#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035160.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_7035160
loop_
_publ_author_name
'Matson, Ellen M.'
'Park, Yun Ji'
'Bertke, Jeffery A.'
'Fout, Alison R.'
_publ_section_title
;
 Synthesis and characterization of M(ii) (M = Mn, Fe and Co) azafulvene
 complexes and their X3(-) derivatives.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10377
_journal_page_last               10384
_journal_paper_doi               10.1039/c5dt00985e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'2(C37 H51 Mn N8 S), 2(C F3 O3 S), 1.5(C6 H6)'
_chemical_formula_sum            'C85 H111 F6 Mn2 N16 O6 S4'
_chemical_formula_weight         1805.02
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-16 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6420(3)
_cell_length_b                   23.5381(5)
_cell_length_c                   25.1862(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      2.60
_cell_volume                     9075.6(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_molecular_graphics
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  cc72dsa-sr
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61703
_diffrn_reflns_theta_full        68.12
_diffrn_reflns_theta_max         68.12
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         16070
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3796
_exptl_crystal_id                cc72dsa-sr
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) 
with the (0, -1, -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.208
_platon_squeeze_details
; 
There were a total of 34 electrons squeezed out per asymmetric 
unit.  This corresponds to a single diethylether molecule in each asymmetric 
unit. 
;
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         16070
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0407
_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)+(0.0646P)²+0.9429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                13635
_reflns_number_total             16070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00985e2.cif
_cod_data_source_block           cc72das-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035158--7035164.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7035160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.215547(18) 0.336550(13) 0.288692(12) 0.02348(8) Uani 1 1 d . . .
N1 N 0.12204(10) 0.28893(7) 0.21868(7) 0.0300(4) Uani 1 1 d . . .
N2 N 0.09230(11) 0.33823(7) 0.31369(7) 0.0295(4) Uani 1 1 d . . .
N3 N 0.27208(10) 0.25361(7) 0.28629(7) 0.0257(3) Uani 1 1 d . . .
N4 N 0.20786(11) 0.39174(8) 0.22022(7) 0.0314(4) Uani 1 1 d . . .
N5 N 0.16252(13) 0.43228(9) 0.39022(9) 0.0428(5) Uani 1 1 d . . .
H5 H 0.2002 0.4136 0.3752 0.051 Uiso 1 1 calc R . .
N6 N 0.44327(11) 0.22182(8) 0.40460(7) 0.0316(4) Uani 1 1 d . . .
H6 H 0.4699 0.1914 0.3959 0.038 Uiso 1 1 calc R . .
N7 N 0.37738(13) 0.50031(8) 0.24092(8) 0.0405(4) Uani 1 1 d . . .
H7 H 0.3764 0.5147 0.2086 0.049 Uiso 1 1 calc R . .
C20 C 0.05711(13) 0.26213(10) 0.24537(9) 0.0363(5) Uani 1 1 d . . .
H20A H 0.0819 0.2271 0.2642 0.044 Uiso 1 1 calc R . .
H20B H 0.0048 0.2515 0.2179 0.044 Uiso 1 1 calc R . .
C22 C 0.03196(13) 0.30256(9) 0.28539(9) 0.0340(5) Uani 1 1 d . . .
C23 C -0.05008(14) 0.31022(11) 0.29846(11) 0.0434(6) Uani 1 1 d . . .
H23 H -0.1021 0.2899 0.2840 0.052 Uiso 1 1 calc R . .
C24 C -0.04041(15) 0.35266(12) 0.33611(11) 0.0437(5) Uani 1 1 d . . .
H24 H -0.0848 0.3676 0.3528 0.052 Uiso 1 1 calc R . .
C25 C 0.04760(13) 0.37024(9) 0.34576(9) 0.0330(4) Uani 1 1 d . . .
C26 C 0.08220(15) 0.41467(10) 0.37972(9) 0.0367(5) Uani 1 1 d . . .
H26 H 0.0427 0.4343 0.3972 0.044 Uiso 1 1 calc R . .
C30 C 0.17495(14) 0.24706(9) 0.19641(9) 0.0328(4) Uani 1 1 d . . .
H30A H 0.2025 0.2654 0.1687 0.039 Uiso 1 1 calc R . .
H30B H 0.1371 0.2159 0.1787 0.039 Uiso 1 1 calc R . .
C32 C 0.24448(13) 0.22338(9) 0.24115(8) 0.0279(4) Uani 1 1 d . . .
C33 C 0.29256(14) 0.17278(9) 0.24184(9) 0.0335(5) Uani 1 1 d . . .
H33 H 0.2846 0.1444 0.2145 0.040 Uiso 1 1 calc R . .
C34 C 0.35335(14) 0.17239(9) 0.28974(9) 0.0330(4) Uani 1 1 d . . .
H34 H 0.3959 0.1439 0.3017 0.040 Uiso 1 1 calc R . .
C35 C 0.34030(12) 0.22255(9) 0.31763(8) 0.0279(4) Uani 1 1 d . . .
C36 C 0.37843(13) 0.24302(8) 0.36902(8) 0.0281(4) Uani 1 1 d . . .
H36 H 0.3539 0.2771 0.3796 0.034 Uiso 1 1 calc R . .
C40 C 0.08351(15) 0.33204(10) 0.17851(9) 0.0382(5) Uani 1 1 d . . .
H40A H 0.0305 0.3482 0.1885 0.046 Uiso 1 1 calc R . .
H40B H 0.0661 0.3141 0.1424 0.046 Uiso 1 1 calc R . .
C41 C 0.14796(14) 0.37864(9) 0.17609(9) 0.0342(5) Uani 1 1 d . . .
C42 C 0.15357(16) 0.41570(10) 0.13294(10) 0.0420(5) Uani 1 1 d . . .
H42 H 0.1183 0.4149 0.0974 0.050 Uiso 1 1 calc R . .
C43 C 0.21994(17) 0.45304(10) 0.15225(10) 0.0425(5) Uani 1 1 d . . .
H43 H 0.2392 0.4833 0.1326 0.051 Uiso 1 1 calc R . .
C44 C 0.25395(14) 0.43831(9) 0.20619(9) 0.0340(5) Uani 1 1 d . . .
C45 C 0.32252(15) 0.46046(9) 0.24585(9) 0.0354(5) Uani 1 1 d . . .
H45 H 0.3295 0.4440 0.2809 0.043 Uiso 1 1 calc R . .
C50 C 0.19589(17) 0.48077(10) 0.42507(10) 0.0437(6) Uani 1 1 d . . .
H50 H 0.1460 0.4986 0.4382 0.052 Uiso 1 1 calc R . .
C51 C 0.2633(2) 0.46140(11) 0.47388(11) 0.0525(6) Uani 1 1 d . . .
H51A H 0.3122 0.4423 0.4615 0.063 Uiso 1 1 calc R . .
H51B H 0.2365 0.4337 0.4952 0.063 Uiso 1 1 calc R . .
C52 C 0.2982(3) 0.51218(14) 0.50959(12) 0.0668(9) Uani 1 1 d . . .
H52A H 0.2501 0.5293 0.5243 0.080 Uiso 1 1 calc R . .
H52B H 0.3437 0.4991 0.5405 0.080 Uiso 1 1 calc R . .
C53 C 0.3366(2) 0.55663(13) 0.47747(12) 0.0639(8) Uani 1 1 d . . .
H53A H 0.3554 0.5900 0.5009 0.077 Uiso 1 1 calc R . .
H53B H 0.3888 0.5407 0.4662 0.077 Uiso 1 1 calc R . .
C54 C 0.2711(2) 0.57522(12) 0.42777(12) 0.0571(7) Uani 1 1 d . . .
H54A H 0.2996 0.6018 0.4064 0.068 Uiso 1 1 calc R . .
H54B H 0.2226 0.5957 0.4392 0.068 Uiso 1 1 calc R . .
C55 C 0.23434(19) 0.52466(11) 0.39215(10) 0.0477(6) Uani 1 1 d . . .
H55A H 0.1885 0.5380 0.3616 0.057 Uiso 1 1 calc R . .
H55B H 0.2815 0.5070 0.3769 0.057 Uiso 1 1 calc R . .
C60 C 0.47331(13) 0.24685(9) 0.45857(8) 0.0290(4) Uani 1 1 d . . .
H60 H 0.4426 0.2840 0.4594 0.035 Uiso 1 1 calc R . .
C61 C 0.57092(14) 0.25855(10) 0.46932(9) 0.0374(5) Uani 1 1 d . . .
H61A H 0.5841 0.2849 0.4415 0.045 Uiso 1 1 calc R . .
H61B H 0.6028 0.2226 0.4669 0.045 Uiso 1 1 calc R . .
C62 C 0.60135(15) 0.28459(11) 0.52553(10) 0.0409(5) Uani 1 1 d . . .
H62A H 0.5737 0.3223 0.5266 0.049 Uiso 1 1 calc R . .
H62B H 0.6654 0.2901 0.5326 0.049 Uiso 1 1 calc R . .
C63 C 0.57797(16) 0.24675(11) 0.56972(10) 0.0438(6) Uani 1 1 d . . .
H63A H 0.6096 0.2102 0.5709 0.053 Uiso 1 1 calc R . .
H63B H 0.5960 0.2655 0.6055 0.053 Uiso 1 1 calc R . .
C64 C 0.48034(16) 0.23590(11) 0.55814(9) 0.0418(5) Uani 1 1 d . . .
H64A H 0.4492 0.2723 0.5597 0.050 Uiso 1 1 calc R . .
H64B H 0.4660 0.2104 0.5863 0.050 Uiso 1 1 calc R . .
C65 C 0.44943(14) 0.20884(10) 0.50235(9) 0.0371(5) Uani 1 1 d . . .
H65A H 0.4772 0.1711 0.5015 0.045 Uiso 1 1 calc R . .
H65B H 0.3853 0.2034 0.4953 0.045 Uiso 1 1 calc R . .
C70 C 0.44110(16) 0.52233(10) 0.28732(10) 0.0411(5) Uani 1 1 d . . .
H70 H 0.4441 0.4950 0.3181 0.049 Uiso 1 1 calc R . .
C71 C 0.41153(18) 0.57937(13) 0.30524(11) 0.0508(6) Uani 1 1 d . . .
H71A H 0.3535 0.5753 0.3147 0.061 Uiso 1 1 calc R . .
H71B H 0.4062 0.6070 0.2751 0.061 Uiso 1 1 calc R . .
C72 C 0.4776(2) 0.60130(16) 0.35456(13) 0.0678(9) Uani 1 1 d . . .
H72A H 0.4590 0.6392 0.3649 0.081 Uiso 1 1 calc R . .
H72B H 0.4788 0.5753 0.3856 0.081 Uiso 1 1 calc R . .
C73 C 0.5677(2) 0.60552(15) 0.34270(14) 0.0682(9) Uani 1 1 d . . .
H73A H 0.6093 0.6177 0.3759 0.082 Uiso 1 1 calc R . .
H73B H 0.5679 0.6345 0.3143 0.082 Uiso 1 1 calc R . .
C74 C 0.59634(19) 0.54939(14) 0.32390(14) 0.0657(9) Uani 1 1 d . . .
H74A H 0.6022 0.5215 0.3539 0.079 Uiso 1 1 calc R . .
H74B H 0.6544 0.5539 0.3145 0.079 Uiso 1 1 calc R . .
C75 C 0.53183(17) 0.52637(12) 0.27446(12) 0.0512(6) Uani 1 1 d . . .
H75A H 0.5303 0.5519 0.2431 0.061 Uiso 1 1 calc R . .
H75B H 0.5510 0.4883 0.2648 0.061 Uiso 1 1 calc R . .
N20 N 0.30961(11) 0.37637(7) 0.35081(7) 0.0308(4) Uani 1 1 d . . .
C21 C 0.37922(14) 0.38856(9) 0.37445(9) 0.0333(5) Uani 1 1 d . . .
S22 S 0.47477(4) 0.40621(3) 0.40763(4) 0.0649(2) Uani 1 1 d . . .
Mn2 Mn 0.309816(19) 0.831497(12) 0.292836(12) 0.02248(8) Uani 1 1 d . . .
N8 N 0.35860(11) 0.77833(7) 0.22754(7) 0.0279(3) Uani 1 1 d . . .
N9 N 0.45036(10) 0.83708(7) 0.31628(7) 0.0261(3) Uani 1 1 d . . .
N10 N 0.27580(11) 0.88201(8) 0.22084(7) 0.0311(4) Uani 1 1 d . . .
N11 N 0.24883(10) 0.74951(7) 0.29599(6) 0.0256(3) Uani 1 1 d . . .
N12 N 0.42664(11) 0.93752(7) 0.38322(7) 0.0315(4) Uani 1 1 d . . .
H12 H 0.3809 0.9158 0.3715 0.038 Uiso 1 1 calc R . .
N13 N 0.12723(15) 0.99781(10) 0.23293(9) 0.0514(5) Uani 1 1 d . . .
H13 H 0.1117 1.0118 0.2000 0.062 Uiso 1 1 calc R . .
N14 N 0.14748(13) 0.72044(8) 0.41155(7) 0.0377(4) Uani 1 1 d . . .
H14 H 0.1186 0.6888 0.4016 0.045 Uiso 1 1 calc R . .
C90 C 0.44122(13) 0.75311(9) 0.25691(9) 0.0314(4) Uani 1 1 d . . .
H90A H 0.4754 0.7388 0.2307 0.038 Uiso 1 1 calc R . .
H90B H 0.4288 0.7208 0.2794 0.038 Uiso 1 1 calc R . .
C91 C 0.49239(13) 0.79784(9) 0.29241(8) 0.0289(4) Uani 1 1 d . . .
C92 C 0.58318(14) 0.80666(10) 0.30371(9) 0.0372(5) Uani 1 1 d . . .
H92 H 0.6259 0.7842 0.2916 0.045 Uiso 1 1 calc R . .
C93 C 0.59754(14) 0.85421(10) 0.33576(9) 0.0368(5) Uani 1 1 d . . .
H93 H 0.6524 0.8713 0.3501 0.044 Uiso 1 1 calc R . .
C94 C 0.51513(13) 0.87292(9) 0.34339(8) 0.0288(4) Uani 1 1 d . . .
C95 C 0.50111(13) 0.92090(9) 0.37282(8) 0.0288(4) Uani 1 1 d . . .
H95 H 0.5507 0.9438 0.3867 0.035 Uiso 1 1 calc R . .
C100 C 0.37250(15) 0.81738(10) 0.18399(9) 0.0353(5) Uani 1 1 d . . .
H10A H 0.3647 0.7964 0.1492 0.042 Uiso 1 1 calc R . .
H10B H 0.4330 0.8323 0.1927 0.042 Uiso 1 1 calc R . .
C101 C 0.30919(14) 0.86570(10) 0.17832(8) 0.0332(4) Uani 1 1 d . . .
C102 C 0.28143(17) 0.90219(11) 0.13371(9) 0.0419(5) Uani 1 1 d . . .
H102 H 0.2965 0.8994 0.0991 0.050 Uiso 1 1 calc R . .
C103 C 0.22852(17) 0.94242(11) 0.14972(10) 0.0438(5) Uani 1 1 d . . .
H103 H 0.2000 0.9729 0.1285 0.053 Uiso 1 1 calc R . .
C104 C 0.22480(14) 0.92968(9) 0.20408(9) 0.0348(5) Uani 1 1 d . . .
C105 C 0.18113(14) 0.95522(10) 0.24082(10) 0.0380(5) Uani 1 1 d . . .
H105 H 0.1923 0.9394 0.2763 0.046 Uiso 1 1 calc R . .
C110 C 0.29123(13) 0.73555(9) 0.20794(8) 0.0314(4) Uani 1 1 d . . .
H11A H 0.3178 0.7028 0.1927 0.038 Uiso 1 1 calc R . .
H11B H 0.2459 0.7521 0.1787 0.038 Uiso 1 1 calc R . .
C111 C 0.24997(12) 0.71575(9) 0.25343(8) 0.0278(4) Uani 1 1 d . . .
C112 C 0.20483(15) 0.66488(10) 0.25713(9) 0.0374(5) Uani 1 1 d . . .
H112 H 0.1976 0.6343 0.2320 0.045 Uiso 1 1 calc R . .
C113 C 0.17312(15) 0.66775(10) 0.30388(10) 0.0386(5) Uani 1 1 d . . .
H113 H 0.1390 0.6399 0.3172 0.046 Uiso 1 1 calc R . .
C114 C 0.20123(13) 0.72041(9) 0.32847(8) 0.0283(4) Uani 1 1 d . . .
C115 C 0.19156(13) 0.74279(9) 0.37803(8) 0.0290(4) Uani 1 1 d . . .
H115 H 0.2199 0.7779 0.3885 0.035 Uiso 1 1 calc R . .
C120 C 0.41243(13) 0.98928(9) 0.41278(8) 0.0294(4) Uani 1 1 d . . .
H120 H 0.4693 1.0098 0.4235 0.035 Uiso 1 1 calc R . .
C121 C 0.34764(14) 1.02782(9) 0.37564(9) 0.0348(5) Uani 1 1 d . . .
H12A H 0.3725 1.0394 0.3442 0.042 Uiso 1 1 calc R . .
H12B H 0.2929 1.0066 0.3618 0.042 Uiso 1 1 calc R . .
C122 C 0.32731(15) 1.08062(10) 0.40602(10) 0.0389(5) Uani 1 1 d . . .
H12C H 0.3809 1.1038 0.4166 0.047 Uiso 1 1 calc R . .
H12D H 0.2829 1.1038 0.3818 0.047 Uiso 1 1 calc R . .
C123 C 0.29355(15) 1.06465(11) 0.45641(11) 0.0425(5) Uani 1 1 d . . .
H12E H 0.2374 1.0442 0.4457 0.051 Uiso 1 1 calc R . .
H12F H 0.2831 1.0995 0.4761 0.051 Uiso 1 1 calc R . .
C124 C 0.35937(15) 1.02714(10) 0.49339(9) 0.0384(5) Uani 1 1 d . . .
H12G H 0.3356 1.0160 0.5254 0.046 Uiso 1 1 calc R . .
H12H H 0.4139 1.0488 0.5064 0.046 Uiso 1 1 calc R . .
C125 C 0.37984(14) 0.97400(9) 0.46393(9) 0.0334(4) Uani 1 1 d . . .
H12I H 0.3266 0.9504 0.4541 0.040 Uiso 1 1 calc R . .
H12J H 0.4249 0.9514 0.4884 0.040 Uiso 1 1 calc R . .
C130 C 0.09136(17) 1.02347(11) 0.27642(10) 0.0456(6) Uani 1 1 d . . .
H130 H 0.1134 1.0012 0.3103 0.055 Uiso 1 1 calc R . .
C131 C -0.00825(19) 1.02135(13) 0.26487(13) 0.0572(7) Uani 1 1 d . . .
H13A H -0.0281 0.9814 0.2603 0.069 Uiso 1 1 calc R . .
H13B H -0.0321 1.0420 0.2308 0.069 Uiso 1 1 calc R . .
C132 C -0.0421(2) 1.04869(16) 0.31220(14) 0.0660(8) Uani 1 1 d . . .
H13C H -0.1068 1.0496 0.3031 0.079 Uiso 1 1 calc R . .
H13D H -0.0241 1.0250 0.3451 0.079 Uiso 1 1 calc R . .
C133 C -0.0086(2) 1.10760(14) 0.32404(13) 0.0624(8) Uani 1 1 d . . .
H13E H -0.0280 1.1220 0.3566 0.075 Uiso 1 1 calc R . .
H13F H -0.0336 1.1326 0.2931 0.075 Uiso 1 1 calc R . .
C134 C 0.0896(2) 1.11001(14) 0.33364(12) 0.0587(7) Uani 1 1 d . . .
H13G H 0.1148 1.0893 0.3674 0.070 Uiso 1 1 calc R . .
H13H H 0.1090 1.1501 0.3383 0.070 Uiso 1 1 calc R . .
C135 C 0.12303(18) 1.08392(12) 0.28660(11) 0.0502(6) Uani 1 1 d . . .
H13I H 0.1025 1.1069 0.2535 0.060 Uiso 1 1 calc R . .
H13J H 0.1877 1.0844 0.2948 0.060 Uiso 1 1 calc R . .
C140 C 0.14265(14) 0.74437(9) 0.46465(8) 0.0322(4) Uani 1 1 d . . .
H140 H 0.1911 0.7725 0.4749 0.039 Uiso 1 1 calc R . .
C141 C 0.15602(15) 0.69727(10) 0.50709(9) 0.0356(5) Uani 1 1 d . . .
H14A H 0.2143 0.6799 0.5093 0.043 Uiso 1 1 calc R . .
H14B H 0.1115 0.6673 0.4960 0.043 Uiso 1 1 calc R . .
C142 C 0.14907(17) 0.72010(11) 0.56273(9) 0.0427(5) Uani 1 1 d . . .
H14C H 0.1530 0.6881 0.5886 0.051 Uiso 1 1 calc R . .
H14D H 0.1987 0.7460 0.5760 0.051 Uiso 1 1 calc R . .
C143 C 0.0648(2) 0.75154(13) 0.56106(11) 0.0547(7) Uani 1 1 d . . .
H14E H 0.0647 0.7681 0.5972 0.066 Uiso 1 1 calc R . .
H14F H 0.0152 0.7247 0.5522 0.066 Uiso 1 1 calc R . .
C144 C 0.05340(18) 0.79885(12) 0.51868(12) 0.0517(6) Uani 1 1 d . . .
H14G H 0.1002 0.8274 0.5293 0.062 Uiso 1 1 calc R . .
H14H H -0.0034 0.8180 0.5172 0.062 Uiso 1 1 calc R . .
C145 C 0.05684(16) 0.77510(11) 0.46262(10) 0.0430(5) Uani 1 1 d . . .
H14I H 0.0076 0.7485 0.4508 0.052 Uiso 1 1 calc R . .
H14J H 0.0511 0.8065 0.4360 0.052 Uiso 1 1 calc R . .
N30 N 0.25736(11) 0.87461(7) 0.35295(7) 0.0310(4) Uani 1 1 d . . .
C31 C 0.20270(13) 0.89090(8) 0.37317(8) 0.0288(4) Uani 1 1 d . . .
S32 S 0.12688(4) 0.91551(3) 0.40211(3) 0.05016(16) Uani 1 1 d . . .
C1 C 0.70700(14) 0.11671(10) 0.40881(10) 0.0389(5) Uani 1 1 d . . .
F1 F 0.76113(9) 0.10841(8) 0.37553(7) 0.0617(4) Uani 1 1 d . . .
F2 F 0.71353(11) 0.17106(8) 0.42167(9) 0.0735(5) Uani 1 1 d . . .
F3 F 0.73438(11) 0.08552(10) 0.45200(7) 0.0768(6) Uani 1 1 d . . .
S1 S 0.59515(3) 0.09918(2) 0.37623(2) 0.02896(11) Uani 1 1 d . . .
O1 O 0.60028(12) 0.03941(7) 0.36533(7) 0.0445(4) Uani 1 1 d . . .
O2 O 0.57751(12) 0.13436(9) 0.32887(9) 0.0604(5) Uani 1 1 d . . .
O3 O 0.54567(10) 0.11274(7) 0.41653(8) 0.0455(4) Uani 1 1 d . . .
C2 C 0.9510(4) 0.5805(2) 0.4557(2) 0.0618(13) Uani 0.683(4) 1 d PDU A 1
F4 F 1.0308(2) 0.56792(14) 0.48585(11) 0.0800(10) Uani 0.683(4) 1 d PDU A 1
F5 F 0.9272(3) 0.6247(2) 0.47994(17) 0.1064(15) Uani 0.683(4) 1 d PDU A 1
F6 F 0.9007(3) 0.5382(2) 0.46155(15) 0.1094(14) Uani 0.683(4) 1 d PDU A 1
S2 S 0.9578(2) 0.59156(14) 0.38629(12) 0.0405(5) Uani 0.683(4) 1 d PDU A 1
O4 O 0.9884(5) 0.5391(3) 0.3707(3) 0.097(2) Uani 0.683(4) 1 d PDU A 1
O5 O 1.0090(4) 0.6396(2) 0.38638(15) 0.0968(15) Uani 0.683(4) 1 d PDU A 1
O6 O 0.8681(3) 0.6012(2) 0.35958(18) 0.0976(15) Uani 0.683(4) 1 d PDU A 1
C2B C 0.9156(6) 0.6006(4) 0.4372(4) 0.071(2) Uani 0.317(4) 1 d PDU A 2
F4B F 0.9493(9) 0.5671(5) 0.4802(4) 0.118(3) Uani 0.317(4) 1 d PDU A 2
F5B F 0.9206(6) 0.6523(4) 0.4554(4) 0.093(3) Uani 0.317(4) 1 d PDU A 2
F6B F 0.8351(4) 0.5851(4) 0.4217(4) 0.112(3) Uani 0.317(4) 1 d PDU A 2
S2B S 0.9784(4) 0.5893(3) 0.3865(3) 0.0444(14) Uani 0.317(4) 1 d PDU A 2
O4B O 0.9672(5) 0.5317(3) 0.3727(4) 0.0365(18) Uani 0.317(4) 1 d PDU A 2
O5B O 1.0626(3) 0.6082(3) 0.4071(3) 0.0482(16) Uani 0.317(4) 1 d PDU A 2
O6B O 0.9350(7) 0.6265(4) 0.3443(3) 0.094(3) Uani 0.317(4) 1 d PDU A 2
C10 C -0.0406(2) 0.95883(13) 0.52451(12) 0.0554(7) Uani 1 1 d . . .
H10 H -0.0685 0.9303 0.5415 0.067 Uiso 1 1 calc R . .
C11 C 0.04950(19) 0.96165(13) 0.53417(12) 0.0553(7) Uani 1 1 d . . .
H11 H 0.0836 0.9350 0.5579 0.066 Uiso 1 1 calc R . .
C12 C 0.08969(17) 1.00266(13) 0.50968(11) 0.0514(6) Uani 1 1 d . . .
H12K H 0.1516 1.0045 0.5163 0.062 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Mn Mn -0.5299 2.8052 '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
N20 Mn1 N4 103.90(7) . .
N20 Mn1 N2 107.61(7) . .
N4 Mn1 N2 108.62(7) . .
N20 Mn1 N3 101.19(6) . .
N4 Mn1 N3 118.91(7) . .
N2 Mn1 N3 115.11(6) . .
N20 Mn1 N1 175.30(7) . .
N4 Mn1 N1 76.12(6) . .
N2 Mn1 N1 76.67(7) . .
N3 Mn1 N1 74.94(6) . .
C20 N1 C30 112.50(17) . .
C20 N1 C40 112.72(17) . .
C30 N1 C40 112.52(18) . .
C20 N1 Mn1 104.19(12) . .
C30 N1 Mn1 107.20(11) . .
C40 N1 Mn1 107.03(13) . .
C22 N2 C25 105.21(17) . .
C22 N2 Mn1 113.92(15) . .
C25 N2 Mn1 140.13(14) . .
C32 N3 C35 106.14(17) . .
C32 N3 Mn1 116.42(13) . .
C35 N3 Mn1 136.95(13) . .
C41 N4 C44 106.33(18) . .
C41 N4 Mn1 116.37(15) . .
C44 N4 Mn1 137.13(14) . .
C26 N5 C50 125.5(2) . .
C26 N5 H5 117.3 . .
C50 N5 H5 117.3 . .
C36 N6 C60 122.53(18) . .
C36 N6 H6 118.7 . .
C60 N6 H6 118.7 . .
C45 N7 C70 122.36(19) . .
C45 N7 H7 118.8 . .
C70 N7 H7 118.8 . .
N1 C20 C22 109.70(17) . .
N1 C20 H20A 109.7 . .
C22 C20 H20A 109.7 . .
N1 C20 H20B 109.7 . .
C22 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
N2 C22 C23 111.7(2) . .
N2 C22 C20 119.90(18) . .
C23 C22 C20 128.4(2) . .
C24 C23 C22 106.3(2) . .
C24 C23 H23 126.8 . .
C22 C23 H23 126.8 . .
C23 C24 C25 107.4(2) . .
C23 C24 H24 126.3 . .
C25 C24 H24 126.3 . .
C26 C25 N2 125.86(19) . .
C26 C25 C24 124.8(2) . .
N2 C25 C24 109.3(2) . .
N5 C26 C25 127.2(2) . .
N5 C26 H26 116.4 . .
C25 C26 H26 116.4 . .
N1 C30 C32 109.86(17) . .
N1 C30 H30A 109.7 . .
C32 C30 H30A 109.7 . .
N1 C30 H30B 109.7 . .
C32 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
N3 C32 C33 111.22(17) . .
N3 C32 C30 119.89(18) . .
C33 C32 C30 128.74(18) . .
C34 C33 C32 106.76(18) . .
C34 C33 H33 126.6 . .
C32 C33 H33 126.6 . .
C33 C34 C35 106.66(19) . .
C33 C34 H34 126.7 . .
C35 C34 H34 126.7 . .
C36 C35 N3 118.36(18) . .
C36 C35 C34 132.32(19) . .
N3 C35 C34 109.21(18) . .
N6 C36 C35 128.9(2) . .
N6 C36 H36 115.5 . .
C35 C36 H36 115.5 . .
N1 C40 C41 110.40(17) . .
N1 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
N1 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
N4 C41 C42 110.8(2) . .
N4 C41 C40 119.86(19) . .
C42 C41 C40 129.2(2) . .
C43 C42 C41 106.6(2) . .
C43 C42 H42 126.7 . .
C41 C42 H42 126.7 . .
C42 C43 C44 107.2(2) . .
C42 C43 H43 126.4 . .
C44 C43 H43 126.4 . .
N4 C44 C43 109.1(2) . .
N4 C44 C45 117.97(19) . .
C43 C44 C45 132.9(2) . .
N7 C45 C44 128.6(2) . .
N7 C45 H45 115.7 . .
C44 C45 H45 115.7 . .
N5 C50 C51 110.7(2) . .
N5 C50 C55 109.5(2) . .
C51 C50 C55 111.0(2) . .
N5 C50 H50 108.5 . .
C51 C50 H50 108.5 . .
C55 C50 H50 108.5 . .
C50 C51 C52 110.3(2) . .
C50 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
C50 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C53 C52 C51 110.9(2) . .
C53 C52 H52A 109.5 . .
C51 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 108.0 . .
C54 C53 C52 111.4(3) . .
C54 C53 H53A 109.3 . .
C52 C53 H53A 109.3 . .
C54 C53 H53B 109.3 . .
C52 C53 H53B 109.3 . .
H53A C53 H53B 108.0 . .
C53 C54 C55 111.7(2) . .
C53 C54 H54A 109.3 . .
C55 C54 H54A 109.3 . .
C53 C54 H54B 109.3 . .
C55 C54 H54B 109.3 . .
H54A C54 H54B 107.9 . .
C50 C55 C54 110.6(2) . .
C50 C55 H55A 109.5 . .
C54 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 108.1 . .
N6 C60 C61 110.90(17) . .
N6 C60 C65 110.79(17) . .
C61 C60 C65 111.34(17) . .
N6 C60 H60 107.9 . .
C61 C60 H60 107.9 . .
C65 C60 H60 107.9 . .
C60 C61 C62 110.40(18) . .
C60 C61 H61A 109.6 . .
C62 C61 H61A 109.6 . .
C60 C61 H61B 109.6 . .
C62 C61 H61B 109.6 . .
H61A C61 H61B 108.1 . .
C61 C62 C63 111.47(19) . .
C61 C62 H62A 109.3 . .
C63 C62 H62A 109.3 . .
C61 C62 H62B 109.3 . .
C63 C62 H62B 109.3 . .
H62A C62 H62B 108.0 . .
C64 C63 C62 109.90(18) . .
C64 C63 H63A 109.7 . .
C62 C63 H63A 109.7 . .
C64 C63 H63B 109.7 . .
C62 C63 H63B 109.7 . .
H63A C63 H63B 108.2 . .
C63 C64 C65 111.3(2) . .
C63 C64 H64A 109.4 . .
C65 C64 H64A 109.4 . .
C63 C64 H64B 109.4 . .
C65 C64 H64B 109.4 . .
H64A C64 H64B 108.0 . .
C60 C65 C64 110.01(18) . .
C60 C65 H65A 109.7 . .
C64 C65 H65A 109.7 . .
C60 C65 H65B 109.7 . .
C64 C65 H65B 109.7 . .
H65A C65 H65B 108.2 . .
N7 C70 C71 110.5(2) . .
N7 C70 C75 111.3(2) . .
C71 C70 C75 111.2(2) . .
N7 C70 H70 107.9 . .
C71 C70 H70 107.9 . .
C75 C70 H70 107.9 . .
C70 C71 C72 110.0(3) . .
C70 C71 H71A 109.7 . .
C72 C71 H71A 109.7 . .
C70 C71 H71B 109.7 . .
C72 C71 H71B 109.7 . .
H71A C71 H71B 108.2 . .
C73 C72 C71 111.4(3) . .
C73 C72 H72A 109.3 . .
C71 C72 H72A 109.3 . .
C73 C72 H72B 109.3 . .
C71 C72 H72B 109.3 . .
H72A C72 H72B 108.0 . .
C72 C73 C74 110.9(3) . .
C72 C73 H73A 109.5 . .
C74 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 108.0 . .
C73 C74 C75 112.2(2) . .
C73 C74 H74A 109.2 . .
C75 C74 H74A 109.2 . .
C73 C74 H74B 109.2 . .
C75 C74 H74B 109.2 . .
H74A C74 H74B 107.9 . .
C70 C75 C74 109.7(3) . .
C70 C75 H75A 109.7 . .
C74 C75 H75A 109.7 . .
C70 C75 H75B 109.7 . .
C74 C75 H75B 109.7 . .
H75A C75 H75B 108.2 . .
C21 N20 Mn1 156.27(18) . .
N20 C21 S22 179.1(2) . .
N30 Mn2 N10 105.86(7) . .
N30 Mn2 N9 107.26(7) . .
N10 Mn2 N9 105.05(7) . .
N30 Mn2 N11 99.35(7) . .
N10 Mn2 N11 119.46(6) . .
N9 Mn2 N11 118.45(6) . .
N30 Mn2 N8 175.13(7) . .
N10 Mn2 N8 76.10(6) . .
N9 Mn2 N8 76.22(6) . .
N11 Mn2 N8 75.88(6) . .
C110 N8 C90 112.77(16) . .
C110 N8 C100 112.41(16) . .
C90 N8 C100 111.97(17) . .
C110 N8 Mn2 106.91(12) . .
C90 N8 Mn2 104.11(12) . .
C100 N8 Mn2 108.08(12) . .
C91 N9 C94 105.26(16) . .
C91 N9 Mn2 113.55(13) . .
C94 N9 Mn2 140.52(14) . .
C101 N10 C104 106.38(18) . .
C101 N10 Mn2 116.58(14) . .
C104 N10 Mn2 137.03(15) . .
C111 N11 C114 105.96(17) . .
C111 N11 Mn2 114.99(14) . .
C114 N11 Mn2 138.88(14) . .
C95 N12 C120 125.78(17) . .
C95 N12 H12 117.1 . .
C120 N12 H12 117.1 . .
C105 N13 C130 122.8(2) . .
C105 N13 H13 118.6 . .
C130 N13 H13 118.6 . .
C115 N14 C140 124.59(18) . .
C115 N14 H14 117.7 . .
C140 N14 H14 117.7 . .
N8 C90 C91 108.75(16) . .
N8 C90 H90A 109.9 . .
C91 C90 H90A 109.9 . .
N8 C90 H90B 109.9 . .
C91 C90 H90B 109.9 . .
H90A C90 H90B 108.3 . .
N9 C91 C92 111.98(19) . .
N9 C91 C90 119.86(17) . .
C92 C91 C90 128.11(19) . .
C93 C92 C91 106.05(19) . .
C93 C92 H92 127.0 . .
C91 C92 H92 127.0 . .
C92 C93 C94 106.90(19) . .
C92 C93 H93 126.5 . .
C94 C93 H93 126.5 . .
N9 C94 C95 125.23(18) . .
N9 C94 C93 109.80(19) . .
C95 C94 C93 124.96(19) . .
N12 C95 C94 126.46(18) . .
N12 C95 H95 116.8 . .
C94 C95 H95 116.8 . .
N8 C100 C101 110.34(17) . .
N8 C100 H10A 109.6 . .
C101 C100 H10A 109.6 . .
N8 C100 H10B 109.6 . .
C101 C100 H10B 109.6 . .
H10A C100 H10B 108.1 . .
N10 C101 C102 110.8(2) . .
N10 C101 C100 120.04(18) . .
C102 C101 C100 129.0(2) . .
C103 C102 C101 107.0(2) . .
C103 C102 H102 126.5 . .
C101 C102 H102 126.5 . .
C102 C103 C104 106.6(2) . .
C102 C103 H103 126.7 . .
C104 C103 H103 126.7 . .
N10 C104 C105 118.4(2) . .
N10 C104 C103 109.2(2) . .
C105 C104 C103 132.4(2) . .
N13 C105 C104 128.5(2) . .
N13 C105 H105 115.7 . .
C104 C105 H105 115.7 . .
N8 C110 C111 110.37(16) . .
N8 C110 H11A 109.6 . .
C111 C110 H11A 109.6 . .
N8 C110 H11B 109.6 . .
C111 C110 H11B 109.6 . .
H11A C110 H11B 108.1 . .
N11 C111 C112 111.36(19) . .
N11 C111 C110 120.41(18) . .
C112 C111 C110 128.11(18) . .
C113 C112 C111 106.91(19) . .
C113 C112 H112 126.5 . .
C111 C112 H112 126.5 . .
C112 C113 C114 106.5(2) . .
C112 C113 H113 126.7 . .
C114 C113 H113 126.7 . .
C115 C114 N11 120.66(18) . .
C115 C114 C113 130.0(2) . .
N11 C114 C113 109.21(19) . .
N14 C115 C114 126.64(19) . .
N14 C115 H115 116.7 . .
C114 C115 H115 116.7 . .
N12 C120 C125 110.17(17) . .
N12 C120 C121 109.42(16) . .
C125 C120 C121 111.28(18) . .
N12 C120 H120 108.6 . .
C125 C120 H120 108.6 . .
C121 C120 H120 108.6 . .
C122 C121 C120 110.88(18) . .
C122 C121 H12A 109.5 . .
C120 C121 H12A 109.5 . .
C122 C121 H12B 109.5 . .
C120 C121 H12B 109.5 . .
H12A C121 H12B 108.1 . .
C123 C122 C121 111.18(19) . .
C123 C122 H12C 109.4 . .
C121 C122 H12C 109.4 . .
C123 C122 H12D 109.4 . .
C121 C122 H12D 109.4 . .
H12C C122 H12D 108.0 . .
C122 C123 C124 110.34(19) . .
C122 C123 H12E 109.6 . .
C124 C123 H12E 109.6 . .
C122 C123 H12F 109.6 . .
C124 C123 H12F 109.6 . .
H12E C123 H12F 108.1 . .
C123 C124 C125 111.25(19) . .
C123 C124 H12G 109.4 . .
C125 C124 H12G 109.4 . .
C123 C124 H12H 109.4 . .
C125 C124 H12H 109.4 . .
H12G C124 H12H 108.0 . .
C124 C125 C120 111.03(18) . .
C124 C125 H12I 109.4 . .
C120 C125 H12I 109.4 . .
C124 C125 H12J 109.4 . .
C120 C125 H12J 109.4 . .
H12I C125 H12J 108.0 . .
N13 C130 C135 110.7(2) . .
N13 C130 C131 112.2(2) . .
C135 C130 C131 110.5(2) . .
N13 C130 H130 107.8 . .
C135 C130 H130 107.8 . .
C131 C130 H130 107.8 . .
C130 C131 C132 109.8(2) . .
C130 C131 H13A 109.7 . .
C132 C131 H13A 109.7 . .
C130 C131 H13B 109.7 . .
C132 C131 H13B 109.7 . .
H13A C131 H13B 108.2 . .
C133 C132 C131 112.3(3) . .
C133 C132 H13C 109.1 . .
C131 C132 H13C 109.1 . .
C133 C132 H13D 109.1 . .
C131 C132 H13D 109.1 . .
H13C C132 H13D 107.9 . .
C132 C133 C134 111.9(3) . .
C132 C133 H13E 109.2 . .
C134 C133 H13E 109.2 . .
C132 C133 H13F 109.2 . .
C134 C133 H13F 109.2 . .
H13E C133 H13F 107.9 . .
C133 C134 C135 111.2(3) . .
C133 C134 H13G 109.4 . .
C135 C134 H13G 109.4 . .
C133 C134 H13H 109.4 . .
C135 C134 H13H 109.4 . .
H13G C134 H13H 108.0 . .
C130 C135 C134 111.1(2) . .
C130 C135 H13I 109.4 . .
C134 C135 H13I 109.4 . .
C130 C135 H13J 109.4 . .
C134 C135 H13J 109.4 . .
H13I C135 H13J 108.0 . .
N14 C140 C145 111.31(18) . .
N14 C140 C141 109.55(18) . .
C145 C140 C141 111.32(19) . .
N14 C140 H140 108.2 . .
C145 C140 H140 108.2 . .
C141 C140 H140 108.2 . .
C140 C141 C142 111.25(19) . .
C140 C141 H14A 109.4 . .
C142 C141 H14A 109.4 . .
C140 C141 H14B 109.4 . .
C142 C141 H14B 109.4 . .
H14A C141 H14B 108.0 . .
C143 C142 C141 112.0(2) . .
C143 C142 H14C 109.2 . .
C141 C142 H14C 109.2 . .
C143 C142 H14D 109.2 . .
C141 C142 H14D 109.2 . .
H14C C142 H14D 107.9 . .
C142 C143 C144 110.7(2) . .
C142 C143 H14E 109.5 . .
C144 C143 H14E 109.5 . .
C142 C143 H14F 109.5 . .
C144 C143 H14F 109.5 . .
H14E C143 H14F 108.1 . .
C143 C144 C145 110.9(2) . .
C143 C144 H14G 109.4 . .
C145 C144 H14G 109.4 . .
C143 C144 H14H 109.4 . .
C145 C144 H14H 109.4 . .
H14G C144 H14H 108.0 . .
C140 C145 C144 110.00(19) . .
C140 C145 H14I 109.7 . .
C144 C145 H14I 109.7 . .
C140 C145 H14J 109.7 . .
C144 C145 H14J 109.7 . .
H14I C145 H14J 108.2 . .
C31 N30 Mn2 155.35(16) . .
N30 C31 S32 178.47(19) . .
F3 C1 F2 110.1(2) . .
F3 C1 F1 107.5(2) . .
F2 C1 F1 105.8(2) . .
F3 C1 S1 111.57(17) . .
F2 C1 S1 110.45(16) . .
F1 C1 S1 111.22(17) . .
O2 S1 O3 114.94(13) . .
O2 S1 O1 114.55(13) . .
O3 S1 O1 114.34(10) . .
O2 S1 C1 104.33(11) . .
O3 S1 C1 103.83(11) . .
O1 S1 C1 102.79(11) . .
F6 C2 F5 108.9(5) . .
F6 C2 F4 106.2(5) . .
F5 C2 F4 103.4(5) . .
F6 C2 S2 112.4(4) . .
F5 C2 S2 115.0(5) . .
F4 C2 S2 110.3(4) . .
O5 S2 O4 119.1(5) . .
O5 S2 O6 112.3(4) . .
O4 S2 O6 111.1(4) . .
O5 S2 C2 105.5(3) . .
O4 S2 C2 103.7(4) . .
O6 S2 C2 103.4(3) . .
F6B C2B F5B 110.9(9) . .
F6B C2B F4B 105.8(9) . .
F5B C2B F4B 106.2(10) . .
F6B C2B S2B 112.8(7) . .
F5B C2B S2B 112.9(7) . .
F4B C2B S2B 107.6(8) . .
O5B S2B O4B 117.7(6) . .
O5B S2B O6B 110.4(7) . .
O4B S2B O6B 112.9(7) . .
O5B S2B C2B 107.8(5) . .
O4B S2B C2B 105.3(6) . .
O6B S2B C2B 101.1(7) . .
C12 C10 C11 119.9(3) 3_576 .
C12 C10 H10 120.1 3_576 .
C11 C10 H10 120.1 . .
C12 C11 C10 120.1(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C10 120.0(3) . 3_576
C11 C12 H12K 120.0 . .
C10 C12 H12K 120.0 3_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N20 2.1322(17) .
Mn1 N4 2.1427(18) .
Mn1 N2 2.1477(17) .
Mn1 N3 2.1491(16) .
Mn1 N1 2.3337(16) .
N1 C20 1.470(3) .
N1 C30 1.470(3) .
N1 C40 1.472(3) .
N2 C22 1.352(3) .
N2 C25 1.393(3) .
N3 C32 1.336(3) .
N3 C35 1.397(3) .
N4 C41 1.335(3) .
N4 C44 1.397(3) .
N5 C26 1.298(3) .
N5 C50 1.469(3) .
N5 H5 0.8800 .
N6 C36 1.307(3) .
N6 C60 1.467(3) .
N6 H6 0.8800 .
N7 C45 1.294(3) .
N7 C70 1.466(3) .
N7 H7 0.8800 .
C20 C22 1.496(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C22 C23 1.400(3) .
C23 C24 1.364(4) .
C23 H23 0.9500 .
C24 C25 1.410(3) .
C24 H24 0.9500 .
C25 C26 1.388(3) .
C26 H26 0.9500 .
C30 C32 1.503(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C32 C33 1.407(3) .
C33 C34 1.374(3) .
C33 H33 0.9500 .
C34 C35 1.410(3) .
C34 H34 0.9500 .
C35 C36 1.395(3) .
C36 H36 0.9500 .
C40 C41 1.500(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.410(3) .
C42 C43 1.371(4) .
C42 H42 0.9500 .
C43 C44 1.397(3) .
C43 H43 0.9500 .
C44 C45 1.407(3) .
C45 H45 0.9500 .
C50 C51 1.516(4) .
C50 C55 1.524(4) .
C50 H50 1.0000 .
C51 C52 1.528(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.520(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.511(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.530(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C60 C61 1.520(3) .
C60 C65 1.525(3) .
C60 H60 1.0000 .
C61 C62 1.526(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.527(3) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.516(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.528(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C70 C71 1.519(4) .
C70 C75 1.522(4) .
C70 H70 1.0000 .
C71 C72 1.533(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.502(5) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.503(5) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.532(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
N20 C21 1.164(3) .
C21 S22 1.610(2) .
Mn2 N30 2.1227(18) .
Mn2 N10 2.1421(17) .
Mn2 N9 2.1600(16) .
Mn2 N11 2.1614(17) .
Mn2 N8 2.3169(17) .
N8 C110 1.468(3) .
N8 C90 1.476(3) .
N8 C100 1.481(3) .
N9 C91 1.345(3) .
N9 C94 1.386(3) .
N10 C101 1.340(3) .
N10 C104 1.391(3) .
N11 C111 1.337(3) .
N11 C114 1.394(3) .
N12 C95 1.305(3) .
N12 C120 1.468(3) .
N12 H12 0.8800 .
N13 C105 1.299(3) .
N13 C130 1.460(3) .
N13 H13 0.8800 .
N14 C115 1.305(3) .
N14 C140 1.467(3) .
N14 H14 0.8800 .
C90 C91 1.501(3) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.405(3) .
C92 C93 1.371(3) .
C92 H92 0.9500 .
C93 C94 1.412(3) .
C93 H93 0.9500 .
C94 C95 1.393(3) .
C95 H95 0.9500 .
C100 C101 1.496(3) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 C102 1.410(3) .
C102 C103 1.372(4) .
C102 H102 0.9500 .
C103 C104 1.414(3) .
C103 H103 0.9500 .
C104 C105 1.394(3) .
C105 H105 0.9500 .
C110 C111 1.500(3) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.403(3) .
C112 C113 1.370(3) .
C112 H112 0.9500 .
C113 C114 1.415(3) .
C113 H113 0.9500 .
C114 C115 1.391(3) .
C115 H115 0.9500 .
C120 C125 1.523(3) .
C120 C121 1.528(3) .
C120 H120 1.0000 .
C121 C122 1.527(3) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.519(3) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.521(3) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 C125 1.521(3) .
C124 H12G 0.9900 .
C124 H12H 0.9900 .
C125 H12I 0.9900 .
C125 H12J 0.9900 .
C130 C135 1.511(4) .
C130 C131 1.526(4) .
C130 H130 1.0000 .
C131 C132 1.541(4) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.491(5) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.506(4) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 C135 1.519(4) .
C134 H13G 0.9900 .
C134 H13H 0.9900 .
C135 H13I 0.9900 .
C135 H13J 0.9900 .
C140 C145 1.516(3) .
C140 C141 1.525(3) .
C140 H140 1.0000 .
C141 C142 1.525(3) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 C143 1.505(4) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.527(4) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 C145 1.530(4) .
C144 H14G 0.9900 .
C144 H14H 0.9900 .
C145 H14I 0.9900 .
C145 H14J 0.9900 .
N30 C31 1.147(3) .
C31 S32 1.621(2) .
C1 F3 1.309(3) .
C1 F2 1.319(3) .
C1 F1 1.323(3) .
C1 S1 1.821(2) .
S1 O2 1.4314(19) .
S1 O3 1.4331(18) .
S1 O1 1.4390(17) .
C2 F6 1.296(6) .
C2 F5 1.298(7) .
C2 F4 1.355(8) .
C2 S2 1.792(6) .
S2 O5 1.386(4) .
S2 O4 1.410(5) .
S2 O6 1.444(4) .
C2B F6B 1.291(9) .
C2B F5B 1.297(9) .
C2B F4B 1.356(12) .
C2B S2B 1.782(8) .
S2B O5B 1.387(7) .
S2B O4B 1.402(7) .
S2B O6B 1.437(8) .
C10 C12 1.371(4) 3_576
C10 C11 1.382(4) .
C10 H10 0.9500 .
C11 C12 1.366(4) .
C11 H11 0.9500 .
C12 C10 1.371(4) 3_576
C12 H12K 0.9500 .
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_4
N20 Mn1 N1 C20 125.6(8) . .
N4 Mn1 N1 C20 -143.54(14) . .
N2 Mn1 N1 C20 -30.18(13) . .
N3 Mn1 N1 C20 90.85(13) . .
N20 Mn1 N1 C30 6.1(9) . .
N4 Mn1 N1 C30 97.01(14) . .
N2 Mn1 N1 C30 -149.62(14) . .
N3 Mn1 N1 C30 -28.60(13) . .
N20 Mn1 N1 C40 -114.8(8) . .
N4 Mn1 N1 C40 -23.93(14) . .
N2 Mn1 N1 C40 89.43(15) . .
N3 Mn1 N1 C40 -149.54(15) . .
N20 Mn1 N2 C22 -164.40(14) . .
N4 Mn1 N2 C22 83.70(15) . .
N3 Mn1 N2 C22 -52.47(16) . .
N1 Mn1 N2 C22 13.58(14) . .
N20 Mn1 N2 C25 27.4(2) . .
N4 Mn1 N2 C25 -84.5(2) . .
N3 Mn1 N2 C25 139.3(2) . .
N1 Mn1 N2 C25 -154.6(2) . .
N20 Mn1 N3 C32 -160.14(14) . .
N4 Mn1 N3 C32 -47.24(16) . .
N2 Mn1 N3 C32 84.19(15) . .
N1 Mn1 N3 C32 17.14(14) . .
N20 Mn1 N3 C35 10.5(2) . .
N4 Mn1 N3 C35 123.42(19) . .
N2 Mn1 N3 C35 -105.1(2) . .
N1 Mn1 N3 C35 -172.2(2) . .
N20 Mn1 N4 C41 -175.30(16) . .
N2 Mn1 N4 C41 -60.95(17) . .
N3 Mn1 N4 C41 73.29(17) . .
N1 Mn1 N4 C41 9.54(16) . .
N20 Mn1 N4 C44 10.3(2) . .
N2 Mn1 N4 C44 124.7(2) . .
N3 Mn1 N4 C44 -101.1(2) . .
N1 Mn1 N4 C44 -164.8(2) . .
C30 N1 C20 C22 157.02(16) . .
C40 N1 C20 C22 -74.4(2) . .
Mn1 N1 C20 C22 41.24(18) . .
C25 N2 C22 C23 -0.4(2) . .
Mn1 N2 C22 C23 -172.63(15) . .
C25 N2 C22 C20 178.73(19) . .
Mn1 N2 C22 C20 6.5(2) . .
N1 C20 C22 N2 -35.3(3) . .
N1 C20 C22 C23 143.8(2) . .
N2 C22 C23 C24 0.4(3) . .
C20 C22 C23 C24 -178.6(2) . .
C22 C23 C24 C25 -0.2(3) . .
C22 N2 C25 C26 -176.4(2) . .
Mn1 N2 C25 C26 -7.6(4) . .
C22 N2 C25 C24 0.3(2) . .
Mn1 N2 C25 C24 169.10(18) . .
C23 C24 C25 C26 176.7(2) . .
C23 C24 C25 N2 0.0(3) . .
C50 N5 C26 C25 177.8(2) . .
N2 C25 C26 N5 -4.3(4) . .
C24 C25 C26 N5 179.6(2) . .
C20 N1 C30 C32 -78.7(2) . .
C40 N1 C30 C32 152.67(17) . .
Mn1 N1 C30 C32 35.26(19) . .
C35 N3 C32 C33 0.2(2) . .
Mn1 N3 C32 C33 173.62(14) . .
C35 N3 C32 C30 -175.62(18) . .
Mn1 N3 C32 C30 -2.2(2) . .
N1 C30 C32 N3 -24.4(3) . .
N1 C30 C32 C33 160.5(2) . .
N3 C32 C33 C34 -0.6(2) . .
C30 C32 C33 C34 174.8(2) . .
C32 C33 C34 C35 0.7(2) . .
C32 N3 C35 C36 -176.43(18) . .
Mn1 N3 C35 C36 12.3(3) . .
C32 N3 C35 C34 0.2(2) . .
Mn1 N3 C35 C34 -171.08(15) . .
C33 C34 C35 C36 175.4(2) . .
C33 C34 C35 N3 -0.6(2) . .
C60 N6 C36 C35 -176.7(2) . .
N3 C35 C36 N6 -178.7(2) . .
C34 C35 C36 N6 5.6(4) . .
C20 N1 C40 C41 147.74(19) . .
C30 N1 C40 C41 -83.7(2) . .
Mn1 N1 C40 C41 33.8(2) . .
C44 N4 C41 C42 0.1(3) . .
Mn1 N4 C41 C42 -175.95(15) . .
C44 N4 C41 C40 -176.5(2) . .
Mn1 N4 C41 C40 7.5(3) . .
N1 C40 C41 N4 -29.8(3) . .
N1 C40 C41 C42 154.3(2) . .
N4 C41 C42 C43 -0.3(3) . .
C40 C41 C42 C43 175.9(2) . .
C41 C42 C43 C44 0.3(3) . .
C41 N4 C44 C43 0.1(3) . .
Mn1 N4 C44 C43 174.90(17) . .
C41 N4 C44 C45 -179.3(2) . .
Mn1 N4 C44 C45 -4.5(3) . .
C42 C43 C44 N4 -0.3(3) . .
C42 C43 C44 C45 179.0(3) . .
C70 N7 C45 C44 174.7(2) . .
N4 C44 C45 N7 174.7(2) . .
C43 C44 C45 N7 -4.5(4) . .
C26 N5 C50 C51 117.1(3) . .
C26 N5 C50 C55 -120.2(3) . .
N5 C50 C51 C52 179.5(2) . .
C55 C50 C51 C52 57.7(3) . .
C50 C51 C52 C53 -57.0(4) . .
C51 C52 C53 C54 55.6(4) . .
C52 C53 C54 C55 -54.6(4) . .
N5 C50 C55 C54 -179.0(2) . .
C51 C50 C55 C54 -56.5(3) . .
C53 C54 C55 C50 54.8(4) . .
C36 N6 C60 C61 -126.7(2) . .
C36 N6 C60 C65 109.1(2) . .
N6 C60 C61 C62 179.97(18) . .
C65 C60 C61 C62 -56.2(3) . .
C60 C61 C62 C63 56.2(3) . .
C61 C62 C63 C64 -56.7(3) . .
C62 C63 C64 C65 57.4(3) . .
N6 C60 C65 C64 -179.38(18) . .
C61 C60 C65 C64 56.7(2) . .
C63 C64 C65 C60 -57.5(3) . .
C45 N7 C70 C71 -102.9(3) . .
C45 N7 C70 C75 133.0(2) . .
N7 C70 C71 C72 178.7(2) . .
C75 C70 C71 C72 -57.1(3) . .
C70 C71 C72 C73 56.6(4) . .
C71 C72 C73 C74 -56.0(4) . .
C72 C73 C74 C75 55.9(4) . .
N7 C70 C75 C74 -179.9(2) . .
C71 C70 C75 C74 56.4(3) . .
C73 C74 C75 C70 -55.7(3) . .
N4 Mn1 N20 C21 -80.3(4) . .
N2 Mn1 N20 C21 164.6(4) . .
N3 Mn1 N20 C21 43.5(4) . .
N1 Mn1 N20 C21 9.4(11) . .
Mn1 N20 C21 S22 165(100) . .
N30 Mn2 N8 C110 16.2(8) . .
N10 Mn2 N8 C110 -98.02(13) . .
N9 Mn2 N8 C110 152.34(13) . .
N11 Mn2 N8 C110 27.77(12) . .
N30 Mn2 N8 C90 -103.3(8) . .
N10 Mn2 N8 C90 142.40(14) . .
N9 Mn2 N8 C90 32.77(13) . .
N11 Mn2 N8 C90 -91.81(13) . .
N30 Mn2 N8 C100 137.5(7) . .
N10 Mn2 N8 C100 23.20(13) . .
N9 Mn2 N8 C100 -86.44(13) . .
N11 Mn2 N8 C100 148.99(14) . .
N30 Mn2 N9 C91 160.37(14) . .
N10 Mn2 N9 C91 -87.30(15) . .
N11 Mn2 N9 C91 49.16(16) . .
N8 Mn2 N9 C91 -16.09(14) . .
N30 Mn2 N9 C94 -30.9(2) . .
N10 Mn2 N9 C94 81.4(2) . .
N11 Mn2 N9 C94 -142.1(2) . .
N8 Mn2 N9 C94 152.6(2) . .
N30 Mn2 N10 C101 174.06(15) . .
N9 Mn2 N10 C101 60.74(16) . .
N11 Mn2 N10 C101 -75.18(16) . .
N8 Mn2 N10 C101 -10.56(15) . .
N30 Mn2 N10 C104 -7.0(2) . .
N9 Mn2 N10 C104 -120.3(2) . .
N11 Mn2 N10 C104 103.8(2) . .
N8 Mn2 N10 C104 168.4(2) . .
N30 Mn2 N11 C111 163.57(13) . .
N10 Mn2 N11 C111 49.30(15) . .
N9 Mn2 N11 C111 -80.88(14) . .
N8 Mn2 N11 C111 -15.44(13) . .
N30 Mn2 N11 C114 -10.8(2) . .
N10 Mn2 N11 C114 -125.10(18) . .
N9 Mn2 N11 C114 104.72(19) . .
N8 Mn2 N11 C114 170.2(2) . .
C110 N8 C90 C91 -158.97(17) . .
C100 N8 C90 C91 73.1(2) . .
Mn2 N8 C90 C91 -43.45(18) . .
C94 N9 C91 C92 0.7(2) . .
Mn2 N9 C91 C92 173.29(14) . .
C94 N9 C91 C90 -177.12(18) . .
Mn2 N9 C91 C90 -4.5(2) . .
N8 C90 C91 N9 35.3(3) . .
N8 C90 C91 C92 -142.2(2) . .
N9 C91 C92 C93 -0.7(3) . .
C90 C91 C92 C93 176.9(2) . .
C91 C92 C93 C94 0.3(3) . .
C91 N9 C94 C95 178.3(2) . .
Mn2 N9 C94 C95 9.0(3) . .
C91 N9 C94 C93 -0.5(2) . .
Mn2 N9 C94 C93 -169.76(16) . .
C92 C93 C94 N9 0.1(3) . .
C92 C93 C94 C95 -178.7(2) . .
C120 N12 C95 C94 -177.8(2) . .
N9 C94 C95 N12 5.6(3) . .
C93 C94 C95 N12 -175.8(2) . .
C110 N8 C100 C101 86.1(2) . .
C90 N8 C100 C101 -145.72(18) . .
Mn2 N8 C100 C101 -31.6(2) . .
C104 N10 C101 C102 0.4(2) . .
Mn2 N10 C101 C102 179.66(15) . .
C104 N10 C101 C100 175.92(19) . .
Mn2 N10 C101 C100 -4.8(3) . .
N8 C100 C101 N10 26.2(3) . .
N8 C100 C101 C102 -159.2(2) . .
N10 C101 C102 C103 -0.2(3) . .
C100 C101 C102 C103 -175.2(2) . .
C101 C102 C103 C104 -0.1(3) . .
C101 N10 C104 C105 179.3(2) . .
Mn2 N10 C104 C105 0.3(3) . .
C101 N10 C104 C103 -0.4(2) . .
Mn2 N10 C104 C103 -179.48(17) . .
C102 C103 C104 N10 0.3(3) . .
C102 C103 C104 C105 -179.4(2) . .
C130 N13 C105 C104 -174.8(2) . .
N10 C104 C105 N13 -176.2(2) . .
C103 C104 C105 N13 3.5(5) . .
C90 N8 C110 C111 78.5(2) . .
C100 N8 C110 C111 -153.78(17) . .
Mn2 N8 C110 C111 -35.34(18) . .
C114 N11 C111 C112 -0.4(2) . .
Mn2 N11 C111 C112 -176.58(14) . .
C114 N11 C111 C110 176.04(17) . .
Mn2 N11 C111 C110 -0.1(2) . .
N8 C110 C111 N11 26.0(2) . .
N8 C110 C111 C112 -158.2(2) . .
N11 C111 C112 C113 0.9(3) . .
C110 C111 C112 C113 -175.2(2) . .
C111 C112 C113 C114 -1.0(3) . .
C111 N11 C114 C115 176.56(18) . .
Mn2 N11 C114 C115 -8.7(3) . .
C111 N11 C114 C113 -0.3(2) . .
Mn2 N11 C114 C113 174.45(15) . .
C112 C113 C114 C115 -175.6(2) . .
C112 C113 C114 N11 0.8(2) . .
C140 N14 C115 C114 176.9(2) . .
N11 C114 C115 N14 178.6(2) . .
C113 C114 C115 N14 -5.3(4) . .
C95 N12 C120 C125 -118.6(2) . .
C95 N12 C120 C121 118.7(2) . .
N12 C120 C121 C122 176.81(17) . .
C125 C120 C121 C122 54.8(2) . .
C120 C121 C122 C123 -56.0(2) . .
C121 C122 C123 C124 57.0(2) . .
C122 C123 C124 C125 -57.1(3) . .
C123 C124 C125 C120 56.3(2) . .
N12 C120 C125 C124 -176.52(17) . .
C121 C120 C125 C124 -55.0(2) . .
C105 N13 C130 C135 114.8(3) . .
C105 N13 C130 C131 -121.3(3) . .
N13 C130 C131 C132 179.7(2) . .
C135 C130 C131 C132 -56.2(3) . .
C130 C131 C132 C133 54.8(3) . .
C131 C132 C133 C134 -54.1(4) . .
C132 C133 C134 C135 54.4(4) . .
N13 C130 C135 C134 -177.2(2) . .
C131 C130 C135 C134 57.9(3) . .
C133 C134 C135 C130 -56.4(3) . .
C115 N14 C140 C145 102.1(2) . .
C115 N14 C140 C141 -134.3(2) . .
N14 C140 C141 C142 -178.50(18) . .
C145 C140 C141 C142 -55.0(2) . .
C140 C141 C142 C143 54.1(3) . .
C141 C142 C143 C144 -55.0(3) . .
C142 C143 C144 C145 56.9(3) . .
N14 C140 C145 C144 179.28(19) . .
C141 C140 C145 C144 56.7(3) . .
C143 C144 C145 C140 -57.7(3) . .
N10 Mn2 N30 C31 70.1(4) . .
N9 Mn2 N30 C31 -178.1(4) . .
N11 Mn2 N30 C31 -54.3(4) . .
N8 Mn2 N30 C31 -43.0(10) . .
Mn2 N30 C31 S32 -141(8) . .
F3 C1 S1 O2 -176.9(2) . .
F2 C1 S1 O2 60.2(2) . .
F1 C1 S1 O2 -56.9(2) . .
F3 C1 S1 O3 62.3(2) . .
F2 C1 S1 O3 -60.5(2) . .
F1 C1 S1 O3 -177.63(17) . .
F3 C1 S1 O1 -57.1(2) . .
F2 C1 S1 O1 -179.94(19) . .
F1 C1 S1 O1 62.95(19) . .
F6 C2 S2 O5 176.6(5) . .
F5 C2 S2 O5 51.3(6) . .
F4 C2 S2 O5 -65.1(5) . .
F6 C2 S2 O4 -57.4(6) . .
F5 C2 S2 O4 177.2(5) . .
F4 C2 S2 O4 60.8(5) . .
F6 C2 S2 O6 58.6(6) . .
F5 C2 S2 O6 -66.7(6) . .
F4 C2 S2 O6 176.9(4) . .
F6B C2B S2B O5B 179.0(9) . .
F5B C2B S2B O5B 52.2(11) . .
F4B C2B S2B O5B -64.7(10) . .
F6B C2B S2B O4B -54.6(11) . .
F5B C2B S2B O4B 178.6(9) . .
F4B C2B S2B O4B 61.7(10) . .
F6B C2B S2B O6B 63.1(10) . .
F5B C2B S2B O6B -63.7(10) . .
F4B C2B S2B O6B 179.4(9) . .
C12 C10 C11 C12 -0.1(5) 3_576 .
C10 C11 C12 C10 0.1(5) . 3_576
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 0.236 0.259 0.506 173 34 ' '
2 0.236 0.241 1.006 173 34 ' '
3 0.764 0.741 0.494 173 34 ' '
4 0.764 0.759 0.994 173 34 ' '
