#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/45/7014506.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_7014506
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         'C96 H56 Mn4 O8 S8, 2(C60)'
_chemical_formula_sum            'C216 H56 Mn4 O8 S8'
_chemical_formula_weight         3254.85
_chemical_name_common            '(Mn4(C48H28O4S4)2) (C60)2'
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.470(2)
_cell_length_b                   14.4254(9)
_cell_length_c                   37.212(2)
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.31
_cell_volume                     17966.4(18)
_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      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            70547
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         15913
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0612
_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)+(0.1193P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                10247
_reflns_number_total             15913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00913J.TXT
_cod_data_source_block           compound_775187
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' 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        17966.5(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.0000 0.69183(5) 0.2500 0.02046(18) Uani 1 2 d S . .
Mn2 Mn -0.067360(15) 0.52809(4) 0.232844(13) 0.02100(15) Uani 1 1 d . . .
Mn3 Mn 0.0000 0.36445(5) 0.2500 0.02150(19) Uani 1 2 d S . .
S1 S 0.01800(2) 0.79599(6) 0.19085(2) 0.0220(2) Uani 1 1 d . . .
S2 S -0.09605(2) 0.52734(6) 0.16584(2) 0.0243(2) Uani 1 1 d . . .
S3 S 0.01884(2) 0.26063(6) 0.19068(2) 0.0234(2) Uani 1 1 d . . .
S4 S 0.13070(2) 0.52921(6) 0.22350(2) 0.0213(2) Uani 1 1 d . . .
O1 O -0.03914(7) 0.64426(17) 0.20928(6) 0.0263(6) Uani 1 1 d . . .
O2 O -0.02776(7) 0.43439(17) 0.20506(6) 0.0274(6) Uani 1 1 d . . .
O3 O 0.05735(7) 0.41100(17) 0.23386(6) 0.0272(6) Uani 1 1 d . . .
O4 O 0.04952(7) 0.62177(17) 0.22474(6) 0.0266(6) Uani 1 1 d . . .
C1 C -0.04012(9) 0.6663(2) 0.17496(8) 0.0205(7) Uani 1 1 d . . .
C2 C -0.01583(9) 0.7369(2) 0.16111(8) 0.0208(7) Uani 1 1 d . . .
C3 C -0.01879(10) 0.7654(2) 0.12572(9) 0.0256(8) Uani 1 1 d . . .
H3A H -0.0024 0.8146 0.1174 0.031 Uiso 1 1 calc R . .
C4 C -0.04544(11) 0.7227(3) 0.10211(9) 0.0296(8) Uani 1 1 d . B .
C5 C -0.06927(11) 0.6511(3) 0.11512(10) 0.0319(9) Uani 1 1 d . . .
H5A H -0.0878 0.6213 0.0995 0.038 Uiso 1 1 calc R . .
C6 C -0.06630(10) 0.6225(2) 0.15089(9) 0.0230(8) Uani 1 1 d . . .
C7 C -0.03607(10) 0.3976(2) 0.17375(8) 0.0212(7) Uani 1 1 d . . .
C8 C -0.06644(10) 0.4321(2) 0.15094(9) 0.0231(8) Uani 1 1 d . . .
C9 C -0.07375(11) 0.3944(3) 0.11731(9) 0.0269(8) Uani 1 1 d . . .
H9A H -0.0939 0.4209 0.1024 0.032 Uiso 1 1 calc R . .
C10 C -0.05215(11) 0.3184(3) 0.10483(9) 0.0308(9) Uani 1 1 d . . .
C11 C -0.02306(10) 0.2803(3) 0.12747(9) 0.0265(8) Uani 1 1 d . . .
H11A H -0.0081 0.2282 0.1196 0.032 Uiso 1 1 calc R . .
C12 C -0.01567(9) 0.3173(2) 0.16126(9) 0.0230(8) Uani 1 1 d . . .
C13 C 0.07760(9) 0.3912(2) 0.20496(8) 0.0210(7) Uani 1 1 d . . .
C14 C 0.06440(10) 0.3204(2) 0.18135(9) 0.0235(8) Uani 1 1 d . . .
C15 C 0.08672(10) 0.2941(3) 0.15190(9) 0.0280(8) Uani 1 1 d . . .
H15A H 0.0769 0.2471 0.1363 0.034 Uiso 1 1 calc R . .
C16 C 0.12374(11) 0.3359(3) 0.14476(9) 0.0298(9) Uani 1 1 d . . .
C17 C 0.13662(10) 0.4062(3) 0.16759(9) 0.0274(8) Uani 1 1 d . . .
H17A H 0.1615 0.4356 0.1633 0.033 Uiso 1 1 calc R . .
C18 C 0.11380(10) 0.4342(2) 0.19649(9) 0.0213(7) Uani 1 1 d . . .
C19 C 0.07461(9) 0.6589(2) 0.20217(8) 0.0204(7) Uani 1 1 d . . .
C20 C 0.11363(9) 0.6253(2) 0.19692(8) 0.0216(7) Uani 1 1 d . . .
C21 C 0.13929(10) 0.6632(3) 0.17141(9) 0.0250(8) Uani 1 1 d . . .
H21A H 0.1653 0.6381 0.1686 0.030 Uiso 1 1 calc R . .
C22 C 0.12733(10) 0.7373(3) 0.14999(9) 0.0272(8) Uani 1 1 d . . .
C23 C 0.08931(10) 0.7750(3) 0.15583(9) 0.0249(8) Uani 1 1 d . . .
H23A H 0.0808 0.8267 0.1420 0.030 Uiso 1 1 calc R . .
C24 C 0.06396(10) 0.7383(2) 0.18137(8) 0.0222(7) Uani 1 1 d . . .
C25 C -0.04917(13) 0.7541(3) 0.06420(10) 0.0412(10) Uani 1 1 d . . .
C28 C -0.0537(2) 0.8102(5) -0.00679(15) 0.0896(14) Uani 1 1 d . . .
H28A H -0.0553 0.8259 -0.0315 0.107 Uiso 1 1 calc R A 1
C26 C -0.0852(5) 0.7911(9) 0.0533(3) 0.0896(14) Uani 0.543(6) 1 d P B 1
H26A H -0.1077 0.7936 0.0687 0.107 Uiso 0.543(6) 1 calc PR B 1
C27 C -0.0863(5) 0.8266(9) 0.0161(3) 0.0896(14) Uani 0.543(6) 1 d P B 1
H27A H -0.1089 0.8602 0.0076 0.107 Uiso 0.543(6) 1 calc PR B 1
C29 C -0.0212(5) 0.7731(9) 0.0064(3) 0.0896(14) Uani 0.543(6) 1 d P B 1
H29A H 0.0010 0.7620 -0.0089 0.107 Uiso 0.543(6) 1 calc PR B 1
C30 C -0.0188(5) 0.7501(9) 0.0421(3) 0.0896(14) Uani 0.543(6) 1 d P B 1
H30A H 0.0063 0.7302 0.0514 0.107 Uiso 0.543(6) 1 calc PR B 1
C26' C -0.0630(5) 0.8343(11) 0.0531(3) 0.0896(14) Uani 0.457(6) 1 d P B 2
H26B H -0.0737 0.8756 0.0704 0.107 Uiso 0.457(6) 1 calc PR B 2
C27' C -0.0627(5) 0.8620(12) 0.0170(3) 0.0896(14) Uani 0.457(6) 1 d P B 2
H27B H -0.0698 0.9240 0.0113 0.107 Uiso 0.457(6) 1 calc PR B 2
C29' C -0.0374(5) 0.7203(11) -0.0016(3) 0.0896(14) Uani 0.457(6) 1 d P B 2
H29B H -0.0292 0.6816 -0.0209 0.107 Uiso 0.457(6) 1 calc PR B 2
C30' C -0.0344(5) 0.6939(11) 0.0350(3) 0.0896(14) Uani 0.457(6) 1 d P B 2
H30B H -0.0226 0.6359 0.0410 0.107 Uiso 0.457(6) 1 calc PR B 2
C31 C -0.06012(13) 0.2778(3) 0.06870(10) 0.0401(10) Uani 1 1 d . . .
C32 C -0.07234(17) 0.3327(4) 0.03983(12) 0.0678(16) Uani 1 1 d . . .
H32A H -0.0756 0.3975 0.0434 0.081 Uiso 1 1 calc R . .
C33 C -0.0799(2) 0.2955(5) 0.00608(14) 0.105(3) Uani 1 1 d . . .
H33A H -0.0880 0.3340 -0.0133 0.126 Uiso 1 1 calc R . .
C34 C -0.0752(2) 0.2006(5) 0.00136(14) 0.104(3) Uani 1 1 d . . .
H34A H -0.0805 0.1738 -0.0215 0.125 Uiso 1 1 calc R . .
C35 C -0.06314(18) 0.1462(4) 0.02875(13) 0.0806(19) Uani 1 1 d . . .
H35A H -0.0599 0.0816 0.0250 0.097 Uiso 1 1 calc R . .
C36 C -0.05538(14) 0.1834(3) 0.06237(11) 0.0523(12) Uani 1 1 d . . .
H36A H -0.0467 0.1440 0.0813 0.063 Uiso 1 1 calc R . .
C37 C 0.14791(13) 0.3058(3) 0.11336(12) 0.0499(12) Uani 1 1 d . . .
C38 C 0.13188(17) 0.2913(4) 0.07998(11) 0.0633(15) Uani 1 1 d . . .
H38A H 0.1039 0.2993 0.0769 0.076 Uiso 1 1 calc R . .
C39 C 0.1542(2) 0.2656(5) 0.05054(17) 0.093(2) Uani 1 1 d U . .
H39A H 0.1419 0.2559 0.0278 0.112 Uiso 1 1 calc R . .
C40 C 0.1945(3) 0.2544(6) 0.0551(2) 0.123(3) Uani 1 1 d U . .
H40A H 0.2105 0.2392 0.0349 0.147 Uiso 1 1 calc R . .
C41 C 0.2125(2) 0.2647(6) 0.0884(2) 0.116(2) Uani 1 1 d U . .
H41A H 0.2403 0.2532 0.0913 0.139 Uiso 1 1 calc R . .
C42 C 0.18913(17) 0.2922(5) 0.11781(17) 0.0870(19) Uani 1 1 d U . .
H42A H 0.2013 0.3017 0.1407 0.104 Uiso 1 1 calc R . .
C43 C 0.15415(11) 0.7755(3) 0.12235(10) 0.0332(9) Uani 1 1 d . . .
C44 C 0.19383(12) 0.7957(3) 0.12995(12) 0.0451(11) Uani 1 1 d . . .
H44A H 0.2039 0.7842 0.1534 0.054 Uiso 1 1 calc R . .
C45 C 0.21922(14) 0.8324(4) 0.10409(15) 0.0773(19) Uani 1 1 d . . .
H45A H 0.2463 0.8460 0.1099 0.093 Uiso 1 1 calc R . .
C46 C 0.20448(15) 0.8489(5) 0.06973(16) 0.091(2) Uani 1 1 d . . .
H46A H 0.2213 0.8745 0.0518 0.109 Uiso 1 1 calc R . .
C47 C 0.16489(16) 0.8277(5) 0.06164(13) 0.081(2) Uani 1 1 d . . .
H47A H 0.1549 0.8370 0.0380 0.098 Uiso 1 1 calc R . .
C48 C 0.14001(13) 0.7931(4) 0.08801(11) 0.0533(13) Uani 1 1 d . . .
H48A H 0.1128 0.7813 0.0824 0.064 Uiso 1 1 calc R . .
C49 C 0.3391(3) 0.4228(6) 0.12338(15) 0.099(2) Uani 1 1 d . . .
C50 C 0.3765(2) 0.4794(6) 0.12170(15) 0.085(2) Uani 1 1 d . . .
C51 C 0.3750(3) 0.5688(6) 0.12082(15) 0.090(2) Uani 1 1 d . . .
C52 C 0.3398(3) 0.6208(7) 0.12184(18) 0.110(3) Uani 1 1 d . . .
C53 C 0.3028(2) 0.5727(6) 0.12256(14) 0.078(2) Uani 1 1 d . . .
C54 C 0.3020(2) 0.4724(5) 0.12356(14) 0.077(2) Uani 1 1 d . . .
C55 C 0.27024(18) 0.4435(4) 0.14686(16) 0.0701(17) Uani 1 1 d . . .
C56 C 0.27601(16) 0.3662(4) 0.16948(16) 0.0677(16) Uani 1 1 d . . .
C57 C 0.31440(17) 0.3172(4) 0.16784(17) 0.0651(15) Uani 1 1 d . . .
C58 C 0.3432(3) 0.3464(5) 0.1459(2) 0.103(2) Uani 1 1 d . . .
C59 C 0.24992(15) 0.5258(5) 0.16160(17) 0.0670(16) Uani 1 1 d . . .
C60 C 0.23741(14) 0.5272(5) 0.19624(19) 0.0722(17) Uani 1 1 d . . .
C61 C 0.24296(12) 0.4455(4) 0.21875(16) 0.0586(14) Uani 1 1 d . . .
C62 C 0.26264(15) 0.3665(4) 0.20429(15) 0.0665(16) Uani 1 1 d . . .
C63 C 0.29109(15) 0.3198(4) 0.22921(16) 0.0587(14) Uani 1 1 d . . .
C64 C 0.3243(2) 0.2870(4) 0.2055(2) 0.088(2) Uani 1 1 d . . .
C65 C 0.3604(2) 0.2881(4) 0.2168(2) 0.091(2) Uani 1 1 d . . .
C66 C 0.39245(17) 0.3178(3) 0.1934(2) 0.0720(18) Uani 1 1 d . . .
C67 C 0.38683(18) 0.3503(5) 0.15869(17) 0.0693(16) Uani 1 1 d . . .
C68 C 0.4062(3) 0.4260(6) 0.1459(2) 0.099(2) Uani 1 1 d . . .
C69 C 0.4061(3) 0.6224(6) 0.1442(2) 0.102(3) Uani 1 1 d . . .
C70 C 0.38765(19) 0.6989(4) 0.15535(16) 0.0660(15) Uani 1 1 d . . .
C71 C 0.3433(3) 0.7000(6) 0.1422(2) 0.102(3) Uani 1 1 d . . .
C72 C 0.31529(17) 0.7340(4) 0.16400(18) 0.0676(16) Uani 1 1 d . . .
C73 C 0.27638(19) 0.6858(5) 0.1663(2) 0.089(2) Uani 1 1 d . . .
C74 C 0.2704(2) 0.6083(5) 0.14595(18) 0.084(2) Uani 1 1 d . . .
C75 C 0.3241(2) 0.7676(4) 0.2012(2) 0.098(2) Uani 1 1 d U . .
C76 C 0.29218(17) 0.7392(4) 0.2254(2) 0.0704(17) Uani 1 1 d . . .
C77 C 0.26247(17) 0.6872(5) 0.20182(18) 0.0799(19) Uani 1 1 d U . .
C78 C 0.24287(13) 0.6108(4) 0.21730(16) 0.0624(15) Uani 1 1 d . . .
C79 C 0.36846(17) 0.3220(4) 0.25338(19) 0.0655(16) Uani 1 1 d . . .
C80 C 0.40780(19) 0.3718(5) 0.2506(2) 0.088(2) Uani 1 1 d . . .
C81 C 0.41359(18) 0.4487(4) 0.27121(17) 0.0718(18) Uani 1 1 d . . .
C82 C 0.3801(2) 0.4826(5) 0.29510(14) 0.0739(19) Uani 1 1 d . . .
C83 C 0.38096(19) 0.5842(5) 0.29377(14) 0.0760(19) Uani 1 1 d . . .
C84 C 0.3456(3) 0.6327(6) 0.29417(15) 0.090(2) Uani 1 1 d . . .
C85 C 0.3413(3) 0.7086(5) 0.2725(2) 0.098(2) Uani 1 1 d . . .
C86 C 0.44057(12) 0.6089(4) 0.19875(16) 0.0565(14) Uani 1 1 d . . .
C87 C 0.44638(13) 0.5282(4) 0.22111(19) 0.0692(17) Uani 1 1 d . . .
C88 C 0.44026(13) 0.4455(4) 0.19979(17) 0.0578(14) Uani 1 1 d . . .
C89 C 0.43111(19) 0.4714(6) 0.1640(2) 0.092(2) Uani 1 1 d . . .
C90 C 0.42192(16) 0.3687(4) 0.21570(15) 0.0654(16) Uani 1 1 d . . .
C91 C 0.41384(17) 0.6129(4) 0.27024(15) 0.0617(15) Uani 1 1 d . . .
C92 C 0.40752(15) 0.6902(4) 0.24841(15) 0.0632(15) Uani 1 1 d . . .
C93 C 0.36941(16) 0.7386(4) 0.25020(16) 0.0592(14) Uani 1 1 d . . .
C94 C 0.42165(15) 0.6872(4) 0.21340(15) 0.0630(15) Uani 1 1 d . . .
C95 C 0.2966(2) 0.7062(5) 0.25870(19) 0.0739(17) Uani 1 1 d . . .
C96 C 0.3447(3) 0.4345(7) 0.29610(18) 0.103(3) Uani 1 1 d . . .
C97 C 0.39212(15) 0.7353(3) 0.18793(17) 0.0603(15) Uani 1 1 d . . .
C98 C 0.43342(14) 0.5301(4) 0.25564(17) 0.0636(16) Uani 1 1 d . . .
C99 C 0.43069(19) 0.5807(6) 0.1634(2) 0.0813(19) Uani 1 1 d . . .
C100 C 0.3598(2) 0.7681(4) 0.2120(2) 0.090(2) Uani 1 1 d U . .
C101 C 0.25278(17) 0.5869(6) 0.2533(2) 0.085(2) Uani 1 1 d . . .
C102 C 0.2783(3) 0.6328(7) 0.2723(2) 0.102(2) Uani 1 1 d . . .
C103 C 0.3074(2) 0.5782(6) 0.29614(14) 0.086(2) Uani 1 1 d . . .
C104 C 0.3087(3) 0.4868(6) 0.29711(15) 0.089(2) Uani 1 1 d . . .
C105 C 0.2785(3) 0.4334(8) 0.2739(2) 0.111(3) Uani 1 1 d . . .
C106 C 0.25279(18) 0.4730(6) 0.2544(2) 0.085(2) Uani 1 1 d . . .
C107 C 0.2961(2) 0.3553(5) 0.26149(17) 0.0700(16) Uani 1 1 d . . .
C108 C 0.3404(3) 0.3557(6) 0.2757(2) 0.107(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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 O1 142.09(14) . 2 ?
O1 Mn1 O4 90.59(9) . . ?
O1 Mn1 O4 71.69(8) 2 . ?
O1 Mn1 O4 71.70(8) . 2 ?
O1 Mn1 O4 90.59(9) 2 2 ?
O4 Mn1 O4 124.23(13) . 2 ?
O1 Mn1 S1 128.12(7) . 2 ?
O1 Mn1 S1 74.90(6) 2 2 ?
O4 Mn1 S1 141.25(6) . 2 ?
O4 Mn1 S1 74.58(6) 2 2 ?
O1 Mn1 S1 74.90(6) . . ?
O1 Mn1 S1 128.12(7) 2 . ?
O4 Mn1 S1 74.58(6) . . ?
O4 Mn1 S1 141.25(6) 2 . ?
S1 Mn1 S1 113.34(4) 2 . ?
O1 Mn2 O3 143.47(9) . 2 ?
O1 Mn2 O4 71.64(9) . 2 ?
O3 Mn2 O4 91.67(10) 2 2 ?
O1 Mn2 O2 91.20(10) . . ?
O3 Mn2 O2 71.69(9) 2 . ?
O4 Mn2 O2 124.99(9) 2 . ?
O1 Mn2 S2 77.00(6) . . ?
O3 Mn2 S2 126.73(7) 2 . ?
O4 Mn2 S2 141.49(7) 2 . ?
O2 Mn2 S2 76.64(6) . . ?
O1 Mn2 S4 127.09(7) . 2 ?
O3 Mn2 S4 76.91(6) 2 2 ?
O4 Mn2 S4 76.67(6) 2 2 ?
O2 Mn2 S4 141.61(7) . 2 ?
S2 Mn2 S4 106.55(3) . 2 ?
O3 Mn3 O3 143.13(14) 2 . ?
O3 Mn3 O2 91.10(9) 2 2 ?
O3 Mn3 O2 71.65(9) . 2 ?
O3 Mn3 O2 71.65(9) 2 . ?
O3 Mn3 O2 91.10(9) . . ?
O2 Mn3 O2 124.28(14) 2 . ?
O3 Mn3 S3 74.52(7) 2 2 ?
O3 Mn3 S3 127.74(7) . 2 ?
O2 Mn3 S3 74.44(6) 2 2 ?
O2 Mn3 S3 141.11(7) . 2 ?
O3 Mn3 S3 127.74(7) 2 . ?
O3 Mn3 S3 74.52(7) . . ?
O2 Mn3 S3 141.12(7) 2 . ?
O2 Mn3 S3 74.44(6) . . ?
S3 Mn3 S3 113.83(5) 2 . ?
C24 S1 C2 101.44(15) . . ?
C24 S1 Mn1 95.54(11) . . ?
C2 S1 Mn1 95.42(11) . . ?
C8 S2 C6 100.60(16) . . ?
C8 S2 Mn2 95.49(11) . . ?
C6 S2 Mn2 95.14(11) . . ?
C12 S3 C14 102.10(16) . . ?
C12 S3 Mn3 95.31(12) . . ?
C14 S3 Mn3 95.32(11) . . ?
C18 S4 C20 100.55(15) . . ?
C18 S4 Mn2 95.00(11) . 2 ?
C20 S4 Mn2 95.06(11) . 2 ?
C1 O1 Mn1 129.0(2) . . ?
C1 O1 Mn2 125.8(2) . . ?
Mn1 O1 Mn2 103.68(9) . . ?
C7 O2 Mn3 126.0(2) . . ?
C7 O2 Mn2 123.5(2) . . ?
Mn3 O2 Mn2 100.63(9) . . ?
C13 O3 Mn2 125.1(2) . 2 ?
C13 O3 Mn3 129.6(2) . . ?
Mn2 O3 Mn3 103.11(10) 2 . ?
C19 O4 Mn2 123.4(2) . 2 ?
C19 O4 Mn1 125.8(2) . . ?
Mn2 O4 Mn1 100.62(9) 2 . ?
O1 C1 C6 121.6(3) . . ?
O1 C1 C2 121.4(3) . . ?
C6 C1 C2 117.0(3) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 S1 119.2(3) . . ?
C1 C2 S1 118.9(2) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 C25 121.0(3) . . ?
C5 C4 C25 120.7(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 S2 119.1(3) . . ?
C1 C6 S2 119.7(2) . . ?
O2 C7 C8 122.7(3) . . ?
O2 C7 C12 121.4(3) . . ?
C8 C7 C12 115.8(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 S2 119.2(3) . . ?
C7 C8 S2 119.0(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 118.0(3) . . ?
C9 C10 C31 121.3(3) . . ?
C11 C10 C31 120.7(4) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 S3 119.4(3) . . ?
C7 C12 S3 118.8(2) . . ?
O3 C13 C18 122.8(3) . . ?
O3 C13 C14 120.5(3) . . ?
C18 C13 C14 116.6(3) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 S3 119.1(3) . . ?
C13 C14 S3 119.4(2) . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 C37 121.6(3) . . ?
C15 C16 C37 120.4(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C13 121.9(3) . . ?
C17 C18 S4 119.1(3) . . ?
C13 C18 S4 119.0(3) . . ?
O4 C19 C20 123.2(3) . . ?
O4 C19 C24 121.3(3) . . ?
C20 C19 C24 115.5(3) . . ?
C21 C20 C19 122.3(3) . . ?
C21 C20 S4 118.9(2) . . ?
C19 C20 S4 118.9(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 C43 120.8(3) . . ?
C23 C22 C43 121.3(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C19 121.9(3) . . ?
C23 C24 S1 119.3(3) . . ?
C19 C24 S1 118.7(2) . . ?
C26' C25 C30 96.5(9) . . ?
C26' C25 C26 42.2(7) . . ?
C30 C25 C26 120.9(8) . . ?
C26' C25 C30' 113.9(8) . . ?
C30 C25 C30' 41.5(7) . . ?
C26 C25 C30' 107.9(8) . . ?
C26' C25 C4 126.6(7) . . ?
C30 C25 C4 121.3(6) . . ?
C26 C25 C4 117.8(6) . . ?
C30' C25 C4 119.5(6) . . ?
C27' C28 C29 100.9(10) . . ?
C27' C28 C27 41.5(8) . . ?
C29 C28 C27 119.3(8) . . ?
C27' C28 C29' 124.6(10) . . ?
C29 C28 C29' 41.9(7) . . ?
C27 C28 C29' 111.8(9) . . ?
C27' C28 H28A 123.7 . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C29' C28 H28A 111.7 . . ?
C25 C26 C27 115.4(12) . . ?
C25 C26 H26A 122.3 . . ?
C27 C26 H26A 122.3 . . ?
C28 C27 C26 119.4(12) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C28 C29 C30 120.5(13) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C25 C30 C29 123.6(13) . . ?
C25 C30 H30A 118.2 . . ?
C29 C30 H30A 118.2 . . ?
C25 C26' C27' 123.4(14) . . ?
C25 C26' H26B 118.3 . . ?
C27' C26' H26B 118.3 . . ?
C28 C27' C26' 122.2(14) . . ?
C28 C27' H27B 118.9 . . ?
C26' C27' H27B 118.9 . . ?
C28 C29' C30' 113.6(12) . . ?
C28 C29' H29B 123.2 . . ?
C30' C29' H29B 123.2 . . ?
C29' C30' C25 121.8(13) . . ?
C29' C30' H30B 119.1 . . ?
C25 C30' H30B 119.1 . . ?
C36 C31 C32 117.3(4) . . ?
C36 C31 C10 121.2(4) . . ?
C32 C31 C10 121.5(4) . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C32 C33 C34 118.4(5) . . ?
C32 C33 H33A 120.8 . . ?
C34 C33 H33A 120.8 . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C38 C37 C42 117.9(4) . . ?
C38 C37 C16 123.0(4) . . ?
C42 C37 C16 119.1(4) . . ?
C37 C38 C39 123.4(6) . . ?
C37 C38 H38A 118.3 . . ?
C39 C38 H38A 118.3 . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 H39A 120.9 . . ?
C38 C39 H39A 120.9 . . ?
C39 C40 C41 121.4(7) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C40 C41 C42 119.2(7) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C37 C42 C41 119.9(6) . . ?
C37 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C48 C43 C44 118.2(4) . . ?
C48 C43 C22 120.4(3) . . ?
C44 C43 C22 121.5(3) . . ?
C43 C44 C45 121.8(4) . . ?
C43 C44 H44A 119.1 . . ?
C45 C44 H44A 119.1 . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C43 121.1(4) . . ?
C47 C48 H48A 119.4 . . ?
C43 C48 H48A 119.4 . . ?
C58 C49 C54 118.3(8) . . ?
C58 C49 C50 112.3(8) . . ?
C54 C49 C50 116.9(8) . . ?
C51 C50 C49 121.0(7) . . ?
C51 C50 C68 122.5(8) . . ?
C49 C50 C68 103.8(7) . . ?
C50 C51 C52 124.5(8) . . ?
C50 C51 C69 117.2(8) . . ?
C52 C51 C69 106.2(8) . . ?
C71 C52 C51 112.9(9) . . ?
C71 C52 C53 118.0(8) . . ?
C51 C52 C53 118.3(9) . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 C74 118.8(7) . . ?
C54 C53 C74 108.4(5) . . ?
C49 C54 C55 120.1(7) . . ?
C49 C54 C53 118.8(7) . . ?
C55 C54 C53 108.7(5) . . ?
C56 C55 C54 119.4(6) . . ?
C56 C55 C59 118.5(6) . . ?
C54 C55 C59 109.5(5) . . ?
C62 C56 C55 121.1(6) . . ?
C62 C56 C57 109.3(5) . . ?
C55 C56 C57 118.2(6) . . ?
C58 C57 C56 120.6(7) . . ?
C58 C57 C64 120.4(6) . . ?
C56 C57 C64 106.8(5) . . ?
C57 C58 C49 123.4(8) . . ?
C57 C58 C67 120.8(7) . . ?
C49 C58 C67 104.3(8) . . ?
C60 C59 C55 120.6(6) . . ?
C60 C59 C74 120.2(6) . . ?
C55 C59 C74 106.4(6) . . ?
C59 C60 C78 119.1(6) . . ?
C59 C60 C61 119.7(6) . . ?
C78 C60 C61 110.3(6) . . ?
C106 C61 C62 118.1(6) . . ?
C106 C61 C60 109.8(6) . . ?
C62 C61 C60 119.2(5) . . ?
C56 C62 C61 120.9(6) . . ?
C56 C62 C63 112.1(5) . . ?
C61 C62 C63 115.0(5) . . ?
C107 C63 C62 118.2(6) . . ?
C107 C63 C64 124.6(6) . . ?
C62 C63 C64 104.5(5) . . ?
C65 C64 C63 120.3(7) . . ?
C65 C64 C57 120.5(7) . . ?
C63 C64 C57 107.3(5) . . ?
C64 C65 C66 120.4(7) . . ?
C64 C65 C79 118.6(7) . . ?
C66 C65 C79 109.0(6) . . ?
C67 C66 C65 124.3(6) . . ?
C67 C66 C90 116.2(5) . . ?
C65 C66 C90 107.5(6) . . ?
C68 C67 C66 122.5(7) . . ?
C68 C67 C58 112.2(7) . . ?
C66 C67 C58 113.6(6) . . ?
C89 C68 C67 123.3(9) . . ?
C89 C68 C50 118.5(8) . . ?
C67 C68 C50 107.4(8) . . ?
C99 C69 C70 122.0(9) . . ?
C99 C69 C51 121.2(8) . . ?
C70 C69 C51 106.1(8) . . ?
C97 C70 C69 124.2(7) . . ?
C97 C70 C71 112.7(6) . . ?
C69 C70 C71 110.6(7) . . ?
C72 C71 C52 125.4(8) . . ?
C72 C71 C70 118.8(7) . . ?
C52 C71 C70 104.2(8) . . ?
C71 C72 C73 118.9(7) . . ?
C71 C72 C75 123.1(6) . . ?
C73 C72 C75 105.5(6) . . ?
C74 C73 C77 119.1(7) . . ?
C74 C73 C72 118.6(7) . . ?
C77 C73 C72 110.2(7) . . ?
C73 C74 C53 120.2(7) . . ?
C73 C74 C59 120.1(7) . . ?
C53 C74 C59 106.9(6) . . ?
C100 C75 C76 120.0(8) . . ?
C100 C75 C72 118.7(8) . . ?
C76 C75 C72 109.8(6) . . ?
C95 C76 C75 126.5(7) . . ?
C95 C76 C77 115.4(6) . . ?
C75 C76 C77 105.2(6) . . ?
C73 C77 C78 122.2(7) . . ?
C73 C77 C76 109.3(6) . . ?
C78 C77 C76 117.1(5) . . ?
C77 C78 C101 118.0(6) . . ?
C77 C78 C60 119.2(6) . . ?
C101 C78 C60 109.6(6) . . ?
C108 C79 C65 124.4(6) . . ?
C108 C79 C80 118.9(7) . . ?
C65 C79 C80 104.6(6) . . ?
C81 C80 C90 120.4(7) . . ?
C81 C80 C79 118.2(7) . . ?
C90 C80 C79 110.6(6) . . ?
C80 C81 C98 119.5(7) . . ?
C80 C81 C82 119.3(6) . . ?
C98 C81 C82 108.1(5) . . ?
C96 C82 C83 121.5(7) . . ?
C96 C82 C81 119.6(7) . . ?
C83 C82 C81 106.7(5) . . ?
C84 C83 C82 119.4(7) . . ?
C84 C83 C91 120.6(7) . . ?
C82 C83 C91 108.5(5) . . ?
C85 C84 C83 119.4(8) . . ?
C85 C84 C103 111.1(7) . . ?
C83 C84 C103 117.8(7) . . ?
C93 C85 C84 123.7(8) . . ?
C93 C85 C95 118.4(7) . . ?
C84 C85 C95 105.8(8) . . ?
C94 C86 C99 119.2(6) . . ?
C94 C86 C87 118.9(5) . . ?
C99 C86 C87 109.5(6) . . ?
C98 C87 C86 119.1(6) . . ?
C98 C87 C88 119.4(6) . . ?
C86 C87 C88 109.3(6) . . ?
C90 C88 C89 120.9(6) . . ?
C90 C88 C87 118.8(6) . . ?
C89 C88 C87 109.1(6) . . ?
C68 C89 C88 120.5(8) . . ?
C68 C89 C99 120.5(8) . . ?
C88 C89 C99 106.3(6) . . ?
C80 C90 C88 121.6(6) . . ?
C80 C90 C66 108.2(6) . . ?
C88 C90 C66 116.6(5) . . ?
C92 C91 C98 120.1(5) . . ?
C92 C91 C83 117.5(5) . . ?
C98 C91 C83 109.1(5) . . ?
C94 C92 C91 118.0(5) . . ?
C94 C92 C93 111.1(5) . . ?
C91 C92 C93 119.1(5) . . ?
C85 C93 C92 119.7(6) . . ?
C85 C93 C100 121.9(6) . . ?
C92 C93 C100 105.9(5) . . ?
C92 C94 C86 123.0(6) . . ?
C92 C94 C97 110.2(5) . . ?
C86 C94 C97 114.5(5) . . ?
C102 C95 C76 126.1(7) . . ?
C102 C95 C85 109.4(7) . . ?
C76 C95 C85 113.3(7) . . ?
C82 C96 C108 119.4(9) . . ?
C82 C96 C104 117.6(9) . . ?
C108 C96 C104 111.5(9) . . ?
C70 C97 C100 126.7(6) . . ?
C70 C97 C94 117.0(5) . . ?
C100 C97 C94 103.9(5) . . ?
C87 C98 C91 120.8(5) . . ?
C87 C98 C81 120.2(6) . . ?
C91 C98 C81 107.5(5) . . ?
C69 C99 C86 123.0(8) . . ?
C69 C99 C89 120.0(8) . . ?
C86 C99 C89 105.8(6) . . ?
C75 C100 C97 119.8(8) . . ?
C75 C100 C93 119.7(7) . . ?
C97 C100 C93 109.0(6) . . ?
C102 C101 C78 122.8(8) . . ?
C102 C101 C106 120.0(7) . . ?
C78 C101 C106 105.4(6) . . ?
C101 C102 C95 120.6(8) . . ?
C101 C102 C103 118.1(8) . . ?
C95 C102 C103 109.8(8) . . ?
C104 C103 C84 119.7(7) . . ?
C104 C103 C102 123.3(8) . . ?
C84 C103 C102 104.0(7) . . ?
C103 C104 C96 123.9(8) . . ?
C103 C104 C105 117.7(8) . . ?
C96 C104 C105 105.9(8) . . ?
C106 C105 C107 118.5(9) . . ?
C106 C105 C104 122.9(10) . . ?
C107 C105 C104 108.8(8) . . ?
C105 C106 C61 124.5(8) . . ?
C105 C106 C101 117.8(8) . . ?
C61 C106 C101 104.9(6) . . ?
C63 C107 C105 125.5(7) . . ?
C63 C107 C108 115.2(7) . . ?
C105 C107 C108 107.1(7) . . ?
C79 C108 C96 124.5(9) . . ?
C79 C108 C107 116.8(7) . . ?
C96 C108 C107 106.6(8) . . ?
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 2.112(2) . ?
Mn1 O1 2.113(2) 2 ?
Mn1 O4 2.161(2) . ?
Mn1 O4 2.161(2) 2 ?
Mn1 S1 2.7348(9) 2 ?
Mn1 S1 2.7349(9) . ?
Mn2 O1 2.116(2) . ?
Mn2 O3 2.120(2) 2 ?
Mn2 O4 2.160(2) 2 ?
Mn2 O2 2.160(2) . ?
Mn2 S2 2.6671(10) . ?
Mn2 S4 2.6777(10) 2 ?
Mn3 O3 2.123(2) 2 ?
Mn3 O3 2.123(2) . ?
Mn3 O2 2.159(2) 2 ?
Mn3 O2 2.159(2) . ?
Mn3 S3 2.7436(10) 2 ?
Mn3 S3 2.7436(10) . ?
S1 C24 1.786(3) . ?
S1 C2 1.795(3) . ?
S2 C8 1.784(4) . ?
S2 C6 1.787(4) . ?
S3 C12 1.786(3) . ?
S3 C14 1.788(3) . ?
S4 C18 1.790(3) . ?
S4 C20 1.794(3) . ?
S4 Mn2 2.6776(10) 2 ?
O1 C1 1.316(4) . ?
O2 C7 1.309(4) . ?
O3 C13 1.306(4) . ?
O3 Mn2 2.120(2) 2 ?
O4 C19 1.306(4) . ?
O4 Mn2 2.160(2) 2 ?
C1 C6 1.400(4) . ?
C1 C2 1.403(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C25 1.486(5) . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C7 C8 1.411(4) . ?
C7 C12 1.423(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.394(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(5) . ?
C10 C31 1.489(5) . ?
C11 C12 1.387(5) . ?
C11 H11A 0.9500 . ?
C13 C18 1.399(5) . ?
C13 C14 1.416(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.405(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C37 1.489(5) . ?
C17 C18 1.383(5) . ?
C17 H17A 0.9500 . ?
C19 C20 1.408(4) . ?
C19 C24 1.426(5) . ?
C20 C21 1.395(4) . ?
C21 C22 1.391(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.402(5) . ?
C22 C43 1.475(5) . ?
C23 C24 1.383(5) . ?
C23 H23A 0.9500 . ?
C25 C26' 1.312(16) . ?
C25 C30 1.312(14) . ?
C25 C26 1.377(14) . ?
C25 C30' 1.477(15) . ?
C28 C27' 1.199(15) . ?
C28 C29 1.306(14) . ?
C28 C27 1.409(15) . ?
C28 C29' 1.419(16) . ?
C28 H28A 0.9500 . ?
C26 C27 1.478(14) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C29 C30 1.373(13) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C26' C27' 1.399(16) . ?
C26' H26B 0.9500 . ?
C27' H27B 0.9500 . ?
C29' C30' 1.420(15) . ?
C29' H29B 0.9500 . ?
C30' H30B 0.9500 . ?
C31 C36 1.391(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.388(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.346(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.367(6) . ?
C37 C42 1.402(7) . ?
C38 C39 1.380(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.406(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.384(5) . ?
C43 C44 1.387(5) . ?
C44 C45 1.392(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.391(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.383(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C58 1.392(10) . ?
C49 C54 1.435(9) . ?
C49 C50 1.495(11) . ?
C50 C51 1.291(10) . ?
C50 C68 1.544(11) . ?
C51 C52 1.399(10) . ?
C51 C69 1.558(11) . ?
C52 C71 1.375(10) . ?
C52 C53 1.418(10) . ?
C53 C54 1.448(9) . ?
C53 C74 1.486(9) . ?
C54 C55 1.437(9) . ?
C55 C56 1.410(8) . ?
C55 C59 1.476(8) . ?
C56 C62 1.373(7) . ?
C56 C57 1.468(8) . ?
C57 C58 1.333(9) . ?
C57 C64 1.502(9) . ?
C58 C67 1.535(10) . ?
C59 C60 1.357(8) . ?
C59 C74 1.493(9) . ?
C60 C78 1.450(8) . ?
C60 C61 1.457(8) . ?
C61 C106 1.421(9) . ?
C61 C62 1.423(8) . ?
C62 C63 1.487(8) . ?
C63 C107 1.316(8) . ?
C63 C64 1.499(8) . ?
C64 C65 1.278(8) . ?
C65 C66 1.452(8) . ?
C65 C79 1.470(9) . ?
C66 C67 1.385(8) . ?
C66 C90 1.481(8) . ?
C67 C68 1.357(9) . ?
C68 C89 1.255(10) . ?
C69 C99 1.243(10) . ?
C69 C70 1.331(10) . ?
C70 C97 1.329(8) . ?
C70 C71 1.560(10) . ?
C71 C72 1.338(9) . ?
C72 C73 1.479(9) . ?
C72 C75 1.494(10) . ?
C73 C74 1.365(9) . ?
C73 C77 1.403(9) . ?
C75 C100 1.260(9) . ?
C75 C76 1.458(9) . ?
C76 C95 1.336(8) . ?
C76 C77 1.520(9) . ?
C77 C78 1.407(8) . ?
C78 C101 1.422(9) . ?
C79 C108 1.348(10) . ?
C79 C80 1.503(8) . ?
C80 C81 1.362(8) . ?
C80 C90 1.385(8) . ?
C81 C98 1.470(8) . ?
C81 C82 1.515(9) . ?
C82 C96 1.373(10) . ?
C82 C83 1.467(9) . ?
C83 C84 1.374(9) . ?
C83 C91 1.470(8) . ?
C84 C85 1.367(10) . ?
C84 C103 1.502(10) . ?
C85 C93 1.331(9) . ?
C85 C95 1.579(9) . ?
C86 C94 1.407(7) . ?
C86 C99 1.415(9) . ?
C86 C87 1.444(8) . ?
C87 C98 1.359(8) . ?
C87 C88 1.446(8) . ?
C88 C90 1.400(8) . ?
C88 C89 1.414(9) . ?
C89 C99 1.576(10) . ?
C91 C92 1.395(7) . ?
C91 C98 1.468(8) . ?
C92 C94 1.389(7) . ?
C92 C93 1.456(7) . ?
C93 C100 1.515(9) . ?
C94 C97 1.532(8) . ?
C95 C102 1.324(10) . ?
C96 C108 1.374(11) . ?
C96 C104 1.422(11) . ?
C97 C100 1.486(8) . ?
C101 C102 1.289(9) . ?
C101 C106 1.644(10) . ?
C102 C103 1.532(10) . ?
C103 C104 1.320(10) . ?
C104 C105 1.534(11) . ?
C105 C106 1.261(10) . ?
C105 C107 1.354(10) . ?
C107 C108 1.570(10) . ?
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 -0.006 -0.035 0.000 3069 1462 ' '
2 -0.045 0.053 0.500 3069 1468 ' '
3 0.158 0.028 0.291 23 1 ' '
4 0.158 0.972 0.791 23 1 ' '
5 0.341 0.528 0.209 23 1 ' '
6 0.341 0.472 0.709 23 1 ' '
7 0.658 0.528 0.291 23 1 ' '
8 0.658 0.472 0.791 23 1 ' '
9 0.841 0.028 0.209 23 1 ' '
10 0.841 0.972 0.709 23 1 ' '
