0.0271(11) Uani 1 1 d . . .
C20 C 0.1075(3) 0.2277(2) 0.11861(19) 0.0268(11) Uani 1 1 d . . .
C21 C 0.0551(3) 0.2747(2) 0.0916(2) 0.0298(11) Uani 1 1 d . . .
H21A H 0.0296 0.2703 0.0529 0.036 Uiso 1 1 calc R . .
C22 C 0.0396(3) 0.3279(2) 0.1204(2) 0.0295(11) Uani 1 1 d . . .
C23 C 0.0797(3) 0.3333(2) 0.17607(19) 0.0275(11) Uani 1 1 d . . .
H23A H 0.0697 0.3695 0.1962 0.033 Uiso 1 1 calc R . .
C24 C 0.1340(3) 0.2883(2) 0.20379(18) 0.0227(10) Uani 1 1 d . . .
C25 C 0.4291(3) 0.1447(2) 0.36594(19) 0.0229(10) Uani 1 1 d . . .
C26 C 0.4866(3) 0.1944(2) 0.36167(19) 0.0252(11) Uani 1 1 d . . .
C27 C 0.5596(3) 0.2065(2) 0.40336(19) 0.0285(11) Uani 1 1 d . . .
H27A H 0.5978 0.2399 0.3984 0.034 Uiso 1 1 calc R . .
C28 C 0.5782(3) 0.1711(2) 0.4518(2) 0.0312(12) Uani 1 1 d . . .
C29 C 0.5202(3) 0.1228(2) 0.45769(19) 0.0307(12) Uani 1 1 d . . .
H29A H 0.5303 0.0984 0.4910 0.037 Uiso 1 1 calc R . .
C30 C 0.4481(3) 0.1096(2) 0.41609(19) 0.0238(10) Uani 1 1 d . . .
C31 C 0.3581(3) -0.0261(2) 0.33367(19) 0.0241(11) Uani 1 1 d . . .
C32 C 0.4101(3) -0.0115(2) 0.38548(19) 0.0268(11) Uani 1 1 d . . .
C33 C 0.4876(3) -0.0438(2) 0.4066(2) 0.0293(11) Uani 1 1 d . . .
H33A H 0.5222 -0.0319 0.4416 0.035 Uiso 1 1 calc R . .
C34 C 0.5152(3) -0.0940(2) 0.3767(2) 0.0316(12) Uani 1 1 d . . .
C35 C 0.4633(3) -0.1092(2) 0.3254(2) 0.0307(12) Uani 1 1 d . . .
H35A H 0.4795 -0.1438 0.3053 0.037 Uiso 1 1 calc R . .
C36 C 0.3882(3) -0.0754(2) 0.30262(19) 0.0251(11) Uani 1 1 d . . .
C37 C 0.3864(3) 0.0055(2) 0.17639(18) 0.0238(10) Uani 1 1 d . . .
C38 C 0.3977(3) -0.0575(2) 0.18963(18) 0.0243(10) Uani 1 1 d . . .
C39 C 0.4594(3) -0.0928(2) 0.16772(19) 0.0275(11) Uani 1 1 d . . .
H39A H 0.4636 -0.1351 0.1768 0.033 Uiso 1 1 calc R . .
C40 C 0.5160(3) -0.0686(2) 0.13258(19) 0.0287(11) Uani 1 1 d . . .
C41 C 0.5062(3) -0.0066(2) 0.11901(19) 0.0276(11) Uani 1 1 d . . .
H41A H 0.5446 0.0116 0.0958 0.033 Uiso 1 1 calc R . .
C42 C 0.4418(3) 0.0288(2) 0.13878(18) 0.0252(11) Uani 1 1 d . . .
C43 C 0.4515(3) 0.17866(19) 0.20708(19) 0.0237(10) Uani 1 1 d . . .
C44 C 0.4941(3) 0.14855(19) 0.16691(18) 0.0241(11) Uani 1 1 d . . .
C45 C 0.5872(3) 0.1524(2) 0.16801(19) 0.0273(11) Uani 1 1 d . . .
H45A H 0.6135 0.1317 0.1398 0.033 Uiso 1 1 calc R . .
C46 C 0.6419(3) 0.1858(2) 0.2096(2) 0.0289(11) Uani 1 1 d . . .
C47 C 0.5999(3) 0.2150(2) 0.25065(19) 0.0283(11) Uani 1 1 d . . .
H47A H 0.6351 0.2381 0.2796 0.034 Uiso 1 1 calc R . .
C48 C 0.5078(3) 0.21088(19) 0.24978(18) 0.0238(10) Uani 1 1 d . . .
C49 C -0.0767(3) 0.3182(2) 0.38559(19) 0.0302(11) Uani 1 1 d . . .
C50 C -0.0595(3) 0.3763(2) 0.4078(2) 0.0372(13) Uani 1 1 d . . .
H50A H 0.0005 0.3908 0.4155 0.045 Uiso 1 1 calc R . .
C51 C -0.1292(4) 0.4135(2) 0.4190(2) 0.0400(13) Uani 1 1 d . . .
H51A H -0.1170 0.4535 0.4335 0.048 Uiso 1 1 calc R . .
C52 C -0.2147(4) 0.3926(2) 0.4094(2) 0.0414(14) Uani 1 1 d . . .
H52A H -0.2623 0.4182 0.4169 0.050 Uiso 1 1 calc R . .
C53 C -0.2330(3) 0.3345(3) 0.3886(2) 0.0446(14) Uani 1 1 d . . .
H53A H -0.2930 0.3200 0.3823 0.054 Uiso 1 1 calc R . .
C54 C -0.1643(3) 0.2974(2) 0.3768(2) 0.0396(13) Uani 1 1 d . . .
H54A H -0.1773 0.2574 0.3625 0.047 Uiso 1 1 calc R . .
C55 C -0.2250(3) 0.0238(2) 0.3049(2) 0.0375(13) Uani 1 1 d . . .
C56 C -0.2676(4) 0.0676(3) 0.3295(3) 0.073(2) Uani 1 1 d . . .
H56A H -0.2332 0.0990 0.3499 0.088 Uiso 1 1 calc R . .
C57 C -0.3599(4) 0.0685(3) 0.3261(4) 0.085(2) Uani 1 1 d . . .
H57A H -0.3873 0.1004 0.3444 0.103 Uiso 1 1 calc R . .
C58 C -0.4105(4) 0.0260(3) 0.2980(3) 0.0644(19) Uani 1 1 d . . .
H58A H -0.4740 0.0286 0.2934 0.077 Uiso 1 1 calc R . .
C59 C -0.3687(4) -0.0234(4) 0.2750(3) 0.100(3) Uani 1 1 d . . .
H59A H -0.4038 -0.0557 0.2566 0.120 Uiso 1 1 calc R . .
C60 C -0.2768(4) -0.0247(4) 0.2792(3) 0.076(2) Uani 1 1 d . . .
H60A H -0.2484 -0.0586 0.2646 0.091 Uiso 1 1 calc R . .
C61 C -0.1949(3) 0.0689(2) 0.05159(19) 0.0341(12) Uani 1 1 d . . .
C62 C -0.2394(3) 0.0163(3) 0.0302(2) 0.0432(14) Uani 1 1 d . . .
H62A H -0.2079 -0.0213 0.0305 0.052 Uiso 1 1 calc R . .
C63 C -0.3309(4) 0.0187(3) 0.0081(2) 0.0487(15) Uani 1 1 d . . .
H63A H -0.3617 -0.0174 -0.0061 0.058 Uiso 1 1 calc R . .
C64 C -0.3755(4) 0.0726(3) 0.0069(2) 0.0564(17) Uani 1 1 d . . .
H64A H -0.4377 0.0738 -0.0079 0.068 Uiso 1 1 calc R . .
C65 C -0.3323(3) 0.1258(3) 0.0268(2) 0.0478(15) Uani 1 1 d . . .
H65A H -0.3641 0.1634 0.0253 0.057 Uiso 1 1 calc R . .
C66 C -0.2415(3) 0.1235(3) 0.0489(2) 0.0424(14) Uani 1 1 d . . .
H66A H -0.2111 0.1600 0.0623 0.051 Uiso 1 1 calc R . .
C67 C -0.0195(3) 0.3769(2) 0.0918(2) 0.0349(12) Uani 1 1 d . . .
C68 C -0.0159(3) 0.3949(2) 0.0368(2) 0.0413(13) Uani 1 1 d . . .
H68A H 0.0275 0.3769 0.0170 0.050 Uiso 1 1 calc R . .
C69 C -0.0732(4) 0.4380(3) 0.0101(2) 0.0529(16) Uani 1 1 d . . .
H69A H -0.0683 0.4506 -0.0273 0.063 Uiso 1 1 calc R . .
C70 C -0.1384(4) 0.4631(2) 0.0380(3) 0.0541(16) Uani 1 1 d . . .
H70A H -0.1794 0.4922 0.0192 0.065 Uiso 1 1 calc R . .
C71 C -0.1440(4) 0.4460(2) 0.0933(2) 0.0447(14) Uani 1 1 d . . .
H71A H -0.1887 0.4631 0.1126 0.054 Uiso 1 1 calc R . .
C72 C -0.0835(3) 0.4038(2) 0.1197(2) 0.0378(13) Uani 1 1 d . . .
H72A H -0.0857 0.3930 0.1580 0.045 Uiso 1 1 calc R . .
C73 C 0.5962(3) -0.1293(2) 0.4023(2) 0.0378(13) Uani 1 1 d . . .
C74 C 0.6712(3) -0.0997(3) 0.4301(2) 0.0499(15) Uani 1 1 d . . .
H74A H 0.6731 -0.0563 0.4306 0.060 Uiso 1 1 calc R . .
C75 C 0.7439(4) -0.1329(3) 0.4572(3) 0.0597(17) Uani 1 1 d . . .
H75A H 0.7952 -0.1122 0.4764 0.072 Uiso 1 1 calc R . .
C76 C 0.7415(4) -0.1953(3) 0.4564(3) 0.0615(18) Uani 1 1 d . . .
H76A H 0.7910 -0.2180 0.4754 0.074 Uiso 1 1 calc R . .
C77 C 0.6674(4) -0.2259(3) 0.4281(2) 0.0559(17) Uani 1 1 d . . .
H77A H 0.6662 -0.2693 0.4272 0.067 Uiso 1 1 calc R . .
C78 C 0.5956(4) -0.1928(2) 0.4011(2) 0.0465(14) Uani 1 1 d . . .
H78A H 0.5450 -0.2136 0.3814 0.056 Uiso 1 1 calc R . .
C79 C 0.5854(3) -0.1069(2) 0.11050(19) 0.0284(11) Uani 1 1 d . . .
C80 C 0.5613(3) -0.1613(2) 0.0832(2) 0.0393(13) Uani 1 1 d . . .
H80A H 0.5004 -0.1741 0.0779 0.047 Uiso 1 1 calc R . .
C81 C 0.6252(4) -0.1974(2) 0.0635(2) 0.0493(15) Uani 1 1 d . . .
H81A H 0.6079 -0.2346 0.0444 0.059 Uiso 1 1 calc R . .
C82 C 0.7133(4) -0.1796(3) 0.0715(2) 0.0491(15) Uani 1 1 d . . .
H82A H 0.7572 -0.2049 0.0587 0.059 Uiso 1 1 calc R . .
C83 C 0.7376(4) -0.1259(2) 0.0976(2) 0.0449(14) Uani 1 1 d . . .
H83A H 0.7983 -0.1130 0.1021 0.054 Uiso 1 1 calc R . .
C84 C 0.6741(3) -0.0896(2) 0.1180(2) 0.0383(13) Uani 1 1 d . . .
H84A H 0.6921 -0.0526 0.1373 0.046 Uiso 1 1 calc R . .
C85 C 0.7406(3) 0.1908(2) 0.21260(19) 0.0287(11) Uani 1 1 d . . .
C86 C 0.7928(3) 0.1430(2) 0.1981(2) 0.0369(13) Uani 1 1 d . . .
H86A H 0.7648 0.1057 0.1849 0.044 Uiso 1 1 calc R . .
C87 C 0.8853(3) 0.1486(2) 0.2026(2) 0.0394(13) Uani 1 1 d . . .
H87A H 0.9200 0.1150 0.1931 0.047 Uiso 1 1 calc R . .
C88 C 0.9259(3) 0.2016(3) 0.2205(2) 0.0428(14) Uani 1 1 d . . .
H88A H 0.9892 0.2051 0.2237 0.051 Uiso 1 1 calc R . .
C89 C 0.8757(3) 0.2515(3) 0.2343(2) 0.0437(14) Uani 1 1 d . . .
H89A H 0.9043 0.2892 0.2458 0.052 Uiso 1 1 calc R . .
C90 C 0.7844(3) 0.2455(2) 0.2310(2) 0.0369(13) Uani 1 1 d . . .
H90A H 0.7503 0.2789 0.2415 0.044 Uiso 1 1 calc R . .
C91 C 0.6551(3) 0.1853(2) 0.4967(2) 0.0350(12) Uani 1 1 d . . .
C92 C 0.7375(3) 0.2041(2) 0.4827(2) 0.0457(14) Uani 1 1 d . . .
H92A H 0.7456 0.2057 0.4441 0.055 Uiso 1 1 calc R . .
C93 C 0.8068(4) 0.2204(3) 0.5244(3) 0.0593(17) Uani 1 1 d . . .
H93A H 0.8621 0.2337 0.5143 0.071 Uiso 1 1 calc R . .
C94 C 0.7969(4) 0.2178(3) 0.5809(3) 0.0594(18) Uani 1 1 d . . .
H94A H 0.8450 0.2285 0.6098 0.071 Uiso 1 1 calc R . .
C95 C 0.7157(4) 0.1991(3) 0.5943(2) 0.0543(16) Uani 1 1 d . . .
H95A H 0.7080 0.1973 0.6330 0.065 Uiso 1 1 calc R . .
C96 C 0.6459(4) 0.1831(2) 0.5531(2) 0.0496(15) Uani 1 1 d . . .
H96A H 0.5905 0.1705 0.5636 0.060 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'
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'
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
_geom_angle_publ_flag
O1 Mn1 O8 146.13(12) . . ?
O1 Mn1 O4 90.43(12) . . ?
O8 Mn1 O4 72.89(11) . . ?
O1 Mn1 O5 72.48(11) . . ?
O8 Mn1 O5 91.18(11) . . ?
O4 Mn1 O5 121.72(11) . . ?
O1 Mn1 S8 124.63(9) . . ?
O8 Mn1 S8 77.70(8) . . ?
O4 Mn1 S8 144.81(9) . . ?
O5 Mn1 S8 77.18(8) . . ?
O1 Mn1 S4 77.26(8) . . ?
O8 Mn1 S4 125.32(9) . . ?
O4 Mn1 S4 78.15(8) . . ?
O5 Mn1 S4 143.29(9) . . ?
S8 Mn1 S4 104.53(4) . . ?
O1 Mn2 O6 145.11(12) . . ?
O1 Mn2 O2 92.37(12) . . ?
O6 Mn2 O2 71.51(11) . . ?
O1 Mn2 O5 72.67(11) . . ?
O6 Mn2 O5 89.81(11) . . ?
O2 Mn2 O5 122.41(11) . . ?
O1 Mn2 S5 125.50(9) . . ?
O6 Mn2 S5 76.28(8) . . ?
O2 Mn2 S5 142.12(9) . . ?
O5 Mn2 S5 76.10(8) . . ?
O1 Mn2 S1 75.44(8) . . ?
O6 Mn2 S1 127.05(9) . . ?
O2 Mn2 S1 76.54(8) . . ?
O5 Mn2 S1 143.14(9) . . ?
S5 Mn2 S1 109.17(4) . . ?
O6 Mn3 O3 145.38(12) . . ?
O6 Mn3 O7 91.70(11) . . ?
O3 Mn3 O7 72.29(11) . . ?
O6 Mn3 O2 70.84(11) . . ?
O3 Mn3 O2 92.01(12) . . ?
O7 Mn3 O2 122.99(11) . . ?
O6 Mn3 S2 124.39(9) . . ?
O3 Mn3 S2 76.39(8) . . ?
O7 Mn3 S2 143.91(9) . . ?
O2 Mn3 S2 75.01(8) . . ?
O6 Mn3 S6 75.54(8) . . ?
O3 Mn3 S6 126.79(9) . . ?
O7 Mn3 S6 76.08(8) . . ?
O2 Mn3 S6 141.20(9) . . ?
S2 Mn3 S6 110.42(4) . . ?
O8 Mn4 O3 146.57(12) . . ?
O8 Mn4 O7 92.58(11) . . ?
O3 Mn4 O7 72.20(11) . . ?
O8 Mn4 O4 72.64(11) . . ?
O3 Mn4 O4 90.27(11) . . ?
O7 Mn4 O4 122.36(11) . . ?
O8 Mn4 S3 124.49(9) . . ?
O3 Mn4 S3 75.35(8) . . ?
O7 Mn4 S3 142.93(9) . . ?
O4 Mn4 S3 74.68(8) . . ?
O8 Mn4 S7 74.05(8) . . ?
O3 Mn4 S7 126.97(9) . . ?
O7 Mn4 S7 75.16(8) . . ?
O4 Mn4 S7 142.74(8) . . ?
S3 Mn4 S7 112.34(4) . . ?
C6 S1 C8 102.5(2) . . ?
C6 S1 Mn2 95.62(15) . . ?
C8 S1 Mn2 94.21(15) . . ?
C12 S2 C14 99.5(2) . . ?
C12 S2 Mn3 96.79(15) . . ?
C14 S2 Mn3 95.20(15) . . ?
C20 S3 C18 103.1(2) . . ?
C20 S3 Mn4 94.51(15) . . ?
C18 S3 Mn4 95.14(16) . . ?
C24 S4 C2 103.7(2) . . ?
C24 S4 Mn1 94.05(15) . . ?
C2 S4 Mn1 95.46(14) . . ?
C30 S5 C32 102.1(2) . . ?
C30 S5 Mn2 93.80(15) . . ?
C32 S5 Mn2 94.92(15) . . ?
C36 S6 C38 101.1(2) . . ?
C36 S6 Mn3 95.65(15) . . ?
C38 S6 Mn3 94.50(15) . . ?
C42 S7 C44 102.4(2) . . ?
C42 S7 Mn4 94.04(15) . . ?
C44 S7 Mn4 95.36(14) . . ?
C26 S8 C48 101.9(2) . . ?
C26 S8 Mn1 94.63(15) . . ?
C48 S8 Mn1 95.36(15) . . ?
C1 O1 Mn1 126.4(3) . . ?
C1 O1 Mn2 128.4(3) . . ?
Mn1 O1 Mn2 103.88(12) . . ?
C7 O2 Mn2 124.6(3) . . ?
C7 O2 Mn3 125.9(3) . . ?
Mn2 O2 Mn3 100.87(12) . . ?
C13 O3 Mn3 126.8(3) . . ?
C13 O3 Mn4 127.2(3) . . ?
Mn3 O3 Mn4 102.68(12) . . ?
C19 O4 Mn1 121.2(3) . . ?
C19 O4 Mn4 122.7(3) . . ?
Mn1 O4 Mn4 98.98(12) . . ?
C25 O5 Mn2 120.3(3) . . ?
C25 O5 Mn1 119.1(3) . . ?
Mn2 O5 Mn1 99.06(11) . . ?
C31 O6 Mn3 127.0(3) . . ?
C31 O6 Mn2 125.7(3) . . ?
Mn3 O6 Mn2 102.78(12) . . ?
C37 O7 Mn4 123.6(3) . . ?
C37 O7 Mn3 123.3(3) . . ?
Mn4 O7 Mn3 99.95(11) . . ?
C43 O8 Mn4 128.9(3) . . ?
C43 O8 Mn1 124.1(3) . . ?
Mn4 O8 Mn1 102.21(12) . . ?
O1 C1 C6 121.5(4) . . ?
O1 C1 C2 121.3(4) . . ?
C6 C1 C2 117.1(4) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 S4 120.5(3) . . ?
C1 C2 S4 119.1(3) . . ?
C2 C3 C4 122.5(4) . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C49 122.3(4) . . ?
C3 C4 C49 120.2(4) . . ?
C4 C5 C6 121.5(4) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 S1 120.6(3) . . ?
C1 C6 S1 118.6(3) . . ?
O2 C7 C12 121.8(4) . . ?
O2 C7 C8 122.3(4) . . ?
C12 C7 C8 115.8(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 S1 119.8(3) . . ?
C7 C8 S1 119.6(3) . . ?
C10 C9 C8 122.2(4) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C55 121.2(5) . . ?
C9 C10 C55 121.7(5) . . ?
C12 C11 C10 121.7(4) . . ?
C11 C12 C7 121.9(4) . . ?
C11 C12 S2 119.8(4) . . ?
C7 C12 S2 118.3(3) . . ?
O3 C13 C18 122.5(4) . . ?
O3 C13 C14 120.6(4) . . ?
C18 C13 C14 116.9(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 S2 118.9(3) . . ?
C13 C14 S2 119.8(3) . . ?
C14 C15 C16 121.9(4) . . ?
C17 C16 C15 116.9(4) . . ?
C17 C16 C61 123.3(4) . . ?
C15 C16 C61 119.6(4) . . ?
C18 C17 C16 121.5(4) . . ?
C17 C18 C13 121.5(4) . . ?
C17 C18 S3 119.7(4) . . ?
C13 C18 S3 118.7(3) . . ?
O4 C19 C20 122.1(4) . . ?
O4 C19 C24 120.9(4) . . ?
C20 C19 C24 117.0(4) . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 S3 119.3(3) . . ?
C21 C20 S3 118.9(4) . . ?
C22 C21 C20 121.1(4) . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 C67 121.5(4) . . ?
C21 C22 C67 120.6(4) . . ?
C22 C23 C24 122.7(4) . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 S4 119.6(3) . . ?
C19 C24 S4 120.5(3) . . ?
O5 C25 C26 122.2(4) . . ?
O5 C25 C30 122.0(4) . . ?
C26 C25 C30 115.8(4) . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 S8 118.6(3) . . ?
C25 C26 S8 119.6(3) . . ?
C28 C27 C26 121.8(4) . . ?
C27 C28 C29 117.4(4) . . ?
C27 C28 C91 121.5(4) . . ?
C29 C28 C91 121.1(4) . . ?
C30 C29 C28 121.4(4) . . ?
C29 C30 C25 121.9(4) . . ?
C29 C30 S5 119.1(3) . . ?
C25 C30 S5 119.0(3) . . ?
O6 C31 C32 121.9(4) . . ?
O6 C31 C36 121.1(4) . . ?
C32 C31 C36 117.0(4) . . ?
C33 C32 C31 122.1(4) . . ?
C33 C32 S5 118.8(4) . . ?
C31 C32 S5 119.1(3) . . ?
C32 C33 C34 120.6(4) . . ?
C35 C34 C33 117.7(4) . . ?
C35 C34 C73 123.4(4) . . ?
C33 C34 C73 118.8(4) . . ?
C34 C35 C36 122.1(4) . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 S6 120.9(4) . . ?
C31 C36 S6 118.7(3) . . ?
O7 C37 C42 122.6(4) . . ?
O7 C37 C38 122.0(4) . . ?
C42 C37 C38 115.4(4) . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 S6 118.9(3) . . ?
C37 C38 S6 119.4(3) . . ?
C38 C39 C40 122.1(4) . . ?
C39 C40 C41 117.2(4) . . ?
C39 C40 C79 121.8(4) . . ?
C41 C40 C79 121.0(4) . . ?
C42 C41 C40 121.2(4) . . ?
C41 C42 C37 122.2(4) . . ?
C41 C42 S7 118.3(3) . . ?
C37 C42 S7 119.4(3) . . ?
O8 C43 C44 122.4(4) . . ?
O8 C43 C48 121.4(4) . . ?
C44 C43 C48 116.2(4) . . ?
C43 C44 C45 121.6(4) . . ?
C43 C44 S7 117.6(3) . . ?
C45 C44 S7 120.8(3) . . ?
C46 C45 C44 121.6(4) . . ?
C45 C46 C47 117.0(4) . . ?
C45 C46 C85 123.5(4) . . ?
C47 C46 C85 119.5(4) . . ?
C48 C47 C46 121.3(4) . . ?
C47 C48 C43 122.1(4) . . ?
C47 C48 S8 118.4(3) . . ?
C43 C48 S8 119.5(3) . . ?
C54 C49 C50 118.5(4) . . ?
C54 C49 C4 120.7(4) . . ?
C50 C49 C4 120.8(4) . . ?
C49 C50 C51 120.5(5) . . ?
C52 C51 C50 120.1(5) . . ?
C51 C52 C53 120.3(5) . . ?
C52 C53 C54 120.1(5) . . ?
C53 C54 C49 120.4(5) . . ?
C56 C55 C60 117.4(5) . . ?
C56 C55 C10 122.4(5) . . ?
C60 C55 C10 120.3(5) . . ?
C55 C56 C57 122.3(6) . . ?
C58 C57 C56 121.0(6) . . ?
C57 C58 C59 118.8(6) . . ?
C60 C59 C58 119.8(7) . . ?
C59 C60 C55 120.2(7) . . ?
C66 C61 C62 119.0(5) . . ?
C66 C61 C16 120.8(5) . . ?
C62 C61 C16 120.1(5) . . ?
C61 C62 C63 120.0(5) . . ?
C64 C63 C62 119.9(5) . . ?
C63 C64 C65 121.3(5) . . ?
C64 C65 C66 119.0(6) . . ?
C61 C66 C65 120.8(5) . . ?
C68 C67 C72 118.1(5) . . ?
C68 C67 C22 122.1(4) . . ?
C72 C67 C22 119.8(4) . . ?
C69 C68 C67 121.5(5) . . ?
C68 C69 C70 119.7(5) . . ?
C69 C70 C71 120.3(5) . . ?
C72 C71 C70 118.7(5) . . ?
C71 C72 C67 121.7(5) . . ?
C74 C73 C78 118.7(5) . . ?
C74 C73 C34 120.8(5) . . ?
C78 C73 C34 120.4(5) . . ?
C73 C74 C75 120.6(5) . . ?
C76 C75 C74 119.8(6) . . ?
C75 C76 C77 120.5(6) . . ?
C78 C77 C76 119.4(6) . . ?
C77 C78 C73 121.0(6) . . ?
C84 C79 C80 118.5(4) . . ?
C84 C79 C40 121.4(4) . . ?
C80 C79 C40 120.1(4) . . ?
C79 C80 C81 120.4(5) . . ?
C82 C81 C80 120.2(5) . . ?
C83 C82 C81 119.9(5) . . ?
C82 C83 C84 120.3(5) . . ?
C79 C84 C83 120.6(5) . . ?
C86 C85 C90 117.6(4) . . ?
C86 C85 C46 122.5(4) . . ?
C90 C85 C46 119.9(4) . . ?
C85 C86 C87 121.3(5) . . ?
C88 C87 C86 120.0(5) . . ?
C87 C88 C89 120.6(5) . . ?
C90 C89 C88 119.2(5) . . ?
C89 C90 C85 121.2(5) . . ?
C96 C91 C92 118.3(5) . . ?
C96 C91 C28 120.9(5) . . ?
C92 C91 C28 120.7(5) . . ?
C93 C92 C91 120.5(5) . . ?
C92 C93 C94 120.7(6) . . ?
C95 C94 C93 118.5(5) . . ?
C96 C95 C94 121.4(6) . . ?
C95 C96 C91 120.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.103(3) . ?
Mn1 O8 2.124(3) . ?
Mn1 O4 2.142(3) . ?
Mn1 O5 2.181(3) . ?
Mn1 S8 2.6245(13) . ?
Mn1 S4 2.6527(13) . ?
Mn2 O1 2.103(3) . ?
Mn2 O6 2.124(3) . ?
Mn2 O2 2.130(3) . ?
Mn2 O5 2.172(3) . ?
Mn2 S5 2.6735(13) . ?
Mn2 S1 2.7188(13) . ?
Mn3 O6 2.119(3) . ?
Mn3 O3 2.119(3) . ?
Mn3 O7 2.163(3) . ?
Mn3 O2 2.170(3) . ?
Mn3 S2 2.6858(13) . ?
Mn3 S6 2.7021(13) . ?
Mn4 O8 2.098(3) . ?
Mn4 O3 2.123(3) . ?
Mn4 O7 2.163(3) . ?
Mn4 O4 2.179(3) . ?
Mn4 S3 2.7343(13) . ?
Mn4 S7 2.7593(13) . ?
S1 C6 1.783(4) . ?
S1 C8 1.786(5) . ?
S2 C12 1.788(5) . ?
S2 C14 1.792(5) . ?
S3 C20 1.793(5) . ?
S3 C18 1.799(5) . ?
S4 C24 1.777(4) . ?
S4 C2 1.790(4) . ?
S5 C30 1.789(4) . ?
S5 C32 1.793(4) . ?
S6 C36 1.778(5) . ?
S6 C38 1.790(4) . ?
S7 C42 1.788(4) . ?
S7 C44 1.791(5) . ?
S8 C26 1.779(5) . ?
S8 C48 1.783(4) . ?
O1 C1 1.314(5) . ?
O2 C7 1.307(5) . ?
O3 C13 1.322(5) . ?
O4 C19 1.329(5) . ?
O5 C25 1.312(5) . ?
O6 C31 1.309(5) . ?
O7 C37 1.316(5) . ?
O8 C43 1.311(5) . ?
C1 C6 1.412(6) . ?
C1 C2 1.412(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.385(6) . ?
C4 C49 1.477(6) . ?
C5 C6 1.391(6) . ?
C7 C12 1.410(6) . ?
C7 C8 1.415(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.386(6) . ?
C10 C55 1.481(6) . ?
C11 C12 1.375(6) . ?
C13 C18 1.395(6) . ?
C13 C14 1.406(6) . ?
C14 C15 1.376(6) . ?
C15 C16 1.397(6) . ?
C16 C17 1.393(6) . ?
C16 C61 1.472(6) . ?
C17 C18 1.385(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.434(6) . ?
C20 C21 1.393(6) . ?
C21 C22 1.391(6) . ?
C22 C23 1.378(6) . ?
C22 C67 1.490(6) . ?
C23 C24 1.383(6) . ?
C25 C26 1.405(6) . ?
C25 C30 1.414(6) . ?
C26 C27 1.391(6) . ?
C27 C28 1.383(6) . ?
C28 C29 1.394(6) . ?
C28 C91 1.486(6) . ?
C29 C30 1.385(6) . ?
C31 C32 1.396(6) . ?
C31 C36 1.424(6) . ?
C32 C33 1.392(6) . ?
C33 C34 1.408(6) . ?
C34 C35 1.389(6) . ?
C34 C73 1.495(6) . ?
C35 C36 1.391(6) . ?
C37 C42 1.415(6) . ?
C37 C38 1.419(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.394(6) . ?
C40 C41 1.396(6) . ?
C40 C79 1.500(6) . ?
C41 C42 1.384(6) . ?
C43 C44 1.401(6) . ?
C43 C48 1.411(6) . ?
C44 C45 1.404(6) . ?
C45 C46 1.395(6) . ?
C46 C47 1.404(6) . ?
C46 C85 1.485(6) . ?
C47 C48 1.390(6) . ?
C49 C54 1.384(6) . ?
C49 C50 1.386(6) . ?
C50 C51 1.390(6) . ?
C51 C52 1.354(7) . ?
C52 C53 1.377(7) . ?
C53 C54 1.380(6) . ?
C55 C56 1.340(7) . ?
C55 C60 1.402(8) . ?
C56 C57 1.384(8) . ?
C57 C58 1.320(8) . ?
C58 C59 1.405(9) . ?
C59 C60 1.376(8) . ?
C61 C66 1.384(7) . ?
C61 C62 1.390(7) . ?
C62 C63 1.400(7) . ?
C63 C64 1.357(8) . ?
C64 C65 1.382(8) . ?
C65 C66 1.391(7) . ?
C67 C68 1.382(6) . ?
C67 C72 1.389(6) . ?
C68 C69 1.368(7) . ?
C69 C70 1.386(8) . ?
C70 C71 1.390(7) . ?
C71 C72 1.380(7) . ?
C73 C74 1.381(7) . ?
C73 C78 1.389(7) . ?
C74 C75 1.388(7) . ?
C75 C76 1.368(8) . ?
C76 C77 1.386(8) . ?
C77 C78 1.377(7) . ?
C79 C84 1.376(6) . ?
C79 C80 1.379(6) . ?
C80 C81 1.387(7) . ?
C81 C82 1.370(7) . ?
C82 C83 1.354(7) . ?
C83 C84 1.390(6) . ?
C85 C86 1.386(6) . ?
C85 C90 1.404(6) . ?
C86 C87 1.390(6) . ?
C87 C88 1.350(7) . ?
C88 C89 1.399(7) . ?
C89 C90 1.375(6) . ?
C91 C96 1.377(7) . ?
C91 C92 1.401(7) . ?
C92 C93 1.374(7) . ?
C93 C94 1.382(8) . ?
C94 C95 1.377(8) . ?
C95 C96 1.371(7) . ?
