#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020870.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_7020870
loop_
_publ_author_name
'Smith, Charlene A.'
'Tuna, Floriana'
'Bodensteiner, Michael'
'Helliwell, Madeleine'
'Collison, David'
'Layfield, Richard A.'
_publ_section_title
;
 Exchange-coupled oxygen- and sulfur-bridged
 cyclopentadienyl-manganese(II) cages.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              71
_journal_page_last               74
_journal_paper_doi               10.1039/c2dt32262e
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C93 H81 Mn4 S4 Si4, 3(C7 H8), C5 H12'
_chemical_formula_sum            'C119 H117 Mn4 S4 Si4'
_chemical_formula_weight         1935.38
_chemical_name_systematic        ?
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.0897(2)
_cell_length_b                   20.0897(2)
_cell_length_c                   14.0486(2)
_cell_measurement_reflns_used    14269
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.0435
_cell_measurement_theta_min      3.1431
_cell_volume                     4910.33(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapuis, 2007)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24724
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        74.20
_diffrn_reflns_theta_max         74.20
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+2.9338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6197
_reflns_number_total             6497
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c2dt32262e.txt
_cod_data_source_block           RALRMnS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4910.33(14)
_cod_database_code               7020870
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn Uani 0.56441(2) 0.34728(2) 1.09874(2) 1.000 0.0201(1) d . . .
Mn2 Mn Uani 0.66667 0.33333 1.31871(4) 1.000 0.0258(1) d S . .
S1 S Uani 0.66667 0.33333 1.00308(5) 1.000 0.0176(1) d S . .
S2 S Uani 0.55852(3) 0.23772(3) 1.20660(3) 1.000 0.0197(1) d . . .
Si1 Si Uani 0.66667 0.33333 0.85004(6) 1.000 0.0187(2) d S . .
Si2 Si Uani 0.44838(3) 0.14639(3) 1.25473(4) 1.000 0.0232(2) d . . .
C1 C Uani 0.74065(12) 0.31134(11) 0.80329(14) 1.000 0.0228(5) d . . .
C2 C Uani 0.73362(12) 0.28404(12) 0.71004(14) 1.000 0.0254(6) d . . .
C3 C Uani 0.79050(14) 0.27362(13) 0.66900(15) 1.000 0.0310(7) d . . .
C4 C Uani 0.85575(15) 0.29067(17) 0.71955(18) 1.000 0.0401(8) d . . .
C5 C Uani 0.86410(16) 0.31719(18) 0.81229(19) 1.000 0.0437(9) d . . .
C6 C Uani 0.80656(13) 0.32664(14) 0.85401(15) 1.000 0.0312(7) d . . .
C7 C Uani 0.6039(2) 0.2731(2) 1.4679(2) 1.000 0.0635(13) d . . .
C8 C Uani 0.6081(2) 0.3361(2) 1.4682(2) 1.000 0.0640(13) d . . .
C9 C Uani 0.41154(11) 0.17903(13) 1.35704(14) 1.000 0.0266(6) d . . .
C10 C Uani 0.42788(14) 0.25407(14) 1.37040(17) 1.000 0.0370(7) d . . .
C11 C Uani 0.39447(19) 0.27272(18) 1.4447(2) 1.000 0.0513(9) d . . .
C12 C Uani 0.34236(16) 0.21666(18) 1.50484(18) 1.000 0.0448(9) d . . .
C13 C Uani 0.32482(13) 0.14247(16) 1.49293(16) 1.000 0.0383(7) d . . .
C14 C Uani 0.35943(13) 0.12343(14) 1.42035(16) 1.000 0.0332(7) d . . .
C15 C Uani 0.37482(12) 0.11372(12) 1.15756(15) 1.000 0.0268(6) d . . .
C16 C Uani 0.31289(14) 0.12628(14) 1.16425(17) 1.000 0.0339(7) d . . .
C17 C Uani 0.25523(16) 0.09821(16) 1.0957(2) 1.000 0.0439(8) d . . .
C18 C Uani 0.25830(18) 0.05598(16) 1.01987(19) 1.000 0.0460(9) d . . .
C19 C Uani 0.31895(17) 0.04214(14) 1.01243(17) 1.000 0.0414(8) d . . .
C20 C Uani 0.37695(14) 0.07129(13) 1.07954(16) 1.000 0.0328(7) d . . .
C21 C Uani 0.45540(12) 0.06137(12) 1.29428(15) 1.000 0.0272(6) d . . .
C22 C Uani 0.51581(18) 0.06615(16) 1.3446(3) 1.000 0.0580(10) d . . .
C23 C Uani 0.5135(2) 0.0005(2) 1.3802(4) 1.000 0.0935(19) d . . .
C24 C Uani 0.45250(19) -0.07112(16) 1.3627(3) 1.000 0.0547(10) d . . .
C25 C Uani 0.3928(2) -0.07664(16) 1.3116(2) 1.000 0.0608(10) d . . .
C26 C Uani 0.39408(19) -0.01174(16) 1.2769(3) 1.000 0.0616(10) d . . .
C27 C Uani 0.43895(13) 0.28662(13) 1.02850(16) 1.000 0.0308(7) d . . .
C28 C Uani 0.43526(13) 0.32050(14) 1.11503(17) 1.000 0.0323(7) d . . .
C29 C Uani 0.48029(13) 0.40142(14) 1.10490(18) 1.000 0.0341(7) d . . .
C30 C Uani 0.51168(13) 0.41684(13) 1.01316(17) 1.000 0.0325(7) d . . .
C31 C Uani 0.48601(13) 0.34619(14) 0.96615(16) 1.000 0.0306(7) d . . .
C32 C Uani 0.1176(3) 0.2305(4) 0.2544(3) 0.740 0.0367(14) d P A 1
C33 C Uani 0.1902(3) 0.2374(3) 0.2550(3) 0.740 0.0335(11) d P A 1
C34 C Uani 0.20501(19) 0.19245(18) 0.3160(2) 0.740 0.0300(9) d P A 1
C35 C Uani 0.1484(2) 0.13944(18) 0.3764(2) 0.740 0.0338(10) d P A 1
C36 C Uani 0.0742(3) 0.1316(3) 0.3738(3) 0.740 0.0384(12) d P A 1
C37 C Uani 0.06099(18) 0.1779(2) 0.3134(3) 0.740 0.0375(10) d P A 1
C38 C Uani 0.1006(3) 0.2821(4) 0.1925(4) 0.740 0.0587(19) d P A 1
C32A C Uiso 0.1096(10) 0.2436(9) 0.2419(12) 0.260 0.028(4) d P B 2
C33A C Uiso 0.1664(9) 0.2250(8) 0.2537(11) 0.260 0.033(4) d P B 2
C34A C Uiso 0.1593(9) 0.1671(8) 0.3225(11) 0.260 0.056(3) d P B 2
C35A C Uiso 0.0962(8) 0.1359(8) 0.3758(10) 0.260 0.027(3) d P B 2
C36A C Uiso 0.0375(8) 0.1555(7) 0.3640(11) 0.260 0.051(3) d P B 2
C37A C Uiso 0.0436(7) 0.2079(7) 0.2982(9) 0.260 0.050(3) d P B 2
C38A C Uiso 0.1208(9) 0.3055(8) 0.1742(12) 0.260 0.046(4) d P B 2
H1 H Uiso 0.81210 0.34340 0.91670 1.000 0.0370 c R . .
H2 H Uiso 0.90810 0.32870 0.84660 1.000 0.0520 c R . .
H3 H Uiso 0.89420 0.28440 0.69150 1.000 0.0480 c R . .
H4 H Uiso 0.78450 0.25500 0.60710 1.000 0.0370 c R . .
H5 H Uiso 0.68990 0.27270 0.67490 1.000 0.0310 c R . .
H6 H Uiso 0.56290 0.33820 1.46900 1.000 0.0770 d R . .
H7 H Uiso 0.55660 0.22790 1.46720 1.000 0.0760 d R . .
H8 H Uiso 0.34770 0.07260 1.41370 1.000 0.0400 c R . .
H9 H Uiso 0.28970 0.10440 1.53330 1.000 0.0460 c R . .
H10 H Uiso 0.31930 0.22950 1.55330 1.000 0.0540 c R . .
H11 H Uiso 0.40740 0.32360 1.45400 1.000 0.0620 c R . .
H12 H Uiso 0.46160 0.29240 1.32920 1.000 0.0440 c R . .
H13 H Uiso 0.41810 0.06260 1.07290 1.000 0.0390 c R . .
H14 H Uiso 0.32070 0.01310 0.96200 1.000 0.0500 c R . .
H15 H Uiso 0.21970 0.03700 0.97400 1.000 0.0550 c R . .
H16 H Uiso 0.21460 0.10780 1.10090 1.000 0.0530 c R . .
H17 H Uiso 0.31000 0.15400 1.21560 1.000 0.0410 c R . .
H18 H Uiso 0.35280 -0.01710 1.24090 1.000 0.0740 c R . .
H19 H Uiso 0.35040 -0.12480 1.29970 1.000 0.0730 c R . .
H20 H Uiso 0.45200 -0.11490 1.38540 1.000 0.0650 c R . .
H21 H Uiso 0.55440 0.00530 1.41660 1.000 0.1120 c R . .
H22 H Uiso 0.55900 0.11400 1.35520 1.000 0.0690 c R . .
H23 H Uiso 0.49820 0.34010 0.90410 1.000 0.0370 d R . .
H24 H Uiso 0.54400 0.46530 0.98770 1.000 0.0390 d R . .
H25 H Uiso 0.48750 0.43770 1.15100 1.000 0.0410 d R . .
H26 H Uiso 0.40800 0.29420 1.16910 1.000 0.0390 d R . .
H27 H Uiso 0.41470 0.23430 1.01530 1.000 0.0370 d R . .
H28 H Uiso 0.01270 0.17350 0.31260 0.740 0.0450 c RP A 1
H29 H Uiso 0.03490 0.09560 0.41220 0.740 0.0460 c RP A 1
H30 H Uiso 0.15910 0.10970 0.41770 0.740 0.0410 c RP A 1
H31 H Uiso 0.25370 0.19770 0.31670 0.740 0.0360 c RP A 1
H32 H Uiso 0.22850 0.27210 0.21450 0.740 0.0400 c RP A 1
H33 H Uiso 0.04600 0.26100 0.18800 0.740 0.0880 c RP A 1
H34 H Uiso 0.12140 0.28560 0.13010 0.740 0.0880 c RP A 1
H35 H Uiso 0.12350 0.33250 0.22030 0.740 0.0880 c RP A 1
H28A H Uiso 0.00470 0.21970 0.29090 0.260 0.0600 c RP B 2
H29A H Uiso -0.00610 0.13190 0.40230 0.260 0.0620 c RP B 2
H30A H Uiso 0.09010 0.10020 0.42210 0.260 0.0330 c RP B 2
H31A H Uiso 0.19670 0.15310 0.32850 0.260 0.0680 c RP B 2
H32A H Uiso 0.21060 0.24990 0.21670 0.260 0.0390 c RP B 2
H38A H Uiso 0.07680 0.31230 0.17630 0.260 0.0690 c RP B 2
H38B H Uiso 0.12700 0.29140 0.11090 0.260 0.0690 c RP B 2
H38C H Uiso 0.16590 0.35270 0.19190 0.260 0.0690 c RP B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
Mn Mn -0.5299 2.8052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 ' 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
S1 Mn1 S2 85.08(2) . . yes
S1 Mn1 C27 114.94(6) . . yes
S1 Mn1 C28 149.34(6) . . yes
S1 Mn1 C29 146.81(6) . . yes
S1 Mn1 C30 113.61(6) . . yes
S1 Mn1 C31 98.45(7) . . yes
S1 Mn1 S2 85.33(2) . 3_665 yes
S2 Mn1 C27 102.49(6) . . yes
S2 Mn1 C28 99.65(6) . . yes
S2 Mn1 C29 127.29(6) . . yes
S2 Mn1 C30 155.56(6) . . yes
S2 Mn1 C31 132.59(6) . . yes
S2 Mn1 S2 85.76(2) . 3_665 yes
C27 Mn1 C28 34.40(8) . . yes
C27 Mn1 C29 56.72(9) . . yes
C27 Mn1 C30 56.15(8) . . yes
C27 Mn1 C31 33.72(8) . . yes
S2 Mn1 C27 158.44(6) 3_665 . yes
C28 Mn1 C29 34.29(8) . . yes
C28 Mn1 C30 56.17(9) . . yes
C28 Mn1 C31 56.25(9) . . yes
S2 Mn1 C28 125.08(6) 3_665 . yes
C29 Mn1 C30 33.37(9) . . yes
C29 Mn1 C31 55.82(9) . . yes
S2 Mn1 C29 102.42(6) 3_665 . yes
C30 Mn1 C31 33.54(8) . . yes
S2 Mn1 C30 110.38(6) 3_665 . yes
S2 Mn1 C31 141.58(6) 3_665 . yes
S2 Mn2 C7 96.95(9) . . yes
S2 Mn2 C8 107.89(9) . . yes
S2 Mn2 S2 86.91(2) . 2_655 yes
S2 Mn2 C7 138.53(12) . 2_655 yes
S2 Mn2 C8 110.64(12) . 2_655 yes
S2 Mn2 S2 86.91(2) . 3_665 yes
S2 Mn2 C7 134.43(14) . 3_665 yes
S2 Mn2 C8 157.15(11) . 3_665 yes
C7 Mn2 C8 29.25(12) . . yes
S2 Mn2 C7 134.43(10) 2_655 . yes
C7 Mn2 C7 52.21(15) . 2_655 yes
C7 Mn2 C8 29.02(16) . 2_655 yes
S2 Mn2 C7 138.53(10) 3_665 . yes
C7 Mn2 C7 52.21(11) . 3_665 yes
C7 Mn2 C8 60.39(13) . 3_665 yes
S2 Mn2 C8 157.15(10) 2_655 . yes
C7 Mn2 C8 60.39(15) 2_655 . yes
C8 Mn2 C8 51.07(15) . 2_655 yes
S2 Mn2 C8 110.64(9) 3_665 . yes
C7 Mn2 C8 29.02(14) 3_665 . yes
C8 Mn2 C8 51.07(16) . 3_665 yes
S2 Mn2 C7 96.95(11) 2_655 2_655 yes
S2 Mn2 C8 107.89(11) 2_655 2_655 yes
S2 Mn2 S2 86.91(3) 2_655 3_665 yes
S2 Mn2 C7 138.53(14) 2_655 3_665 yes
S2 Mn2 C8 110.64(14) 2_655 3_665 yes
C7 Mn2 C8 29.25(17) 2_655 2_655 yes
S2 Mn2 C7 134.43(12) 3_665 2_655 yes
C7 Mn2 C7 52.21(17) 2_655 3_665 yes
C7 Mn2 C8 29.02(16) 2_655 3_665 yes
S2 Mn2 C8 157.15(11) 3_665 2_655 yes
C7 Mn2 C8 60.39(15) 3_665 2_655 yes
C8 Mn2 C8 51.07(14) 2_655 3_665 yes
S2 Mn2 C7 96.95(9) 3_665 3_665 yes
S2 Mn2 C8 107.89(9) 3_665 3_665 yes
C7 Mn2 C8 29.3(2) 3_665 3_665 yes
Mn1 S1 Si1 121.33(2) . . yes
Mn1 S1 Mn1 95.42(2) . 2_655 yes
Mn1 S1 Mn1 95.42(2) . 3_665 yes
Mn1 S1 Si1 121.33(2) 2_655 . yes
Mn1 S1 Si1 121.33(2) 3_665 . yes
Mn1 S1 Mn1 95.42(2) 2_655 3_665 yes
Mn1 S2 Mn2 93.42(2) . . yes
Mn1 S2 Si2 119.39(3) . . yes
Mn1 S2 Mn1 93.75(2) . 2_655 yes
Mn2 S2 Si2 124.25(3) . . yes
Mn1 S2 Mn2 93.71(2) 2_655 . yes
Mn1 S2 Si2 124.24(3) 2_655 . yes
S1 Si1 C1 110.58(7) . . yes
S1 Si1 C1 110.58(7) . 2_655 yes
S1 Si1 C1 110.58(7) . 3_665 yes
C1 Si1 C1 108.35(10) . 2_655 yes
C1 Si1 C1 108.35(11) . 3_665 yes
C1 Si1 C1 108.35(11) 2_655 3_665 yes
S2 Si2 C9 110.99(8) . . yes
S2 Si2 C15 111.31(7) . . yes
S2 Si2 C21 110.89(9) . . yes
C9 Si2 C15 107.48(11) . . yes
C9 Si2 C21 108.35(10) . . yes
C15 Si2 C21 107.67(10) . . yes
Si1 C1 C2 119.02(19) . . yes
Si1 C1 C6 123.20(16) . . yes
C2 C1 C6 117.6(2) . . no
C1 C2 C3 121.3(2) . . no
C2 C3 C4 120.2(2) . . no
C3 C4 C5 119.9(3) . . no
C4 C5 C6 120.0(3) . . no
C1 C6 C5 121.1(2) . . no
Mn2 C7 C8 74.8(2) . . yes
Mn2 C7 C8 74.9(2) . 2_655 yes
C8 C7 C8 117.5(4) . 2_655 no
Mn2 C8 C7 75.9(2) . . yes
Mn2 C8 C7 76.0(2) . 3_665 yes
C7 C8 C7 122.5(5) . 3_665 no
Si2 C9 C10 124.26(17) . . yes
Si2 C9 C14 118.35(17) . . yes
C10 C9 C14 117.2(2) . . no
C9 C10 C11 120.8(2) . . no
C10 C11 C12 120.8(3) . . no
C11 C12 C13 119.7(3) . . no
C12 C13 C14 120.0(2) . . no
C9 C14 C13 121.5(2) . . no
Si2 C15 C16 120.52(17) . . yes
Si2 C15 C20 121.6(2) . . yes
C16 C15 C20 117.7(2) . . no
C15 C16 C17 121.3(2) . . no
C16 C17 C18 119.9(3) . . no
C17 C18 C19 119.7(3) . . no
C18 C19 C20 120.3(2) . . no
C15 C20 C19 121.0(3) . . no
Si2 C21 C22 124.10(18) . . yes
Si2 C21 C26 118.9(2) . . yes
C22 C21 C26 116.9(3) . . no
C21 C22 C23 120.9(3) . . no
C22 C23 C24 121.4(4) . . no
C23 C24 C25 118.2(3) . . no
C24 C25 C26 120.8(3) . . no
C21 C26 C25 121.7(4) . . no
Mn1 C27 C28 72.29(16) . . yes
Mn1 C27 C31 74.57(16) . . yes
C28 C27 C31 107.6(2) . . no
Mn1 C28 C27 73.31(17) . . yes
Mn1 C28 C29 74.51(17) . . yes
C27 C28 C29 108.0(2) . . no
Mn1 C29 C28 71.20(16) . . yes
Mn1 C29 C30 74.25(16) . . yes
C28 C29 C30 107.7(2) . . no
Mn1 C30 C29 72.38(16) . . yes
Mn1 C30 C31 72.56(15) . . yes
C29 C30 C31 108.1(2) . . no
Mn1 C31 C27 71.71(15) . . yes
Mn1 C31 C30 73.90(15) . . yes
C27 C31 C30 108.6(2) . . no
C1 C2 H5 119.00 . . no
C3 C2 H5 119.00 . . no
C2 C3 H4 120.00 . . no
C4 C3 H4 120.00 . . no
C3 C4 H3 120.00 . . no
C5 C4 H3 120.00 . . no
C4 C5 H2 120.00 . . no
C6 C5 H2 120.00 . . no
C1 C6 H1 119.00 . . no
C5 C6 H1 119.00 . . no
Mn2 C7 H7 120.00 . . no
C8 C7 H7 121.00 . . no
C8 C7 H7 121.00 2_655 . no
Mn2 C8 H6 121.00 . . no
C7 C8 H6 119.00 . . no
C7 C8 H6 119.00 3_665 . no
C9 C10 H12 120.00 . . no
C11 C10 H12 120.00 . . no
C10 C11 H11 120.00 . . no
C12 C11 H11 120.00 . . no
C11 C12 H10 120.00 . . no
C13 C12 H10 120.00 . . no
C12 C13 H9 120.00 . . no
C14 C13 H9 120.00 . . no
C9 C14 H8 119.00 . . no
C13 C14 H8 119.00 . . no
C15 C16 H17 119.00 . . no
C17 C16 H17 119.00 . . no
C16 C17 H16 120.00 . . no
C18 C17 H16 120.00 . . no
C17 C18 H15 120.00 . . no
C19 C18 H15 120.00 . . no
C18 C19 H14 120.00 . . no
C20 C19 H14 120.00 . . no
C15 C20 H13 119.00 . . no
C19 C20 H13 119.00 . . no
C21 C22 H22 120.00 . . no
C23 C22 H22 120.00 . . no
C22 C23 H21 119.00 . . no
C24 C23 H21 119.00 . . no
C23 C24 H20 121.00 . . no
C25 C24 H20 121.00 . . no
C24 C25 H19 120.00 . . no
C26 C25 H19 120.00 . . no
C21 C26 H18 119.00 . . no
C25 C26 H18 119.00 . . no
Mn1 C27 H27 119.00 . . no
C28 C27 H27 126.00 . . no
C31 C27 H27 126.00 . . no
Mn1 C28 H26 118.00 . . no
C27 C28 H26 126.00 . . no
C29 C28 H26 126.00 . . no
Mn1 C29 H25 120.00 . . no
C28 C29 H25 126.00 . . no
C30 C29 H25 126.00 . . no
Mn1 C30 H24 121.00 . . no
C29 C30 H24 126.00 . . no
C31 C30 H24 126.00 . . no
Mn1 C31 H23 120.00 . . no
C27 C31 H23 126.00 . . no
C30 C31 H23 126.00 . . no
C33 C32 C37 119.6(5) . . no
C33 C32 C38 121.1(5) . . no
C37 C32 C38 119.2(6) . . no
C32 C33 C34 119.7(5) . . no
C33 C34 C35 121.2(4) . . no
C34 C35 C36 118.7(4) . . no
C35 C36 C37 119.1(4) . . no
C32 C37 C36 121.6(5) . . no
C32 C33 H32 120.00 . . no
C34 C33 H32 120.00 . . no
C33 C34 H31 119.00 . . no
C35 C34 H31 119.00 . . no
C34 C35 H30 121.00 . . no
C36 C35 H30 121.00 . . no
C35 C36 H29 120.00 . . no
C37 C36 H29 120.00 . . no
C32 C37 H28 119.00 . . no
C36 C37 H28 119.00 . . no
C32 C38 H33 110.00 . . no
C32 C38 H34 110.00 . . no
C32 C38 H35 110.00 . . no
H33 C38 H34 109.00 . . no
H33 C38 H35 109.00 . . no
H34 C38 H35 109.00 . . no
C33A C32A C37A 119.7(15) . . no
C33A C32A C38A 120.2(17) . . no
C37A C32A C38A 119.9(18) . . no
C32A C33A C34A 122.1(16) . . no
C33A C34A C35A 116.0(17) . . no
C34A C35A C36A 122.0(14) . . no
C35A C36A C37A 121.7(14) . . no
C32A C37A C36A 118.6(16) . . no
C32A C33A H32A 119.00 . . no
C34A C33A H32A 119.00 . . no
C33A C34A H31A 122.00 . . no
C35A C34A H31A 122.00 . . no
C34A C35A H30A 119.00 . . no
C36A C35A H30A 119.00 . . no
C35A C36A H29A 119.00 . . no
C37A C36A H29A 119.00 . . no
C32A C37A H28A 121.00 . . no
C36A C37A H28A 121.00 . . no
C32A C38A H38A 109.00 . . no
C32A C38A H38B 109.00 . . no
C32A C38A H38C 109.00 . . no
H38A C38A H38B 110.00 . . no
H38A C38A H38C 109.00 . . no
H38B C38A H38C 109.00 . . no
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 S1 2.5847(5) . yes
Mn1 S2 2.6258(6) . yes
Mn1 C27 2.396(3) . yes
Mn1 C28 2.383(3) . yes
Mn1 C29 2.426(3) . yes
Mn1 C30 2.450(3) . yes
Mn1 C31 2.432(3) . yes
Mn1 S2 2.6137(7) 3_665 yes
Mn2 S2 2.5918(6) . yes
Mn2 C7 2.433(3) . yes
Mn2 C8 2.421(3) . yes
Mn2 S2 2.5918(7) 2_655 yes
Mn2 C7 2.433(4) 2_655 yes
Mn2 C8 2.421(4) 2_655 yes
Mn2 S2 2.5918(6) 3_665 yes
Mn2 C7 2.433(3) 3_665 yes
Mn2 C8 2.421(3) 3_665 yes
S1 Si1 2.1500(11) . yes
S2 Si2 2.1587(8) . yes
Si1 C1 1.869(3) . yes
Si1 C1 1.869(3) 2_655 yes
Si1 C1 1.869(3) 3_665 yes
Si2 C9 1.879(2) . yes
Si2 C15 1.873(2) . yes
Si2 C21 1.867(2) . yes
C1 C2 1.400(3) . no
C1 C6 1.396(4) . no
C2 C3 1.386(4) . no
C3 C4 1.375(4) . no
C4 C5 1.386(4) . no
C5 C6 1.391(5) . no
C7 C8 1.226(5) . no
C7 C8 1.217(7) 2_655 no
C9 C10 1.386(3) . no
C9 C14 1.402(3) . no
C10 C11 1.390(4) . no
C11 C12 1.378(4) . no
C12 C13 1.360(4) . no
C13 C14 1.391(4) . no
C15 C16 1.391(4) . no
C15 C20 1.402(3) . no
C16 C17 1.391(4) . no
C17 C18 1.382(4) . no
C18 C19 1.383(5) . no
C19 C20 1.381(4) . no
C21 C22 1.366(5) . no
C21 C26 1.388(4) . no
C22 C23 1.389(5) . no
C23 C24 1.367(5) . no
C24 C25 1.354(6) . no
C25 C26 1.380(5) . no
C27 C28 1.413(3) . no
C27 C31 1.401(3) . no
C28 C29 1.418(3) . no
C29 C30 1.400(4) . no
C30 C31 1.409(3) . no
C2 H5 0.9300 . no
C3 H4 0.9300 . no
C4 H3 0.9300 . no
C5 H2 0.9300 . no
C6 H1 0.9300 . no
C7 H7 0.9300 . no
C8 H6 0.9300 . no
C10 H12 0.9300 . no
C11 H11 0.9300 . no
C12 H10 0.9300 . no
C13 H9 0.9300 . no
C14 H8 0.9300 . no
C16 H17 0.9300 . no
C17 H16 0.9300 . no
C18 H15 0.9300 . no
C19 H14 0.9300 . no
C20 H13 0.9300 . no
C22 H22 0.9300 . no
C23 H21 0.9300 . no
C24 H20 0.9300 . no
C25 H19 0.9300 . no
C26 H18 0.9300 . no
C27 H27 0.9300 . no
C28 H26 0.9300 . no
C29 H25 0.9300 . no
C30 H24 0.9300 . no
C31 H23 0.9300 . no
C32 C33 1.394(10) . no
C32 C37 1.377(7) . no
C32 C38 1.517(9) . no
C33 C34 1.381(6) . no
C34 C35 1.392(5) . no
C35 C36 1.419(8) . no
C36 C37 1.379(7) . no
C33 H32 0.9300 . no
C34 H31 0.9300 . no
C35 H30 0.9300 . no
C36 H29 0.9300 . no
C37 H28 0.9300 . no
C38 H33 0.9600 . no
C38 H34 0.9600 . no
C38 H35 0.9600 . no
C32A C33A 1.38(3) . no
C32A C37A 1.40(2) . no
C32A C38A 1.49(2) . no
C33A C34A 1.46(2) . no
C34A C35A 1.33(2) . no
C35A C36A 1.43(2) . no
C36A C37A 1.360(19) . no
C33A H32A 0.9300 . no
C34A H31A 0.9300 . no
C35A H30A 0.9300 . no
C36A H29A 0.9300 . no
C37A H28A 0.9300 . no
C38A H38A 0.9600 . no
C38A H38B 0.9600 . no
C38A H38C 0.9600 . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Mn1 S1 Si1 136.93(1) . . . no
S2 Mn1 S1 Mn1 4.92(2) . . 2_655 no
S2 Mn1 S1 Mn1 -91.07(2) . . 3_665 no
C27 Mn1 S1 Si1 35.42(6) . . . no
C27 Mn1 S1 Mn1 -96.58(6) . . 2_655 no
C27 Mn1 S1 Mn1 167.43(6) . . 3_665 no
C28 Mn1 S1 Si1 36.27(12) . . . no
C28 Mn1 S1 Mn1 -95.74(12) . . 2_655 no
C28 Mn1 S1 Mn1 168.27(12) . . 3_665 no
C29 Mn1 S1 Si1 -31.34(11) . . . no
C29 Mn1 S1 Mn1 -163.34(11) . . 2_655 no
C29 Mn1 S1 Mn1 100.67(11) . . 3_665 no
C30 Mn1 S1 Si1 -26.73(6) . . . no
C30 Mn1 S1 Mn1 -158.73(6) . . 2_655 no
C30 Mn1 S1 Mn1 105.28(6) . . 3_665 no
C31 Mn1 S1 Si1 4.55(6) . . . no
C31 Mn1 S1 Mn1 -127.45(6) . . 2_655 no
C31 Mn1 S1 Mn1 136.56(6) . . 3_665 no
S2 Mn1 S1 Si1 -136.95(1) 3_665 . . no
S1 Mn1 S2 Mn2 89.09(2) . . . no
S1 Mn1 S2 Si2 -138.01(3) . . . no
S1 Mn1 S2 Mn1 -4.85(2) . . 2_655 no
C27 Mn1 S2 Mn2 -156.42(6) . . . no
C27 Mn1 S2 Si2 -23.52(7) . . . no
C27 Mn1 S2 Mn1 109.63(6) . . 2_655 no
C28 Mn1 S2 Mn2 -121.46(6) . . . no
C28 Mn1 S2 Si2 11.44(7) . . . no
C28 Mn1 S2 Mn1 144.59(6) . . 2_655 no
C29 Mn1 S2 Mn2 -98.96(8) . . . no
C29 Mn1 S2 Si2 33.94(8) . . . no
C29 Mn1 S2 Mn1 167.10(8) . . 2_655 no
C30 Mn1 S2 Mn2 -129.45(14) . . . no
C30 Mn1 S2 Si2 3.44(15) . . . no
C30 Mn1 S2 Mn1 136.60(14) . . 2_655 no
C31 Mn1 S2 Mn2 -173.94(9) . . . no
C31 Mn1 S2 Si2 -41.04(9) . . . no
C31 Mn1 S2 Mn1 92.12(9) . . 2_655 no
S2 Mn1 S2 Mn2 3.43(2) 3_665 . . no
S2 Mn1 S2 Si2 136.33(3) 3_665 . . no
S2 Mn1 S2 Mn1 -90.52(2) 3_665 . 2_655 no
S1 Mn1 S2 Mn2 -88.83(2) . 3_665 . no
S2 Mn1 S2 Mn2 -3.43(2) . 3_665 . no
S2 Mn1 S2 Mn1 90.25(2) . 3_665 3_665 no
S2 Mn1 S2 Si2 -140.00(4) . 3_665 3_665 no
C27 Mn1 S2 Mn2 110.30(15) . 3_665 . no
C27 Mn1 S2 Mn1 -156.02(15) . 3_665 3_665 no
C27 Mn1 S2 Si2 -26.27(16) . 3_665 3_665 no
C28 Mn1 S2 Mn2 95.39(8) . 3_665 . no
C28 Mn1 S2 Mn1 -170.93(7) . 3_665 3_665 no
C28 Mn1 S2 Si2 -41.18(8) . 3_665 3_665 no
C29 Mn1 S2 Mn2 123.85(6) . 3_665 . no
C29 Mn1 S2 Mn1 -142.47(6) . 3_665 3_665 no
C29 Mn1 S2 Si2 -12.72(7) . 3_665 3_665 no
C30 Mn1 S2 Mn2 157.70(7) . 3_665 . no
C30 Mn1 S2 Mn1 -108.62(7) . 3_665 3_665 no
C30 Mn1 S2 Si2 21.13(8) . 3_665 3_665 no
C31 Mn1 S2 Mn2 173.45(11) . 3_665 . no
C31 Mn1 S2 Mn1 -92.87(11) . 3_665 3_665 no
C31 Mn1 S2 Si2 36.88(12) . 3_665 3_665 no
S2 Mn1 C29 C30 108.30(13) 3_665 . . no
S2 Mn1 C28 C29 55.69(16) 3_665 . . no
C30 Mn1 C27 C31 36.59(15) . . . no
S2 Mn1 C28 C27 170.37(11) 3_665 . . no
S1 Mn1 C30 C29 -175.42(13) . . . no
S1 Mn1 C28 C27 -1.4(2) . . . no
S2 Mn1 C28 C27 -98.04(13) . . . no
C29 Mn1 C28 C27 114.7(2) . . . no
C30 Mn1 C28 C27 77.99(15) . . . no
C31 Mn1 C28 C27 37.36(13) . . . no
C29 Mn1 C27 C31 76.89(16) . . . no
S1 Mn1 C28 C29 -116.04(15) . . . no
S2 Mn1 C28 C29 147.27(13) . . . no
C27 Mn1 C28 C29 -114.7(2) . . . no
C30 Mn1 C28 C29 -36.70(14) . . . no
C31 Mn1 C28 C29 -77.33(15) . . . no
S2 Mn1 C27 C31 92.8(2) 3_665 . . no
C31 Mn1 C29 C28 78.69(15) . . . no
S2 Mn1 C29 C28 -136.21(13) 3_665 . . no
S1 Mn1 C31 C27 123.05(14) . . . no
S1 Mn1 C29 C28 123.18(14) . . . no
S2 Mn1 C29 C28 -42.06(16) . . . no
C27 Mn1 C29 C28 37.89(14) . . . no
C30 Mn1 C29 C28 115.5(2) . . . no
S2 Mn1 C30 C31 162.22(14) 3_665 . . no
C31 Mn1 C30 C29 116.2(2) . . . no
S1 Mn1 C29 C30 7.7(2) . . . no
S2 Mn1 C29 C30 -157.55(12) . . . no
C27 Mn1 C29 C30 -77.61(15) . . . no
C28 Mn1 C29 C30 -115.5(2) . . . no
C31 Mn1 C29 C30 -36.81(14) . . . no
C28 Mn1 C30 C29 37.74(14) . . . no
S2 Mn1 C31 C30 -27.4(2) 3_665 . . no
S2 Mn1 C30 C29 -81.54(14) 3_665 . . no
S1 Mn1 C30 C31 68.35(15) . . . no
S2 Mn1 C30 C31 -69.0(2) . . . no
S2 Mn1 C30 C29 47.2(2) . . . no
C27 Mn1 C30 C29 79.45(16) . . . no
C29 Mn1 C30 C31 -116.2(2) . . . no
C29 Mn1 C31 C27 -79.78(16) . . . no
C30 Mn1 C31 C27 -116.4(2) . . . no
S2 Mn1 C31 C27 -143.81(13) 3_665 . . no
S1 Mn1 C31 C30 -120.57(14) . . . no
C27 Mn1 C30 C31 -36.78(15) . . . no
C28 Mn1 C30 C31 -78.49(16) . . . no
C28 Mn1 C31 C27 -38.14(15) . . . no
C29 Mn1 C31 C30 36.61(15) . . . no
C28 Mn1 C27 C31 114.6(2) . . . no
S2 Mn1 C27 C28 88.88(13) . . . no
C29 Mn1 C27 C28 -37.76(14) . . . no
S2 Mn1 C31 C30 148.35(13) . . . no
S2 Mn1 C31 C27 31.97(18) . . . no
C28 Mn1 C31 C30 78.24(16) . . . no
S1 Mn1 C27 C31 -66.12(15) . . . no
S1 Mn1 C27 C28 179.24(12) . . . no
C27 Mn1 C31 C30 116.4(2) . . . no
S2 Mn1 C27 C28 -21.9(2) 3_665 . . no
C30 Mn1 C27 C28 -78.06(15) . . . no
S2 Mn1 C27 C31 -156.47(14) . . . no
C31 Mn1 C27 C28 -114.6(2) . . . no
S2 Mn2 S2 Mn1 3.47(2) . 3_665 . no
C7 Mn2 C8 C7 -64.7(3) 2_655 . . no
C8 Mn2 S2 Si2 -22.20(10) . . . no
S2 Mn2 C7 C8 -114.6(3) . . . no
C7 Mn2 S2 Mn1 -93.52(13) . 3_665 . no
C7 Mn2 S2 Si2 -36.20(14) 3_665 . . no
C8 Mn2 S2 Mn1 107.25(10) . . . no
C7 Mn2 S2 Mn1 -130.93(10) . . 2_655 no
S2 Mn2 C8 C7 -56.8(4) 2_655 . . no
S2 Mn2 C8 C7 71.6(3) . . . no
C7 Mn2 S2 Mn1 135.08(10) . . . no
S2 Mn2 C8 C7 -159.1(3) . . 3_665 no
C8 Mn2 S2 Mn1 128.2(3) 3_665 . . no
C8 Mn2 C8 C7 -30.9(3) 2_655 . . no
S2 Mn2 C8 C7 165.1(2) 3_665 . . no
C8 Mn2 S2 Si2 -1.3(3) 3_665 . . no
C7 Mn2 S2 Si2 5.63(11) . . . no
C7 Mn2 S2 Mn1 93.25(13) 3_665 . . no
S2 Mn2 S2 Si2 -132.90(4) 3_665 . . no
C7 Mn2 C8 C7 129.3(5) . . 3_665 no
C7 Mn2 S2 Mn1 172.49(16) 2_655 . . no
C7 Mn2 S2 Si2 43.04(17) 2_655 . . no
C8 Mn2 S2 Mn1 161.52(12) 2_655 . . no
C7 Mn2 C8 C7 -129.3(5) 3_665 . . no
C8 Mn2 C8 C7 -98.2(3) 3_665 . . no
S2 Mn2 C7 C8 120.8(3) . . 2_655 no
C8 Mn2 S2 Mn1 -104.49(10) . 3_665 . no
C8 Mn2 S2 Mn1 -158.76(9) . . 2_655 no
S2 Mn2 S2 Mn1 -90.52(2) 2_655 . . no
S2 Mn2 S2 Si2 140.03(4) 2_655 . . no
C8 Mn2 S2 Si2 32.07(13) 2_655 . . no
S2 Mn2 S2 Mn1 -3.45(2) 3_665 . . no
C7 Mn2 C7 C8 96.0(3) 2_655 . . no
C8 Mn2 C7 C8 -124.6(4) . . 2_655 no
C7 Mn2 C7 C8 28.4(3) 3_665 . . no
C8 Mn2 C7 C8 62.3(3) 3_665 . . no
C8 Mn2 C7 C8 124.6(4) 2_655 . . no
S2 Mn2 C7 C8 152.9(2) 2_655 . . no
S2 Mn2 C7 C8 -21.4(3) 3_665 . . no
Mn1 S1 Si1 C1 -53.68(10) . . 3_665 no
Mn1 S1 Si1 C1 66.32(7) 3_665 . . no
Mn1 S1 Si1 C1 -53.68(7) 2_655 . . no
Mn1 S1 Si1 C1 -173.68(6) . . . no
Mn1 S1 Si1 C1 66.32(9) . . 2_655 no
Mn2 S2 Si2 C9 39.59(9) . . . no
Mn1 S2 Si2 C15 -76.82(9) 2_655 . . no
Mn1 S2 Si2 C21 43.02(8) 2_655 . . no
Mn2 S2 Si2 C15 159.27(8) . . . no
Mn2 S2 Si2 C21 -80.89(8) . . . no
Mn1 S2 Si2 C9 163.50(8) 2_655 . . no
Mn1 S2 Si2 C15 41.48(9) . . . no
Mn1 S2 Si2 C9 -78.20(8) . . . no
Mn1 S2 Si2 C21 161.32(7) . . . no
S1 Si1 C1 C2 159.21(14) . . . no
C1 Si1 C1 C2 37.88(19) 3_665 . . no
C1 Si1 C1 C6 95.1(2) 2_655 . . no
C1 Si1 C1 C2 -79.46(18) 2_655 . . no
C1 Si1 C1 C6 -147.53(18) 3_665 . . no
S1 Si1 C1 C6 -26.20(19) . . . no
C9 Si2 C15 C20 -166.51(18) . . . no
C15 Si2 C9 C14 82.9(2) . . . no
C21 Si2 C15 C20 -50.0(2) . . . no
C21 Si2 C9 C14 -33.2(2) . . . no
S2 Si2 C9 C14 -155.15(18) . . . no
S2 Si2 C15 C20 71.75(19) . . . no
C21 Si2 C15 C16 125.38(19) . . . no
C21 Si2 C9 C10 152.0(2) . . . no
C9 Si2 C21 C26 93.9(3) . . . no
C15 Si2 C21 C26 -22.1(3) . . . no
C9 Si2 C15 C16 8.9(2) . . . no
C15 Si2 C9 C10 -92.0(2) . . . no
S2 Si2 C21 C26 -144.1(2) . . . no
S2 Si2 C21 C22 39.8(3) . . . no
S2 Si2 C9 C10 30.0(2) . . . no
C15 Si2 C21 C22 161.8(3) . . . no
S2 Si2 C15 C16 -112.89(18) . . . no
C9 Si2 C21 C22 -82.3(3) . . . no
C6 C1 C2 C3 -0.9(3) . . . no
Si1 C1 C6 C5 -172.8(2) . . . no
C2 C1 C6 C5 1.8(3) . . . no
Si1 C1 C2 C3 173.97(16) . . . no
C1 C2 C3 C4 -0.5(3) . . . no
C2 C3 C4 C5 1.0(4) . . . no
C3 C4 C5 C6 -0.1(4) . . . no
C4 C5 C6 C1 -1.4(4) . . . no
C8 C7 C8 Mn2 -63.6(3) . 2_655 . no
Mn2 C7 C8 C7 -62.9(3) . . 3_665 no
C8 C7 C8 C7 -0.7(5) . 2_655 2_655 no
C8 C7 C8 Mn2 63.6(3) 2_655 . . no
C8 C7 C8 C7 0.7(5) 2_655 . 3_665 no
C10 C9 C14 C13 0.7(4) . . . no
C14 C9 C10 C11 1.0(4) . . . no
Si2 C9 C10 C11 175.9(2) . . . no
Si2 C9 C14 C13 -174.5(2) . . . no
C9 C10 C11 C12 -2.2(5) . . . no
C10 C11 C12 C13 1.7(5) . . . no
C11 C12 C13 C14 0.0(5) . . . no
C12 C13 C14 C9 -1.2(4) . . . no
Si2 C15 C20 C19 174.63(18) . . . no
C16 C15 C20 C19 -0.9(3) . . . no
Si2 C15 C16 C17 -175.9(2) . . . no
C20 C15 C16 C17 -0.4(3) . . . no
C15 C16 C17 C18 1.0(4) . . . no
C16 C17 C18 C19 -0.3(4) . . . no
C17 C18 C19 C20 -1.0(4) . . . no
C18 C19 C20 C15 1.6(4) . . . no
C22 C21 C26 C25 2.2(5) . . . no
Si2 C21 C26 C25 -174.2(3) . . . no
Si2 C21 C22 C23 173.2(3) . . . no
C26 C21 C22 C23 -3.0(5) . . . no
C21 C22 C23 C24 2.9(7) . . . no
C22 C23 C24 C25 -1.8(7) . . . no
C23 C24 C25 C26 1.0(6) . . . no
C24 C25 C26 C21 -1.2(6) . . . no
C31 C27 C28 Mn1 -66.8(2) . . . no
C28 C27 C31 Mn1 65.3(2) . . . no
C28 C27 C31 C30 0.0(3) . . . no
Mn1 C27 C28 C29 67.0(2) . . . no
C31 C27 C28 C29 0.2(3) . . . no
Mn1 C27 C31 C30 -65.2(2) . . . no
C27 C28 C29 C30 -0.4(3) . . . no
C27 C28 C29 Mn1 -66.2(2) . . . no
Mn1 C28 C29 C30 65.8(2) . . . no
C28 C29 C30 C31 0.4(3) . . . no
C28 C29 C30 Mn1 -63.8(2) . . . no
Mn1 C29 C30 C31 64.2(2) . . . no
C29 C30 C31 Mn1 -64.1(2) . . . no
C29 C30 C31 C27 -0.3(3) . . . no
Mn1 C30 C31 C27 63.8(2) . . . no
C37 C32 C33 C34 -1.2(7) . . . no
C38 C32 C33 C34 176.5(5) . . . no
C33 C32 C37 C36 0.2(7) . . . no
C38 C32 C37 C36 -177.5(5) . . . no
C32 C33 C34 C35 0.8(6) . . . no
C33 C34 C35 C36 0.6(5) . . . no
C34 C35 C36 C37 -1.6(6) . . . no
C35 C36 C37 C32 1.2(7) . . . no
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 0.000 0.000 0.000 188 41 n-pentane
