#------------------------------------------------------------------------------
#$Date: 2017-09-27 15:12:17 +0200 (Wed 27 de Sep de 2017) $
#$Revision: 201370 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014504.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_7014504
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         'C192 H112 Mn8 O16 S16, C60'
_chemical_formula_sum            'C252 H112 Mn8 O16 S16'
_chemical_formula_weight         4347.90
_chemical_name_common            '(Mn4(C48H28O4S4)2)2 (C60)'
_chemical_name_systematic        ?
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.211(3)
_cell_length_b                   29.8431(18)
_cell_length_c                   30.7930(18)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.18
_cell_volume                     51656(5)
_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      187(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  0.1546
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90912
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17664
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_coef       0.00006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         21881
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      3.017
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                12800
_reflns_number_total             21881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00913J.TXT
_cod_data_source_block           compound_775185
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        51655(5)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7014504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.11660(7) 0.44621(14) 0.52276(15) 0.0340(11) Uani 1 1 d . . .
Mn2 Mn 0.08496(7) 0.36088(14) 0.48624(15) 0.0337(11) Uani 1 1 d . . .
Mn3 Mn 0.13273(7) 0.31940(14) 0.43959(15) 0.0348(11) Uani 1 1 d . . .
Mn4 Mn 0.16464(8) 0.40410(14) 0.47704(15) 0.0358(11) Uani 1 1 d . . .
S1 S 0.10283(12) 0.5255(2) 0.4900(3) 0.0346(17) Uani 1 1 d . . .
S2 S 0.05060(13) 0.3837(3) 0.4302(3) 0.0388(19) Uani 1 1 d . . .
S3 S 0.13075(13) 0.3166(2) 0.3515(3) 0.0367(18) Uani 1 1 d . . .
S4 S 0.18365(13) 0.4572(2) 0.4152(3) 0.0389(19) Uani 1 1 d . . .
S5 S 0.11941(12) 0.4522(2) 0.6084(2) 0.0326(17) Uani 1 1 d . . .
S6 S 0.06647(13) 0.3101(2) 0.5500(3) 0.0358(18) Uani 1 1 d . . .
S7 S 0.14583(13) 0.2398(2) 0.4717(3) 0.0370(18) Uani 1 1 d . . .
S8 S 0.19933(13) 0.3810(2) 0.5313(3) 0.0384(19) Uani 1 1 d . . .
O1 O 0.0924(3) 0.4295(6) 0.4700(7) 0.039(5) Uani 1 1 d . . .
O2 O 0.0970(3) 0.3359(6) 0.4248(6) 0.034(5) Uani 1 1 d . . .
O3 O 0.1465(4) 0.3837(7) 0.4172(7) 0.048(5) Uani 1 1 d . . .
O4 O 0.1447(3) 0.4646(6) 0.4818(7) 0.037(5) Uani 1 1 d . . .
O5 O 0.0950(3) 0.3941(6) 0.5433(6) 0.032(4) Uani 1 1 d . . .
O6 O 0.1121(3) 0.3107(6) 0.4993(6) 0.034(5) Uani 1 1 d . . .
O7 O 0.1621(3) 0.3344(6) 0.4777(7) 0.042(5) Uani 1 1 d . . .
O8 O 0.1471(3) 0.4052(6) 0.5402(6) 0.032(4) Uani 1 1 d . . .
C1 C 0.0777(5) 0.4567(10) 0.4536(12) 0.042(8) Uani 1 1 d . . .
C2 C 0.0797(5) 0.5041(9) 0.4556(10) 0.036(7) Uani 1 1 d . . .
C3 C 0.0650(5) 0.5337(10) 0.4342(9) 0.038(7) Uani 1 1 d . . .
H3A H 0.0682 0.5649 0.4350 0.045 Uiso 1 1 calc R . .
C4 C 0.0456(5) 0.5175(10) 0.4115(12) 0.046(8) Uani 1 1 d . . .
C5 C 0.0416(5) 0.4725(10) 0.4101(11) 0.043(8) Uani 1 1 d . . .
H5A H 0.0281 0.4619 0.3946 0.052 Uiso 1 1 calc R . .
C6 C 0.0564(5) 0.4409(10) 0.4301(11) 0.043(8) Uani 1 1 d . . .
C7 C 0.0886(5) 0.3465(9) 0.3873(9) 0.030(6) Uani 1 1 d . . .
C8 C 0.0669(5) 0.3672(10) 0.3836(12) 0.046(8) Uani 1 1 d . . .
C9 C 0.0578(5) 0.3801(11) 0.3410(9) 0.042(8) Uani 1 1 d . . .
H9A H 0.0432 0.3957 0.3388 0.051 Uiso 1 1 calc R . .
C10 C 0.0700(7) 0.3701(11) 0.3055(11) 0.056(9) Uani 1 1 d U . .
C11 C 0.0933(6) 0.3479(12) 0.3109(12) 0.055(8) Uani 1 1 d DU . .
H11A H 0.1025 0.3405 0.2861 0.066 Uiso 1 1 calc R . .
C12 C 0.1011(5) 0.3389(10) 0.3480(10) 0.034(7) Uani 1 1 d U . .
C13 C 0.1555(5) 0.3910(9) 0.3783(10) 0.034(7) Uani 1 1 d . . .
C14 C 0.1489(5) 0.3659(9) 0.3441(10) 0.035(7) Uani 1 1 d . . .
C15 C 0.1569(5) 0.3764(9) 0.3024(10) 0.034(7) Uani 1 1 d . . .
H15A H 0.1516 0.3586 0.2788 0.041 Uiso 1 1 calc R . .
C16 C 0.1720(5) 0.4114(9) 0.2942(9) 0.033(6) Uani 1 1 d . . .
C17 C 0.1795(5) 0.4349(9) 0.3286(10) 0.038(7) Uani 1 1 d . . .
H17A H 0.1908 0.4582 0.3241 0.046 Uiso 1 1 calc R . .
C18 C 0.1715(5) 0.4267(9) 0.3705(10) 0.034(7) Uani 1 1 d . . .
C19 C 0.1445(5) 0.4973(10) 0.4516(11) 0.039(8) Uani 1 1 d . . .
C20 C 0.1612(5) 0.5004(10) 0.4195(10) 0.038(7) Uani 1 1 d . . .
C21 C 0.1620(6) 0.5356(10) 0.3895(11) 0.048(8) Uani 1 1 d . . .
H21A H 0.1742 0.5367 0.3684 0.058 Uiso 1 1 calc R . .
C22 C 0.1451(6) 0.5682(10) 0.3908(12) 0.053(9) Uani 1 1 d . . .
C23 C 0.1278(6) 0.5653(10) 0.4258(11) 0.048(8) Uani 1 1 d . . .
H23A H 0.1165 0.5887 0.4298 0.057 Uiso 1 1 calc R . .
C24 C 0.1278(5) 0.5292(10) 0.4530(10) 0.037(7) Uani 1 1 d . . .
C25 C 0.0950(5) 0.3774(10) 0.5810(10) 0.035(7) Uani 1 1 d . . .
C26 C 0.1057(4) 0.3992(9) 0.6183(9) 0.028(6) Uani 1 1 d U . .
C27 C 0.1055(6) 0.3819(10) 0.6598(11) 0.044(8) Uani 1 1 d . . .
H27A H 0.1137 0.3971 0.6823 0.053 Uiso 1 1 calc R . .
C28 C 0.0933(5) 0.3426(10) 0.6688(11) 0.042(8) Uani 1 1 d . . .
C29 C 0.0819(6) 0.3189(10) 0.6337(12) 0.051(9) Uani 1 1 d . . .
H29A H 0.0740 0.2913 0.6388 0.062 Uiso 1 1 calc R . .
C30 C 0.0826(5) 0.3372(9) 0.5928(9) 0.031(7) Uani 1 1 d . . .
C31 C 0.1059(5) 0.2716(10) 0.5126(9) 0.032(7) Uani 1 1 d . . .
C32 C 0.0856(5) 0.2638(9) 0.5371(10) 0.037(7) Uani 1 1 d . . .
C33 C 0.0794(5) 0.2203(9) 0.5505(10) 0.042(8) Uani 1 1 d . . .
H33A H 0.0654 0.2162 0.5673 0.051 Uiso 1 1 calc R . .
C34 C 0.0928(6) 0.1840(10) 0.5402(12) 0.053(9) Uani 1 1 d . . .
C35 C 0.1129(5) 0.1913(10) 0.5184(11) 0.044(8) Uani 1 1 d . . .
H35A H 0.1227 0.1663 0.5120 0.053 Uiso 1 1 calc R . .
C36 C 0.1202(5) 0.2327(9) 0.5045(10) 0.038(7) Uani 1 1 d . . .
C37 C 0.1720(5) 0.3085(9) 0.5075(8) 0.027(6) Uani 1 1 d . . .
C38 C 0.1667(5) 0.2633(9) 0.5100(8) 0.028(6) Uani 1 1 d U . .
C39 C 0.1791(5) 0.2362(10) 0.5388(10) 0.040(8) Uani 1 1 d . . .
H39A H 0.1747 0.2055 0.5401 0.048 Uiso 1 1 calc R . .
C40 C 0.1969(5) 0.2495(9) 0.5648(10) 0.036(7) Uani 1 1 d . . .
C41 C 0.2022(5) 0.2953(9) 0.5639(9) 0.035(7) Uani 1 1 d . . .
H41A H 0.2141 0.3072 0.5826 0.042 Uiso 1 1 calc R . .
C42 C 0.1900(5) 0.3236(9) 0.5352(9) 0.032(7) Uani 1 1 d . . .
C43 C 0.1600(5) 0.4164(9) 0.5726(10) 0.034(7) Uani 1 1 d . . .
C44 C 0.1848(5) 0.4067(8) 0.5772(9) 0.031(7) Uani 1 1 d . . .
C45 C 0.1984(5) 0.4215(8) 0.6106(9) 0.029(6) Uani 1 1 d . . .
H45A H 0.2149 0.4144 0.6112 0.035 Uiso 1 1 calc R . .
C46 C 0.1886(5) 0.4469(10) 0.6445(10) 0.038(7) Uani 1 1 d . . .
C47 C 0.1643(5) 0.4551(9) 0.6424(9) 0.037(7) Uani 1 1 d . . .
H47A H 0.1572 0.4725 0.6648 0.044 Uiso 1 1 calc R . .
C48 C 0.1502(5) 0.4393(10) 0.6094(10) 0.039(7) Uani 1 1 d . . .
C49 C 0.0315(5) 0.5499(11) 0.3843(13) 0.050(9) Uani 1 1 d . . .
C50 C 0.0241(7) 0.5359(14) 0.3416(13) 0.072(12) Uani 1 1 d . . .
H50A H 0.0279 0.5068 0.3312 0.087 Uiso 1 1 calc R . .
C51 C 0.0110(7) 0.5667(13) 0.3153(14) 0.072(12) Uani 1 1 d . . .
H51A H 0.0064 0.5587 0.2867 0.086 Uiso 1 1 calc R . .
C52 C 0.0050(6) 0.6094(14) 0.3324(18) 0.080(15) Uani 1 1 d . . .
H52A H -0.0035 0.6304 0.3153 0.096 Uiso 1 1 calc R . .
C53 C 0.0116(6) 0.6196(11) 0.3736(14) 0.056(9) Uani 1 1 d . . .
H53A H 0.0077 0.6483 0.3850 0.067 Uiso 1 1 calc R . .
C54 C 0.0238(6) 0.5894(11) 0.3992(13) 0.058(10) Uani 1 1 d . . .
H54A H 0.0269 0.5970 0.4286 0.069 Uiso 1 1 calc R . .
C55 C 0.0605(7) 0.3853(15) 0.2627(15) 0.083(12) Uani 1 1 d DU . .
C56 C 0.0628(9) 0.3618(18) 0.221(2) 0.116(18) Uani 1 1 d DU . .
H56A H 0.0722 0.3354 0.2213 0.140 Uiso 1 1 calc R . .
C57 C 0.0528(10) 0.374(2) 0.182(2) 0.14(2) Uani 1 1 d DU . .
H57A H 0.0557 0.3560 0.1569 0.163 Uiso 1 1 calc R . .
C58 C 0.0390(14) 0.410(3) 0.180(3) 0.16(3) Uani 1 1 d DU . .
H58A H 0.0308 0.4172 0.1535 0.194 Uiso 1 1 calc R . .
C59 C 0.0369(14) 0.438(3) 0.217(3) 0.17(3) Uani 1 1 d DU . .
H59A H 0.0289 0.4662 0.2147 0.203 Uiso 1 1 calc R . .
C60 C 0.0462(9) 0.4262(18) 0.2582(17) 0.104(16) Uani 1 1 d DU . .
H60A H 0.0433 0.4446 0.2828 0.125 Uiso 1 1 calc R . .
C61 C 0.1798(6) 0.4225(10) 0.2503(12) 0.052(9) Uani 1 1 d . . .
C62 C 0.1650(7) 0.4158(12) 0.2142(12) 0.060(10) Uani 1 1 d . . .
H62A H 0.1494 0.4044 0.2180 0.072 Uiso 1 1 calc R . .
C63 C 0.1736(8) 0.4263(12) 0.1718(12) 0.062(10) Uani 1 1 d . . .
H63A H 0.1628 0.4237 0.1481 0.074 Uiso 1 1 calc R . .
C64 C 0.1950(8) 0.4392(14) 0.1638(13) 0.075(12) Uani 1 1 d . . .
H64A H 0.2003 0.4448 0.1350 0.090 Uiso 1 1 calc R . .
C65 C 0.2106(7) 0.4448(13) 0.2001(12) 0.067(11) Uani 1 1 d . . .
H65A H 0.2265 0.4548 0.1954 0.081 Uiso 1 1 calc R . .
C66 C 0.2032(6) 0.4360(11) 0.2415(12) 0.057(9) Uani 1 1 d . . .
H66A H 0.2141 0.4391 0.2648 0.069 Uiso 1 1 calc R . .
C67 C 0.1448(7) 0.6081(12) 0.3613(14) 0.061(10) Uani 1 1 d . . .
C68 C 0.1484(10) 0.6010(17) 0.321(2) 0.112(19) Uani 1 1 d . . .
H68A H 0.1509 0.5707 0.3120 0.134 Uiso 1 1 calc R . .
C69 C 0.1489(11) 0.6355(19) 0.285(2) 0.15(3) Uani 1 1 d . . .
H69A H 0.1521 0.6295 0.2555 0.175 Uiso 1 1 calc R . .
C70 C 0.1436(12) 0.6819(18) 0.3044(19) 0.12(2) Uani 1 1 d . . .
H70A H 0.1442 0.7078 0.2864 0.147 Uiso 1 1 calc R . .
C71 C 0.1383(12) 0.6858(16) 0.345(2) 0.13(2) Uani 1 1 d . . .
H71A H 0.1333 0.7138 0.3562 0.150 Uiso 1 1 calc R . .
C72 C 0.1399(9) 0.6487(12) 0.3712(16) 0.097(17) Uani 1 1 d . . .
H72A H 0.1370 0.6541 0.4011 0.116 Uiso 1 1 calc R . .
C73 C 0.0904(6) 0.3267(10) 0.7146(11) 0.049(8) Uani 1 1 d . . .
C74 C 0.0846(7) 0.3556(13) 0.7471(13) 0.065(11) Uani 1 1 d . . .
H74A H 0.0819 0.3863 0.7408 0.078 Uiso 1 1 calc R . .
C75 C 0.0826(7) 0.3398(16) 0.7907(14) 0.073(12) Uani 1 1 d . . .
H75A H 0.0793 0.3603 0.8135 0.088 Uiso 1 1 calc R . .
C76 C 0.0853(7) 0.2985(15) 0.7991(13) 0.065(10) Uani 1 1 d U . .
H76A H 0.0819 0.2880 0.8276 0.078 Uiso 1 1 calc R . .
C77 C 0.0926(8) 0.2695(16) 0.7690(15) 0.086(13) Uani 1 1 d U . .
H77A H 0.0957 0.2394 0.7774 0.103 Uiso 1 1 calc R . .
C78 C 0.0959(8) 0.2822(13) 0.7246(15) 0.081(13) Uani 1 1 d . . .
H78A H 0.1015 0.2617 0.7033 0.097 Uiso 1 1 calc R . .
C79 C 0.0870(8) 0.1390(16) 0.5536(16) 0.097(14) Uani 1 1 d DU . .
C80 C 0.1018(8) 0.1024(14) 0.5596(13) 0.084(12) Uani 1 1 d DU . .
H80A H 0.1182 0.1075 0.5541 0.101 Uiso 1 1 calc R . .
C81 C 0.0961(11) 0.0623(17) 0.5718(16) 0.107(16) Uani 1 1 d DU . .
H81A H 0.1076 0.0390 0.5696 0.128 Uiso 1 1 calc R . .
C82 C 0.0761(17) 0.053(3) 0.586(3) 0.17(3) Uani 1 1 d DU . .
H82A H 0.0735 0.0268 0.6023 0.209 Uiso 1 1 calc R . .
C83 C 0.0575(16) 0.083(3) 0.579(3) 0.16(3) Uani 1 1 d DU . .
H83A H 0.0422 0.0749 0.5888 0.197 Uiso 1 1 calc R . .
C84 C 0.0602(11) 0.127(2) 0.555(2) 0.13(2) Uani 1 1 d DU . .
H84A H 0.0477 0.1440 0.5429 0.159 Uiso 1 1 calc R . .
C85 C 0.2109(6) 0.2183(10) 0.5903(10) 0.041(7) Uani 1 1 d U . .
C86 C 0.2204(7) 0.1795(13) 0.5741(14) 0.068(11) Uani 1 1 d . . .
H86A H 0.2169 0.1726 0.5446 0.081 Uiso 1 1 calc R . .
C87 C 0.2340(8) 0.1504(14) 0.5954(19) 0.091(15) Uani 1 1 d . . .
H87A H 0.2401 0.1241 0.5821 0.109 Uiso 1 1 calc R . .
C88 C 0.2386(10) 0.161(2) 0.637(2) 0.108(17) Uani 1 1 d U . .
H88A H 0.2466 0.1385 0.6533 0.130 Uiso 1 1 calc R . .
C89 C 0.2329(9) 0.2010(18) 0.6579(17) 0.099(15) Uani 1 1 d U . .
H89A H 0.2388 0.2095 0.6856 0.119 Uiso 1 1 calc R . .
C90 C 0.2165(10) 0.2283(18) 0.6314(19) 0.112(17) Uani 1 1 d U . .
H90A H 0.2096 0.2542 0.6441 0.135 Uiso 1 1 calc R . .
C91 C 0.2033(5) 0.4637(11) 0.6800(10) 0.044(8) Uani 1 1 d . . .
C92 C 0.2191(7) 0.4326(14) 0.7033(15) 0.081(13) Uani 1 1 d . . .
H92A H 0.2196 0.4017 0.6961 0.098 Uiso 1 1 calc R . .
C93 C 0.2335(8) 0.4500(14) 0.7367(15) 0.084(14) Uani 1 1 d . . .
H93A H 0.2434 0.4304 0.7530 0.101 Uiso 1 1 calc R . .
C94 C 0.2335(6) 0.4949(16) 0.7459(14) 0.079(13) Uani 1 1 d . . .
H94A H 0.2428 0.5058 0.7694 0.094 Uiso 1 1 calc R . .
C95 C 0.2199(6) 0.5252(13) 0.7210(12) 0.058(9) Uani 1 1 d . . .
H95A H 0.2214 0.5568 0.7245 0.069 Uiso 1 1 calc R . .
C96 C 0.2050(5) 0.5073(12) 0.6923(10) 0.049(8) Uani 1 1 d . . .
H96A H 0.1942 0.5275 0.6789 0.059 Uiso 1 1 calc R . .
C1' C 0.3040(16) 0.301(2) 0.3715(17) 0.112(5) Uiso 0.50 1 d PD A -1
C5' C 0.3028(15) 0.2778(18) 0.4119(17) 0.112(5) Uiso 0.50 1 d PD A -1
C2' C 0.3042(13) 0.2294(18) 0.410(2) 0.112(5) Uiso 0.50 1 d PD A -1
C6' C 0.3053(18) 0.203(2) 0.3715(19) 0.112(5) Uiso 0.50 1 d PD A -1
C9' C 0.3065(17) 0.2773(19) 0.3307(19) 0.112(5) Uiso 0.50 1 d PD A -1
C10' C 0.3082(16) 0.2288(19) 0.3315(19) 0.112(5) Uiso 0.50 1 d PD A -1
C22' C 0.2909(15) 0.163(3) 0.3622(18) 0.112(5) Uiso 0.50 1 d PD A -1
C8' C 0.2890(14) 0.341(2) 0.3630(17) 0.112(5) Uiso 0.50 1 d PD A -1
C3' C 0.2867(10) 0.2925(18) 0.445(2) 0.112(5) Uiso 0.50 1 d PD A -1
C11' C 0.2767(10) 0.2527(17) 0.465(2) 0.112(5) Uiso 0.50 1 d PD A -1
C7' C 0.2872(15) 0.214(2) 0.443(3) 0.112(5) Uiso 0.50 1 d PD A -1
C4' C 0.2817(11) 0.340(2) 0.3179(17) 0.112(5) Uiso 0.50 1 d PD A -1
C21' C 0.2923(15) 0.301(2) 0.297(2) 0.112(5) Uiso 0.50 1 d PD A -1
C24' C 0.2805(12) 0.2754(19) 0.265(3) 0.112(5) Uiso 0.50 1 d PD A -1
C13' C 0.2569(12) 0.350(3) 0.307(2) 0.112(5) Uiso 0.50 1 d PD A -1
C18' C 0.2834(10) 0.166(2) 0.3174(18) 0.112(5) Uiso 0.50 1 d PD A -1
C16' C 0.2958(14) 0.204(2) 0.297(2) 0.112(5) Uiso 0.50 1 d PD A -1
C27' C 0.2820(14) 0.2269(19) 0.263(2) 0.112(5) Uiso 0.50 1 d PD A -1
C17F C 0.2590(12) 0.2094(18) 0.246(2) 0.112(5) Uiso 0.50 1 d PD A -1
C29' C 0.2732(12) 0.356(3) 0.3964(19) 0.112(5) Uiso 0.50 1 d PD A -1
C25' C 0.2720(12) 0.329(3) 0.436(2) 0.112(5) Uiso 0.50 1 d PD A -1
C30' C 0.2494(11) 0.371(3) 0.3866(19) 0.112(5) Uiso 0.50 1 d PD A -1
C19' C 0.2420(11) 0.363(4) 0.342(2) 0.112(5) Uiso 0.50 1 d PD A -1
C23F C 0.2424(11) 0.247(2) 0.245(3) 0.112(5) Uiso 0.50 1 d PD A -1
C23' C 0.2560(9) 0.2885(19) 0.253(3) 0.112(5) Uiso 0.50 1 d PD A -1
C28' C 0.2453(11) 0.328(3) 0.273(3) 0.112(5) Uiso 0.50 1 d PD A -1
C24F C 0.2183(14) 0.246(3) 0.262(4) 0.112(5) Uiso 0.50 1 d PD A -1
C17' C 0.2460(11) 0.178(4) 0.273(2) 0.112(5) Uiso 0.50 1 d PD A -1
C28F C 0.2596(11) 0.152(3) 0.304(2) 0.112(5) Uiso 0.50 1 d PD A -1
C19F C 0.2445(11) 0.139(4) 0.341(2) 0.112(5) Uiso 0.50 1 d PD A -1
C14F C 0.2741(10) 0.174(2) 0.437(2) 0.112(5) Uiso 0.50 1 d PD A -1
C30F C 0.2507(13) 0.133(3) 0.3856(19) 0.112(5) Uiso 0.50 1 d PD A -1
C26F C 0.2740(13) 0.150(3) 0.3952(19) 0.112(5) Uiso 0.50 1 d PD A -1
C9F C 0.194(2) 0.228(3) 0.321(3) 0.112(5) Uiso 0.50 1 d PD A -1
C21F C 0.2065(18) 0.213(3) 0.283(3) 0.112(5) Uiso 0.50 1 d PD A -1
C4F C 0.2208(13) 0.174(3) 0.287(2) 0.112(5) Uiso 0.50 1 d PD A -1
C13F C 0.2219(13) 0.150(3) 0.329(3) 0.112(5) Uiso 0.50 1 d PD A -1
C10F C 0.1904(16) 0.273(2) 0.317(3) 0.112(5) Uiso 0.50 1 d PD A -1
C16F C 0.2068(13) 0.285(3) 0.283(3) 0.112(5) Uiso 0.50 1 d PD A -1
C27F C 0.2217(14) 0.326(2) 0.292(3) 0.112(5) Uiso 0.50 1 d PD A -1
C18F C 0.2191(14) 0.351(3) 0.332(2) 0.112(5) Uiso 0.50 1 d PD A -1
C22F C 0.2055(16) 0.335(4) 0.367(2) 0.112(5) Uiso 0.50 1 d PD A -1
C6F C 0.191(2) 0.297(3) 0.356(3) 0.112(5) Uiso 0.50 1 d PD A -1
C15' C 0.2475(9) 0.328(2) 0.454(3) 0.112(5) Uiso 0.50 1 d PD A -1
C20' C 0.2361(11) 0.353(3) 0.4218(18) 0.112(5) Uiso 0.50 1 d PD A -1
C26' C 0.2123(13) 0.337(3) 0.412(2) 0.112(5) Uiso 0.50 1 d PD A -1
C15F C 0.2489(10) 0.175(2) 0.450(3) 0.112(5) Uiso 0.50 1 d PD A -1
C29F C 0.2357(10) 0.144(2) 0.422(3) 0.112(5) Uiso 0.50 1 d PD A -1
C14' C 0.2039(18) 0.295(2) 0.422(3) 0.112(5) Uiso 0.50 1 d PD A -1
C2F C 0.191(2) 0.269(2) 0.392(3) 0.112(5) Uiso 0.50 1 d PD A -1
C7F C 0.2109(8) 0.2726(15) 0.459(2) 0.112(5) Uiso 0.50 1 d PGD A -1
C3F C 0.2133(8) 0.2252(14) 0.4606(17) 0.112(5) Uiso 0.50 1 d PGD A -1
C11F C 0.2377(8) 0.2149(14) 0.4666(19) 0.112(5) Uiso 0.50 1 d PGD A -1
C12F C 0.2505(7) 0.2559(17) 0.469(2) 0.112(5) Uiso 0.50 1 d PGD A -1
C12' C 0.2339(9) 0.2915(14) 0.465(2) 0.112(5) Uiso 0.50 1 d PGD A -1
C5F C 0.2062(14) 0.201(2) 0.4257(18) 0.112(5) Uiso 0.50 1 d PGD A -1
C25F C 0.2148(12) 0.1623(19) 0.404(2) 0.112(5) Uiso 0.50 1 d PGD A -1
C8F C 0.2052(13) 0.162(2) 0.3616(17) 0.112(5) Uiso 0.50 1 d PGD A -1
C1F C 0.1906(12) 0.200(2) 0.3567(15) 0.112(5) Uiso 0.50 1 d PGD A -1
C20F C 0.1912(12) 0.2246(19) 0.3963(19) 0.112(5) Uiso 0.50 1 d PGD A -1
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
O5 Mn1 O4 145.4(8) . . ?
O5 Mn1 O8 88.0(7) . . ?
O4 Mn1 O8 72.6(7) . . ?
O5 Mn1 O1 71.9(7) . . ?
O4 Mn1 O1 94.7(8) . . ?
O8 Mn1 O1 123.2(7) . . ?
O5 Mn1 S5 77.4(5) . . ?
O4 Mn1 S5 122.5(6) . . ?
O8 Mn1 S5 75.2(5) . . ?
O1 Mn1 S5 142.7(6) . . ?
O5 Mn1 S1 127.3(6) . . ?
O4 Mn1 S1 76.1(5) . . ?
O8 Mn1 S1 144.6(5) . . ?
O1 Mn1 S1 75.0(6) . . ?
S5 Mn1 S1 109.4(3) . . ?
O5 Mn2 O2 145.1(7) . . ?
O5 Mn2 O1 72.1(7) . . ?
O2 Mn2 O1 93.7(8) . . ?
O5 Mn2 O6 89.0(7) . . ?
O2 Mn2 O6 72.6(7) . . ?
O1 Mn2 O6 124.3(7) . . ?
O5 Mn2 S2 127.9(6) . . ?
O2 Mn2 S2 75.4(5) . . ?
O1 Mn2 S2 75.3(6) . . ?
O6 Mn2 S2 143.1(6) . . ?
O5 Mn2 S6 76.0(5) . . ?
O2 Mn2 S6 124.8(6) . . ?
O1 Mn2 S6 141.5(6) . . ?
O6 Mn2 S6 75.4(5) . . ?
S2 Mn2 S6 109.6(3) . . ?
O7 Mn3 O2 145.7(8) . . ?
O7 Mn3 O3 72.9(8) . . ?
O2 Mn3 O3 93.7(8) . . ?
O7 Mn3 O6 88.4(8) . . ?
O2 Mn3 O6 72.8(7) . . ?
O3 Mn3 O6 123.9(8) . . ?
O7 Mn3 S7 76.3(6) . . ?
O2 Mn3 S7 123.2(6) . . ?
O3 Mn3 S7 143.1(6) . . ?
O6 Mn3 S7 74.4(5) . . ?
O7 Mn3 S3 127.2(6) . . ?
O2 Mn3 S3 75.8(6) . . ?
O3 Mn3 S3 74.1(6) . . ?
O6 Mn3 S3 144.4(5) . . ?
S7 Mn3 S3 110.6(3) . . ?
O7 Mn4 O4 144.0(8) . . ?
O7 Mn4 O8 88.6(8) . . ?
O4 Mn4 O8 71.9(7) . . ?
O7 Mn4 O3 72.5(8) . . ?
O4 Mn4 O3 92.8(8) . . ?
O8 Mn4 O3 122.9(8) . . ?
O7 Mn4 S8 77.6(6) . . ?
O4 Mn4 S8 124.2(6) . . ?
O8 Mn4 S8 76.9(5) . . ?
O3 Mn4 S8 142.9(6) . . ?
O7 Mn4 S4 128.3(6) . . ?
O4 Mn4 S4 76.1(6) . . ?
O8 Mn4 S4 143.1(5) . . ?
O3 Mn4 S4 75.8(6) . . ?
S8 Mn4 S4 107.8(3) . . ?
C2 S1 C24 102.1(13) . . ?
C2 S1 Mn1 96.8(10) . . ?
C24 S1 Mn1 93.9(11) . . ?
C6 S2 C8 100.2(15) . . ?
C6 S2 Mn2 96.6(11) . . ?
C8 S2 Mn2 94.4(11) . . ?
C12 S3 C14 102.3(13) . . ?
C12 S3 Mn3 95.0(10) . . ?
C14 S3 Mn3 94.5(10) . . ?
C18 S4 C20 98.8(13) . . ?
C18 S4 Mn4 95.3(10) . . ?
C20 S4 Mn4 95.1(10) . . ?
C48 S5 C26 103.2(13) . . ?
C48 S5 Mn1 93.6(10) . . ?
C26 S5 Mn1 94.9(9) . . ?
C30 S6 C32 101.9(13) . . ?
C30 S6 Mn2 95.0(9) . . ?
C32 S6 Mn2 92.3(11) . . ?
C36 S7 C38 101.6(13) . . ?
C36 S7 Mn3 95.3(10) . . ?
C38 S7 Mn3 94.2(9) . . ?
C42 S8 C44 102.8(13) . . ?
C42 S8 Mn4 94.2(9) . . ?
C44 S8 Mn4 92.9(10) . . ?
C1 O1 Mn2 125.5(18) . . ?
C1 O1 Mn1 123.9(19) . . ?
Mn2 O1 Mn1 99.5(9) . . ?
C7 O2 Mn3 126.6(17) . . ?
C7 O2 Mn2 126.3(17) . . ?
Mn3 O2 Mn2 101.0(8) . . ?
C13 O3 Mn3 124.7(18) . . ?
C13 O3 Mn4 122.5(18) . . ?
Mn3 O3 Mn4 98.3(9) . . ?
C19 O4 Mn1 126.8(17) . . ?
C19 O4 Mn4 124.8(18) . . ?
Mn1 O4 Mn4 102.4(8) . . ?
C25 O5 Mn1 125.1(17) . . ?
C25 O5 Mn2 125.8(16) . . ?
Mn1 O5 Mn2 104.9(8) . . ?
C31 O6 Mn2 119.7(17) . . ?
C31 O6 Mn3 121.2(17) . . ?
Mn2 O6 Mn3 97.8(8) . . ?
C37 O7 Mn3 126.9(18) . . ?
C37 O7 Mn4 124.2(17) . . ?
Mn3 O7 Mn4 105.3(9) . . ?
C43 O8 Mn1 119.5(17) . . ?
C43 O8 Mn4 116.5(16) . . ?
Mn1 O8 Mn4 98.3(8) . . ?
O1 C1 C2 125(3) . . ?
O1 C1 C6 121(3) . . ?
C2 C1 C6 114(3) . . ?
C3 C2 C1 125(3) . . ?
C3 C2 S1 119(2) . . ?
C1 C2 S1 116(2) . . ?
C2 C3 C4 120(3) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 119(3) . . ?
C5 C4 C49 122(3) . . ?
C3 C4 C49 118(3) . . ?
C4 C5 C6 124(3) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C5 C6 C1 119(3) . . ?
C5 C6 S2 123(2) . . ?
C1 C6 S2 118(2) . . ?
O2 C7 C8 121(3) . . ?
O2 C7 C12 123(2) . . ?
C8 C7 C12 116(3) . . ?
C7 C8 C9 120(3) . . ?
C7 C8 S2 121(3) . . ?
C9 C8 S2 118(2) . . ?
C10 C9 C8 120(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 118(3) . . ?
C9 C10 C55 118(3) . . ?
C11 C10 C55 124(3) . . ?
C12 C11 C10 121(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C7 125(3) . . ?
C11 C12 S3 117(2) . . ?
C7 C12 S3 118(2) . . ?
O3 C13 C14 121(3) . . ?
O3 C13 C18 122(3) . . ?
C14 C13 C18 117(3) . . ?
C13 C14 C15 120(3) . . ?
C13 C14 S3 121(2) . . ?
C15 C14 S3 119(2) . . ?
C16 C15 C14 123(3) . . ?
C16 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C17 C16 C15 117(3) . . ?
C17 C16 C61 121(3) . . ?
C15 C16 C61 122(3) . . ?
C16 C17 C18 123(3) . . ?
C16 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C17 C18 C13 120(3) . . ?
C17 C18 S4 120(2) . . ?
C13 C18 S4 120(2) . . ?
C24 C19 O4 120(3) . . ?
C24 C19 C20 117(3) . . ?
O4 C19 C20 123(3) . . ?
C19 C20 C21 123(3) . . ?
C19 C20 S4 119(2) . . ?
C21 C20 S4 118(2) . . ?
C22 C21 C20 120(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 116(3) . . ?
C21 C22 C67 124(3) . . ?
C23 C22 C67 119(3) . . ?
C24 C23 C22 120(3) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C19 C24 C23 123(3) . . ?
C19 C24 S1 121(3) . . ?
C23 C24 S1 116(2) . . ?
O5 C25 C30 124(3) . . ?
O5 C25 C26 123(2) . . ?
C30 C25 C26 112(3) . . ?
C27 C26 C25 124(3) . . ?
C27 C26 S5 119(2) . . ?
C25 C26 S5 116(2) . . ?
C26 C27 C28 120(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C29 119(3) . . ?
C27 C28 C73 121(3) . . ?
C29 C28 C73 120(3) . . ?
C30 C29 C28 119(3) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 C30 C25 125(3) . . ?
C29 C30 S6 119(2) . . ?
C25 C30 S6 116(2) . . ?
O6 C31 C32 123(3) . . ?
O6 C31 C36 122(2) . . ?
C32 C31 C36 115(3) . . ?
C31 C32 C33 121(3) . . ?
C31 C32 S6 119(2) . . ?
C33 C32 S6 120(2) . . ?
C34 C33 C32 122(3) . . ?
C34 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C35 C34 C33 117(3) . . ?
C35 C34 C79 119(3) . . ?
C33 C34 C79 123(3) . . ?
C34 C35 C36 124(3) . . ?
C34 C35 H35A 117.9 . . ?
C36 C35 H35A 117.9 . . ?
C35 C36 C31 120(3) . . ?
C35 C36 S7 122(2) . . ?
C31 C36 S7 117(2) . . ?
O7 C37 C38 121(2) . . ?
O7 C37 C42 123(3) . . ?
C38 C37 C42 116(2) . . ?
C37 C38 C39 120(3) . . ?
C37 C38 S7 119(2) . . ?
C39 C38 S7 121(2) . . ?
C40 C39 C38 126(3) . . ?
C40 C39 H39A 117.2 . . ?
C38 C39 H39A 117.2 . . ?
C39 C40 C41 116(3) . . ?
C39 C40 C85 122(3) . . ?
C41 C40 C85 121(3) . . ?
C40 C41 C42 120(3) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C37 C42 C41 123(3) . . ?
C37 C42 S8 119(2) . . ?
C41 C42 S8 118(2) . . ?
O8 C43 C44 125(3) . . ?
O8 C43 C48 122(3) . . ?
C44 C43 C48 113(3) . . ?
C45 C44 C43 124(2) . . ?
C45 C44 S8 119(2) . . ?
C43 C44 S8 117(2) . . ?
C44 C45 C46 121(2) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.3 . . ?
C47 C46 C45 117(3) . . ?
C47 C46 C91 122(3) . . ?
C45 C46 C91 121(2) . . ?
C48 C47 C46 123(3) . . ?
C48 C47 H47A 118.6 . . ?
C46 C47 H47A 118.6 . . ?
C47 C48 C43 122(3) . . ?
C47 C48 S5 120(2) . . ?
C43 C48 S5 118(2) . . ?
C54 C49 C50 119(3) . . ?
C54 C49 C4 123(4) . . ?
C50 C49 C4 118(3) . . ?
C51 C50 C49 119(4) . . ?
C51 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
C52 C51 C50 119(4) . . ?
C52 C51 H51A 120.4 . . ?
C50 C51 H51A 120.4 . . ?
C53 C52 C51 119(3) . . ?
C53 C52 H52A 120.5 . . ?
C51 C52 H52A 120.5 . . ?
C52 C53 C54 121(4) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C49 C54 C53 123(4) . . ?
C49 C54 H54A 118.7 . . ?
C53 C54 H54A 118.7 . . ?
C56 C55 C60 111(4) . . ?
C56 C55 C10 126(4) . . ?
C60 C55 C10 122(4) . . ?
C57 C56 C55 127(5) . . ?
C57 C56 H56A 116.3 . . ?
C55 C56 H56A 116.3 . . ?
C58 C57 C56 120(7) . . ?
C58 C57 H57A 120.2 . . ?
C56 C57 H57A 120.2 . . ?
C57 C58 C59 118(8) . . ?
C57 C58 H58A 120.8 . . ?
C59 C58 H58A 120.8 . . ?
C60 C59 C58 123(7) . . ?
C60 C59 H59A 118.6 . . ?
C58 C59 H59A 118.6 . . ?
C59 C60 C55 120(5) . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
C66 C61 C62 116(4) . . ?
C66 C61 C16 122(3) . . ?
C62 C61 C16 122(3) . . ?
C61 C62 C63 120(4) . . ?
C61 C62 H62A 120.1 . . ?
C63 C62 H62A 120.1 . . ?
C64 C63 C62 124(4) . . ?
C64 C63 H63A 118.2 . . ?
C62 C63 H63A 118.2 . . ?
C63 C64 C65 117(4) . . ?
C63 C64 H64A 121.4 . . ?
C65 C64 H64A 121.4 . . ?
C66 C65 C64 121(3) . . ?
C66 C65 H65A 119.4 . . ?
C64 C65 H65A 119.4 . . ?
C65 C66 C61 122(4) . . ?
C65 C66 H66A 119.2 . . ?
C61 C66 H66A 119.2 . . ?
C72 C67 C68 115(4) . . ?
C72 C67 C22 128(4) . . ?
C68 C67 C22 117(4) . . ?
C67 C68 C69 127(6) . . ?
C67 C68 H68A 116.7 . . ?
C69 C68 H68A 116.7 . . ?
C68 C69 C70 110(5) . . ?
C68 C69 H69A 125.1 . . ?
C70 C69 H69A 125.1 . . ?
C71 C70 C69 120(5) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 119(5) . . ?
C70 C71 H71A 120.5 . . ?
C72 C71 H71A 120.5 . . ?
C67 C72 C71 129(5) . . ?
C67 C72 H72A 115.3 . . ?
C71 C72 H72A 115.3 . . ?
C74 C73 C78 120(4) . . ?
C74 C73 C28 121(3) . . ?
C78 C73 C28 119(3) . . ?
C73 C74 C75 120(4) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C76 C75 C74 120(4) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C75 C76 C77 122(4) . . ?
C75 C76 H76A 119.2 . . ?
C77 C76 H76A 119.2 . . ?
C76 C77 C78 122(4) . . ?
C76 C77 H77A 118.9 . . ?
C78 C77 H77A 118.9 . . ?
C73 C78 C77 116(4) . . ?
C73 C78 H78A 122.2 . . ?
C77 C78 H78A 122.2 . . ?
C80 C79 C34 129(4) . . ?
C80 C79 C84 113(4) . . ?
C34 C79 C84 117(4) . . ?
C81 C80 C79 128(5) . . ?
C81 C80 H80A 115.8 . . ?
C79 C80 H80A 115.8 . . ?
C82 C81 C80 121(7) . . ?
C82 C81 H81A 119.3 . . ?
C80 C81 H81A 119.3 . . ?
C81 C82 C83 119(8) . . ?
C81 C82 H82A 120.3 . . ?
C83 C82 H82A 120.3 . . ?
C82 C83 C84 124(8) . . ?
C82 C83 H83A 118.0 . . ?
C84 C83 H83A 118.0 . . ?
C83 C84 C79 108(6) . . ?
C83 C84 H84A 125.8 . . ?
C79 C84 H84A 125.8 . . ?
C90 C85 C86 116(4) . . ?
C90 C85 C40 120(4) . . ?
C86 C85 C40 124(3) . . ?
C87 C86 C85 126(5) . . ?
C87 C86 H86A 116.8 . . ?
C85 C86 H86A 116.8 . . ?
C88 C87 C86 116(5) . . ?
C88 C87 H87A 122.1 . . ?
C86 C87 H87A 122.1 . . ?
C87 C88 C89 127(5) . . ?
C87 C88 H88A 116.7 . . ?
C89 C88 H88A 116.7 . . ?
C88 C89 C90 111(5) . . ?
C88 C89 H89A 124.6 . . ?
C90 C89 H89A 124.6 . . ?
C85 C90 C89 123(5) . . ?
C85 C90 H90A 118.5 . . ?
C89 C90 H90A 118.5 . . ?
C96 C91 C46 125(3) . . ?
C96 C91 C92 115(3) . . ?
C46 C91 C92 119(3) . . ?
C93 C92 C91 118(4) . . ?
C93 C92 H92A 121.0 . . ?
C91 C92 H92A 121.0 . . ?
C94 C93 C92 121(4) . . ?
C94 C93 H93A 119.6 . . ?
C92 C93 H93A 119.6 . . ?
C93 C94 C95 121(4) . . ?
C93 C94 H94A 119.5 . . ?
C95 C94 H94A 119.5 . . ?
C96 C95 C94 116(3) . . ?
C96 C95 H95A 121.8 . . ?
C94 C95 H95A 121.8 . . ?
C95 C96 C91 128(3) . . ?
C95 C96 H96A 116.0 . . ?
C91 C96 H96A 116.0 . . ?
C5' C1' C9' 122(5) . . ?
C5' C1' C8' 121(5) . . ?
C9' C1' C8' 107(4) . . ?
C1' C5' C3' 120(5) . . ?
C1' C5' C2' 116(4) . . ?
C3' C5' C2' 112(5) . . ?
C6' C2' C5' 127(6) . . ?
C6' C2' C7' 116(4) . . ?
C5' C2' C7' 104(4) . . ?
C2' C6' C10' 114(5) . . ?
C2' C6' C22' 126(6) . . ?
C10' C6' C22' 109(4) . . ?
C1' C9' C10' 119(5) . . ?
C1' C9' C21' 108(5) . . ?
C10' C9' C21' 122(4) . . ?
C9' C10' C6' 122(5) . . ?
C9' C10' C16' 117(5) . . ?
C6' C10' C16' 106(4) . . ?
C26F C22' C18' 120(6) . . ?
C26F C22' C6' 116(5) . . ?
C18' C22' C6' 107(5) . . ?
C29' C8' C4' 121(5) . . ?
C29' C8' C1' 119(4) . . ?
C4' C8' C1' 108(4) . . ?
C25' C3' C5' 118(5) . . ?
C25' C3' C11' 119(4) . . ?
C5' C3' C11' 107(4) . . ?
C3' C11' C7' 106(4) . . ?
C3' C11' C12F 111(5) . . ?
C7' C11' C12F 119(5) . . ?
C14F C7' C2' 121(5) . . ?
C14F C7' C11' 121(5) . . ?
C2' C7' C11' 111(4) . . ?
C21' C4' C8' 109(4) . . ?
C21' C4' C13' 118(5) . . ?
C8' C4' C13' 118(5) . . ?
C24' C21' C4' 123(5) . . ?
C24' C21' C9' 119(5) . . ?
C4' C21' C9' 108(4) . . ?
C21' C24' C27' 122(5) . . ?
C21' C24' C23' 118(5) . . ?
C27' C24' C23' 108(4) . . ?
C28' C13' C19' 115(7) . . ?
C28' C13' C4' 120(5) . . ?
C19' C13' C4' 117(5) . . ?
C22' C18' C28F 121(4) . . ?
C22' C18' C16' 108(4) . . ?
C28F C18' C16' 122(4) . . ?
C10' C16' C18' 108(5) . . ?
C10' C16' C27' 122(5) . . ?
C18' C16' C27' 114(5) . . ?
C24' C27' C16' 118(5) . . ?
C24' C27' C17F 108(4) . . ?
C16' C27' C17F 123(5) . . ?
C17' C17F C23F 101(7) . . ?
C17' C17F C27' 118(5) . . ?
C23F C17F C27' 107(4) . . ?
C8' C29' C30' 122(5) . . ?
C8' C29' C25' 117(5) . . ?
C30' C29' C25' 108(4) . . ?
C3' C25' C15' 118(5) . . ?
C3' C25' C29' 124(5) . . ?
C15' C25' C29' 111(4) . . ?
C20' C30' C29' 102(4) . . ?
C20' C30' C19' 119(6) . . ?
C29' C30' C19' 114(5) . . ?
C18F C19' C13' 108(7) . . ?
C18F C19' C30' 122(5) . . ?
C13' C19' C30' 126(5) . . ?
C17F C23F C24F 126(7) . . ?
C17F C23F C23' 108(4) . . ?
C24F C23F C23' 115(5) . . ?
C28' C23' C24' 120(5) . . ?
C28' C23' C23F 122(5) . . ?
C24' C23' C23F 107(5) . . ?
C13' C28' C27F 98(7) . . ?
C13' C28' C23' 121(5) . . ?
C27F C28' C23' 120(6) . . ?
C21F C24F C23F 129(9) . . ?
C21F C24F C16F 99(7) . . ?
C23F C24F C16F 124(5) . . ?
C17F C17' C28F 117(5) . . ?
C17F C17' C4F 134(7) . . ?
C28F C17' C4F 105(4) . . ?
C17' C28F C18' 122(5) . . ?
C17' C28F C19F 111(5) . . ?
C18' C28F C19F 113(5) . . ?
C13F C19F C30F 121(7) . . ?
C13F C19F C28F 105(4) . . ?
C30F C19F C28F 129(5) . . ?
C7' C14F C26F 121(5) . . ?
C7' C14F C15F 116(5) . . ?
C26F C14F C15F 104(4) . . ?
C19F C30F C26F 112(5) . . ?
C19F C30F C29F 125(8) . . ?
C26F C30F C29F 106(4) . . ?
C22' C26F C30F 123(5) . . ?
C22' C26F C14F 120(4) . . ?
C30F C26F C14F 111(4) . . ?
C10F C9F C1F 129(7) . . ?
C10F C9F C21F 109(7) . . ?
C1F C9F C21F 121(6) . . ?
C24F C21F C4F 111(8) . . ?
C24F C21F C9F 113(8) . . ?
C4F C21F C9F 119(6) . . ?
C21F C4F C17' 118(8) . . ?
C21F C4F C13F 119(5) . . ?
C17' C4F C13F 105(5) . . ?
C19F C13F C8F 120(8) . . ?
C19F C13F C4F 113(5) . . ?
C8F C13F C4F 118(5) . . ?
C9F C10F C6F 115(9) . . ?
C9F C10F C16F 102(8) . . ?
C6F C10F C16F 119(5) . . ?
C10F C16F C24F 113(7) . . ?
C10F C16F C27F 115(5) . . ?
C24F C16F C27F 118(5) . . ?
C28' C27F C18F 114(7) . . ?
C28' C27F C16F 118(5) . . ?
C18F C27F C16F 122(5) . . ?
C19' C18F C22F 115(5) . . ?
C19' C18F C27F 104(7) . . ?
C22F C18F C27F 121(5) . . ?
C18F C22F C6F 114(5) . . ?
C18F C22F C26' 125(5) . . ?
C6F C22F C26' 114(8) . . ?
C10F C6F C2F 113(8) . . ?
C10F C6F C22F 129(7) . . ?
C2F C6F C22F 107(8) . . ?
C12' C15' C20' 110(5) . . ?
C12' C15' C25' 129(6) . . ?
C20' C15' C25' 99(5) . . ?
C15' C20' C30' 120(5) . . ?
C15' C20' C26' 114(5) . . ?
C30' C20' C26' 116(4) . . ?
C14' C26' C22F 95(7) . . ?
C14' C26' C20' 124(7) . . ?
C22F C26' C20' 118(6) . . ?
C11F C15F C29F 121(5) . . ?
C11F C15F C14F 122(5) . . ?
C29F C15F C14F 109(4) . . ?
C25F C29F C30F 106(7) . . ?
C25F C29F C15F 114(5) . . ?
C30F C29F C15F 108(5) . . ?
C26' C14' C7F 123(6) . . ?
C26' C14' C2F 122(6) . . ?
C7F C14' C2F 114(5) . . ?
C20F C2F C14' 120(5) . . ?
C20F C2F C6F 132(8) . . ?
C14' C2F C6F 101(6) . . ?
C14' C7F C3F 122(4) . . ?
C14' C7F C12' 99(5) . . ?
C3F C7F C12' 108.0 . . ?
C5F C3F C11F 106(4) . . ?
C5F C3F C7F 119(4) . . ?
C11F C3F C7F 108.0 . . ?
C3F C11F C12F 108.0 . . ?
C3F C11F C15F 124(4) . . ?
C12F C11F C15F 121(4) . . ?
C11F C12F C12' 108.0 . . ?
C11F C12F C11' 116(3) . . ?
C12' C12F C11' 134(4) . . ?
C15' C12' C12F 104(4) . . ?
C15' C12' C7F 143(4) . . ?
C12F C12' C7F 108.0 . . ?
C3F C5F C20F 115(4) . . ?
C3F C5F C25F 135(4) . . ?
C20F C5F C25F 108.0 . . ?
C29F C25F C8F 133(5) . . ?
C29F C25F C5F 115(4) . . ?
C8F C25F C5F 108.0 . . ?
C13F C8F C25F 114(6) . . ?
C13F C8F C1F 121(5) . . ?
C25F C8F C1F 108.0 . . ?
C9F C1F C20F 112(6) . . ?
C9F C1F C8F 119(5) . . ?
C20F C1F C8F 108.0 . . ?
C2F C20F C5F 123(5) . . ?
C2F C20F C1F 115(6) . . ?
C5F C20F C1F 108.0 . . ?
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 O5 2.073(18) . ?
Mn1 O4 2.09(2) . ?
Mn1 O8 2.176(18) . ?
Mn1 O1 2.18(2) . ?
Mn1 S5 2.646(9) . ?
Mn1 S1 2.685(8) . ?
Mn2 O5 2.094(18) . ?
Mn2 O2 2.142(19) . ?
Mn2 O1 2.15(2) . ?
Mn2 O6 2.175(17) . ?
Mn2 S2 2.679(9) . ?
Mn2 S6 2.689(9) . ?
Mn3 O7 2.08(2) . ?
Mn3 O2 2.117(19) . ?
Mn3 O3 2.18(2) . ?
Mn3 O6 2.188(19) . ?
Mn3 S7 2.677(8) . ?
Mn3 S3 2.715(9) . ?
Mn4 O7 2.09(2) . ?
Mn4 O4 2.131(18) . ?
Mn4 O8 2.179(19) . ?
Mn4 O3 2.19(2) . ?
Mn4 S8 2.659(9) . ?
Mn4 S4 2.699(9) . ?
S1 C2 1.79(3) . ?
S1 C24 1.81(3) . ?
S2 C6 1.74(3) . ?
S2 C8 1.77(3) . ?
S3 C12 1.80(3) . ?
S3 C14 1.81(3) . ?
S4 C18 1.79(3) . ?
S4 C20 1.81(3) . ?
S5 C48 1.77(3) . ?
S5 C26 1.79(3) . ?
S6 C30 1.79(3) . ?
S6 C32 1.80(3) . ?
S7 C36 1.77(3) . ?
S7 C38 1.80(3) . ?
S8 C42 1.80(3) . ?
S8 C44 1.80(3) . ?
O1 C1 1.26(3) . ?
O2 C7 1.29(3) . ?
O3 C13 1.32(3) . ?
O4 C19 1.35(4) . ?
O5 C25 1.26(3) . ?
O6 C31 1.29(3) . ?
O7 C37 1.32(3) . ?
O8 C43 1.28(3) . ?
C1 C2 1.42(4) . ?
C1 C6 1.48(4) . ?
C2 C3 1.38(4) . ?
C3 C4 1.38(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.36(4) . ?
C4 C49 1.50(4) . ?
C5 C6 1.40(4) . ?
C5 H5A 0.9500 . ?
C7 C8 1.37(4) . ?
C7 C12 1.42(4) . ?
C8 C9 1.46(4) . ?
C9 C10 1.32(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.48(5) . ?
C10 C55 1.49(5) . ?
C11 C12 1.25(4) . ?
C11 H11A 0.9500 . ?
C13 C14 1.35(4) . ?
C13 C18 1.41(4) . ?
C14 C15 1.39(4) . ?
C15 C16 1.37(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.34(4) . ?
C16 C61 1.46(5) . ?
C17 C18 1.39(4) . ?
C17 H17A 0.9500 . ?
C19 C24 1.34(4) . ?
C19 C20 1.37(4) . ?
C20 C21 1.40(4) . ?
C21 C22 1.36(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.45(4) . ?
C22 C67 1.50(5) . ?
C23 C24 1.36(4) . ?
C23 H23A 0.9500 . ?
C25 C30 1.43(4) . ?
C25 C26 1.45(4) . ?
C26 C27 1.38(4) . ?
C27 C28 1.39(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.44(5) . ?
C28 C73 1.50(5) . ?
C29 C30 1.37(4) . ?
C29 H29A 0.9500 . ?
C31 C32 1.39(4) . ?
C31 C36 1.43(4) . ?
C32 C33 1.41(4) . ?
C33 C34 1.36(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.33(4) . ?
C34 C79 1.44(5) . ?
C35 C36 1.37(4) . ?
C35 H35A 0.9500 . ?
C37 C38 1.38(4) . ?
C37 C42 1.40(4) . ?
C38 C39 1.39(4) . ?
C39 C40 1.34(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.40(4) . ?
C40 C85 1.45(4) . ?
C41 C42 1.40(4) . ?
C41 H41A 0.9500 . ?
C43 C44 1.43(4) . ?
C43 C48 1.43(4) . ?
C44 C45 1.35(4) . ?
C45 C46 1.40(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.38(4) . ?
C46 C91 1.46(4) . ?
C47 C48 1.37(4) . ?
C47 H47A 0.9500 . ?
C49 C54 1.34(5) . ?
C49 C50 1.44(5) . ?
C50 C51 1.43(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.42(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.35(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.38(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.46(7) . ?
C55 C60 1.47(6) . ?
C56 C57 1.37(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.34(8) . ?
C57 H57A 0.9500 . ?
C58 C59 1.44(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.40(8) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.40(4) . ?
C61 C62 1.40(5) . ?
C62 C63 1.43(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.29(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.43(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.36(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C72 1.28(5) . ?
C67 C68 1.29(6) . ?
C68 C69 1.50(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.54(8) . ?
C69 H69A 0.9500 . ?
C70 C71 1.28(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.38(6) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.36(5) . ?
C73 C78 1.40(5) . ?
C74 C75 1.43(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.27(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.33(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.43(6) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.38(6) . ?
C79 C84 1.55(7) . ?
C80 C81 1.30(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.24(9) . ?
C81 H81A 0.9500 . ?
C82 C83 1.38(10) . ?
C82 H82A 0.9500 . ?
C83 C84 1.51(9) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C85 C90 1.34(6) . ?
C85 C86 1.37(5) . ?
C86 C87 1.33(5) . ?
C86 H86A 0.9500 . ?
C87 C88 1.33(7) . ?
C87 H87A 0.9500 . ?
C88 C89 1.41(7) . ?
C88 H88A 0.9500 . ?
C89 C90 1.48(7) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 C96 1.36(4) . ?
C91 C92 1.47(5) . ?
C92 C93 1.41(5) . ?
C92 H92A 0.9500 . ?
C93 C94 1.37(5) . ?
C93 H93A 0.9500 . ?
C94 C95 1.41(5) . ?
C94 H94A 0.9500 . ?
C95 C96 1.33(4) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C1' C5' 1.43(4) . ?
C1' C9' 1.45(4) . ?
C1' C8' 1.48(4) . ?
C5' C3' 1.43(4) . ?
C5' C2' 1.45(4) . ?
C2' C6' 1.42(4) . ?
C2' C7' 1.46(4) . ?
C6' C10' 1.47(4) . ?
C6' C22' 1.47(4) . ?
C9' C10' 1.45(4) . ?
C9' C21' 1.48(4) . ?
C10' C16' 1.47(4) . ?
C22' C26F 1.44(4) . ?
C22' C18' 1.45(4) . ?
C8' C29' 1.43(4) . ?
C8' C4' 1.45(4) . ?
C3' C25' 1.39(4) . ?
C3' C11' 1.45(4) . ?
C11' C7' 1.46(4) . ?
C11' C12F 1.48(5) . ?
C7' C14F 1.43(4) . ?
C4' C21' 1.44(4) . ?
C4' C13' 1.46(4) . ?
C21' C24' 1.43(4) . ?
C24' C27' 1.45(4) . ?
C24' C23' 1.47(4) . ?
C13' C28' 1.41(5) . ?
C13' C19' 1.42(5) . ?
C18' C28F 1.45(4) . ?
C18' C16' 1.47(4) . ?
C16' C27' 1.47(4) . ?
C27' C17F 1.49(4) . ?
C17F C17' 1.44(6) . ?
C17F C23F 1.45(6) . ?
C29' C30' 1.44(4) . ?
C29' C25' 1.48(4) . ?
C25' C15' 1.47(4) . ?
C30' C20' 1.43(4) . ?
C30' C19' 1.44(4) . ?
C19' C18F 1.37(6) . ?
C23F C24F 1.45(6) . ?
C23F C23' 1.48(4) . ?
C23' C28' 1.46(4) . ?
C28' C27F 1.45(6) . ?
C24F C21F 1.37(6) . ?
C24F C16F 1.48(6) . ?
C17' C28F 1.45(4) . ?
C17' C4F 1.48(6) . ?
C28F C19F 1.47(4) . ?
C19F C13F 1.36(6) . ?
C19F C30F 1.43(6) . ?
C14F C26F 1.46(4) . ?
C14F C15F 1.47(4) . ?
C30F C26F 1.44(4) . ?
C30F C29F 1.45(6) . ?
C9F C10F 1.37(6) . ?
C9F C1F 1.40(6) . ?
C9F C21F 1.42(6) . ?
C21F C4F 1.41(6) . ?
C4F C13F 1.50(4) . ?
C13F C8F 1.41(5) . ?
C10F C6F 1.39(6) . ?
C10F C16F 1.45(6) . ?
C16F C27F 1.49(4) . ?
C27F C18F 1.45(6) . ?
C18F C22F 1.40(4) . ?
C22F C6F 1.43(4) . ?
C22F C26' 1.44(6) . ?
C6F C2F 1.40(6) . ?
C15' C12' 1.36(4) . ?
C15' C20' 1.39(4) . ?
C20' C26' 1.44(4) . ?
C26' C14' 1.38(5) . ?
C15F C11F 1.44(4) . ?
C15F C29F 1.45(4) . ?
C29F C25F 1.41(5) . ?
C14' C7F 1.39(4) . ?
C14' C2F 1.40(6) . ?
C2F C20F 1.33(6) . ?
C7F C3F 1.4200 . ?
C7F C12' 1.4200 . ?
C3F C5F 1.35(3) . ?
C3F C11F 1.4200 . ?
C11F C12F 1.4200 . ?
C12F C12' 1.4200 . ?
C5F C20F 1.4200 . ?
C5F C25F 1.4200 . ?
C25F C8F 1.4200 . ?
C8F C1F 1.4200 . ?
C1F C20F 1.4200 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 0.469 0.047 19905 6968 ' '
2 0.000 0.000 0.104 20 10 ' '
3 0.500 0.500 0.104 20 10 ' '
4 0.250 0.250 0.354 20 5 ' '
5 0.750 0.750 0.354 20 5 ' '
6 0.000 0.500 0.604 20 10 ' '
7 0.500 0.000 0.604 20 10 ' '
8 0.250 0.750 0.854 20 5 ' '
9 0.750 0.250 0.854 20 5 ' '
