#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310451.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_4310451
loop_
_publ_author_name
'Kenji Matsuda'
'Kohsuke Takayama'
'Masahiro Irie'
_publ_contact_author
;Dr. Kenji Matsuda
Department of Chemistry and Biochemistry
Graduate School of Engineering, Kyushu University
Hakozaki 6-10-1, Higashi-ku, Fukuoka, Japan
;
_publ_section_title
;
 Photochromism of Metal Complexes Composed of Diarylethene Ligands and
 Zn(II), Mn(II), and Cu(II) Hexafluoroacetylacetonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              482
_journal_page_last               489
_journal_paper_doi               10.1021/ic035020r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C35 H18 F18 Mn N2 O4 S2'
_chemical_formula_weight         991.57
_chemical_name_systematic
; 
1,2-bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
bis(hexafluoroacetylacetonato)manganese(II) complex
;
_chemical_temperature_decomposition 200
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0680(10)
_cell_angle_beta                 92.0120(10)
_cell_angle_gamma                112.1240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0408(7)
_cell_length_b                   11.6439(8)
_cell_length_c                   17.7049(13)
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.15
_cell_volume                     1916.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16312
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0.09
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.848246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+2.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6917
_reflns_number_total             8169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035020rsi20030830_014130_1.cif
_cod_data_source_block           1aMn(hfac)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'200(decomp.)'. The value '200(decomp.)' was changed to '200'.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4310451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.4756(2) 0.8758(2) 1.10677(12) 0.0213(4) Uani 1 1 d . . .
C2 C 0.4976(2) 0.7887(2) 1.06147(12) 0.0214(4) Uani 1 1 d . . .
C3 C 0.4025(2) 0.7556(2) 0.99642(12) 0.0227(4) Uani 1 1 d . . .
H3 H 0.4041 0.6986 0.9600 0.027 Uiso 1 1 calc R . .
C4 C 0.3090(2) 0.8154(2) 0.99253(12) 0.0210(4) Uani 1 1 d . . .
C5 C 0.6114(2) 0.7394(2) 1.07443(12) 0.0219(4) Uani 1 1 d . A .
C6 C 0.6953(2) 0.7252(2) 1.00842(13) 0.0238(5) Uani 1 1 d . . .
C7A C 0.7919(5) 0.6556(5) 1.0435(3) 0.0215(9) Uiso 0.489(3) 1 d P A 1
F3A F 0.9224(4) 0.6930(3) 1.01473(18) 0.0280(7) Uiso 0.489(3) 1 d P A 1
F4A F 0.7268(3) 0.5303(3) 1.03066(16) 0.0299(7) Uiso 0.489(3) 1 d P A 1
C8A C 0.7862(9) 0.6680(7) 1.1188(5) 0.028(2) Uiso 0.489(3) 1 d P A 1
F5A F 0.9110(3) 0.7853(3) 1.14896(17) 0.0300(7) Uiso 0.489(3) 1 d P A 1
F6A F 0.8087(3) 0.5878(3) 1.16873(16) 0.0282(7) Uiso 0.489(3) 1 d P A 1
C7B C 0.8348(5) 0.7231(4) 1.0417(2) 0.0219(9) Uiso 0.511(3) 1 d P A 2
F3B F 0.9371(3) 0.8381(2) 1.04755(15) 0.0294(7) Uiso 0.511(3) 1 d P A 2
F4B F 0.8849(3) 0.6505(3) 1.00076(17) 0.0265(7) Uiso 0.511(3) 1 d P A 2
C8B C 0.7961(7) 0.6837(6) 1.1298(4) 0.0146(17) Uiso 0.511(3) 1 d P A 2
F5B F 0.9024(3) 0.7187(3) 1.17133(18) 0.0382(8) Uiso 0.511(3) 1 d P A 2
F6B F 0.7502(3) 0.5478(3) 1.12028(18) 0.0374(8) Uiso 0.511(3) 1 d P A 2
C9 C 0.6602(2) 0.7048(2) 1.13892(12) 0.0210(4) Uani 1 1 d . . .
C10 C 0.4599(2) 0.62850(19) 1.23064(12) 0.0209(4) Uani 1 1 d . . .
C11 C 0.6031(2) 0.6898(2) 1.21504(12) 0.0205(4) Uani 1 1 d . A .
C12 C 0.6926(2) 0.7327(2) 1.28152(12) 0.0216(4) Uani 1 1 d . . .
H12 H 0.7917 0.7749 1.2806 0.026 Uiso 1 1 calc R A .
C13 C 0.6192(2) 0.70617(19) 1.34654(12) 0.0200(4) Uani 1 1 d . A .
C14 C 0.5523(3) 0.9368(2) 1.17892(13) 0.0243(5) Uani 1 1 d . . .
H14A H 0.5000 0.8929 1.2211 0.036 Uiso 1 1 calc R . .
H14B H 0.5585 1.0211 1.1807 0.036 Uiso 1 1 calc R . .
H14C H 0.6474 0.9356 1.1811 0.036 Uiso 1 1 calc R . .
C15 C 0.3326(3) 0.5664(2) 1.17817(13) 0.0269(5) Uani 1 1 d . A .
H15A H 0.2857 0.6228 1.1668 0.040 Uiso 1 1 calc R . .
H15B H 0.2665 0.4942 1.2018 0.040 Uiso 1 1 calc R . .
H15C H 0.3639 0.5423 1.1323 0.040 Uiso 1 1 calc R . .
C16 C 0.2020(2) 0.8042(2) 0.93154(12) 0.0205(4) Uani 1 1 d . . .
C17 C 0.1463(2) 0.8956(2) 0.91610(13) 0.0229(4) Uani 1 1 d . . .
H17 H 0.1696 0.9644 0.9480 0.027 Uiso 1 1 calc R . .
C18 C 0.0562(2) 0.8827(2) 0.85304(13) 0.0242(5) Uani 1 1 d . . .
H18 H 0.0207 0.9447 0.8436 0.029 Uiso 1 1 calc R . .
C19 C 0.0647(2) 0.6946(2) 0.82210(13) 0.0231(4) Uani 1 1 d . . .
H19 H 0.0355 0.6246 0.7908 0.028 Uiso 1 1 calc R . .
C20 C 0.1543(2) 0.6999(2) 0.88388(13) 0.0228(4) Uani 1 1 d . . .
H20 H 0.1829 0.6340 0.8938 0.027 Uiso 1 1 calc R . .
C21 C 0.6782(2) 0.73118(19) 1.42409(12) 0.0200(4) Uani 1 1 d . . .
C22 C 0.6027(2) 0.6662(2) 1.48551(13) 0.0252(5) Uani 1 1 d . A .
H22 H 0.5089 0.6091 1.4783 0.030 Uiso 1 1 calc R . .
C23 C 0.6681(3) 0.6871(2) 1.55700(13) 0.0258(5) Uani 1 1 d . . .
H23 H 0.6163 0.6418 1.5968 0.031 Uiso 1 1 calc R A .
C24 C 0.8729(2) 0.8340(2) 1.51324(13) 0.0236(5) Uani 1 1 d . . .
H24 H 0.9655 0.8923 1.5224 0.028 Uiso 1 1 calc R A .
C25 C 0.8162(2) 0.8190(2) 1.44000(13) 0.0232(5) Uani 1 1 d . A .
H25 H 0.8695 0.8672 1.4016 0.028 Uiso 1 1 calc R . .
C26 C 0.0370(3) 0.6052(2) 0.62185(13) 0.0244(5) Uani 1 1 d . . .
C27 C 0.1563(3) 0.6965(2) 0.59139(14) 0.0273(5) Uani 1 1 d . . .
H27 H 0.2163 0.6723 0.5619 0.033 Uiso 1 1 calc R . .
C28 C 0.1891(2) 0.8228(2) 0.60333(13) 0.0238(5) Uani 1 1 d . . .
C29 C 0.0214(3) 0.4698(2) 0.61138(15) 0.0316(5) Uani 1 1 d . . .
C30 C 0.3242(3) 0.9147(2) 0.56705(16) 0.0324(5) Uani 1 1 d . . .
C31 C -0.3801(2) 0.7758(2) 0.73228(12) 0.0224(4) Uani 1 1 d . . .
C32 C -0.3511(2) 0.8995(2) 0.71536(13) 0.0250(5) Uani 1 1 d . . .
H32 H -0.4270 0.9267 0.7120 0.030 Uiso 1 1 calc R . .
C33 C -0.2116(2) 0.9844(2) 0.70324(12) 0.0220(4) Uani 1 1 d . . .
C34 C -0.5360(3) 0.6931(2) 0.74951(14) 0.0280(5) Uani 1 1 d . . .
C35 C -0.1942(2) 1.1195(2) 0.68820(15) 0.0272(5) Uani 1 1 d . . .
F1 F 0.7497(3) 0.82769(17) 0.96856(14) 0.0854(9) Uani 1 1 d . A .
F2 F 0.61750(18) 0.63743(18) 0.95923(10) 0.0548(5) Uani 1 1 d . A .
F7 F 0.0600(2) 0.42993(14) 0.67652(10) 0.0494(4) Uani 1 1 d . . .
F8 F -0.11417(17) 0.39656(13) 0.59392(9) 0.0374(4) Uani 1 1 d . . .
F9 F 0.10232(19) 0.45242(15) 0.55764(11) 0.0481(4) Uani 1 1 d . . .
F10 F 0.41486(18) 0.86272(16) 0.54561(12) 0.0547(5) Uani 1 1 d . . .
F11 F 0.39644(16) 1.00807(14) 0.61423(10) 0.0425(4) Uani 1 1 d . . .
F12 F 0.28575(18) 0.96359(15) 0.50536(9) 0.0429(4) Uani 1 1 d . . .
F13 F -0.54161(17) 0.64240(17) 0.81726(9) 0.0477(4) Uani 1 1 d . . .
F14 F -0.58872(15) 0.59982(13) 0.69946(9) 0.0369(3) Uani 1 1 d . . .
F15 F -0.62590(15) 0.75357(14) 0.74782(10) 0.0408(4) Uani 1 1 d . . .
F16 F -0.1628(3) 1.18489(16) 0.75171(11) 0.0650(6) Uani 1 1 d . . .
F17 F -0.31159(17) 1.13048(14) 0.65847(11) 0.0449(4) Uani 1 1 d . . .
F18 F -0.0913(2) 1.17124(16) 0.64063(14) 0.0655(6) Uani 1 1 d . . .
Mn1 Mn -0.08542(3) 0.78665(3) 0.688818(18) 0.01950(9) Uani 1 1 d . . .
N1 N 0.0170(2) 0.78545(17) 0.80457(11) 0.0222(4) Uani 1 1 d . . .
N2 N 0.8022(2) 0.76927(17) 1.57218(10) 0.0220(4) Uani 1 1 d . . .
O1 O -0.05921(17) 0.61715(14) 0.66056(9) 0.0249(3) Uani 1 1 d . . .
O2 O 0.12121(16) 0.87468(14) 0.63896(9) 0.0232(3) Uani 1 1 d . . .
O3 O -0.29575(16) 0.71919(14) 0.73547(9) 0.0223(3) Uani 1 1 d . . .
O4 O -0.09613(16) 0.96696(14) 0.70470(9) 0.0230(3) Uani 1 1 d . . .
S1 S 0.33919(6) 0.91628(5) 1.06890(3) 0.02213(12) Uani 1 1 d . . .
S2 S 0.43717(6) 0.62559(5) 1.32661(3) 0.02162(12) Uani 1 1 d . A .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
C2 C1 C14 130.0(2) . . ?
C2 C1 S1 110.70(17) . . ?
C14 C1 S1 119.34(16) . . ?
C1 C2 C3 112.5(2) . . ?
C1 C2 C5 125.1(2) . . ?
C3 C2 C5 122.4(2) . . ?
C4 C3 C2 113.8(2) . . ?
C3 C4 C16 126.6(2) . . ?
C3 C4 S1 110.34(17) . . ?
C16 C4 S1 123.01(16) . . ?
C9 C5 C2 130.4(2) . . ?
C9 C5 C6 110.44(19) . . ?
C2 C5 C6 119.17(19) . . ?
F1 C6 F2 105.6(2) . . ?
F1 C6 C5 113.22(19) . . ?
F2 C6 C5 113.44(19) . . ?
F1 C6 C7B 98.1(3) . . ?
F2 C6 C7B 119.6(3) . . ?
C5 C6 C7B 106.1(2) . . ?
F1 C6 C7A 122.5(3) . . ?
F2 C6 C7A 97.8(2) . . ?
C5 C6 C7A 103.6(2) . . ?
C7B C6 C7A 27.5(2) . . ?
F3A C7A C8A 117.0(5) . . ?
F3A C7A F4A 107.5(4) . . ?
C8A C7A F4A 103.8(5) . . ?
F3A C7A C6 113.0(4) . . ?
C8A C7A C6 104.7(4) . . ?
F4A C7A C6 110.5(3) . . ?
C7A C8A F6A 122.8(6) . . ?
C7A C8A C9 111.2(6) . . ?
F6A C8A C9 113.0(6) . . ?
C7A C8A F5A 110.8(6) . . ?
F6A C8A F5A 96.5(5) . . ?
C9 C8A F5A 98.6(5) . . ?
F3B C7B F4B 108.9(4) . . ?
F3B C7B C6 111.4(3) . . ?
F4B C7B C6 112.3(3) . . ?
F3B C7B C8B 104.0(4) . . ?
F4B C7B C8B 117.0(4) . . ?
C6 C7B C8B 102.9(3) . . ?
F5B C8B F6B 107.4(5) . . ?
F5B C8B C9 127.6(6) . . ?
F6B C8B C9 104.8(4) . . ?
F5B C8B C7B 111.9(5) . . ?
F6B C8B C7B 98.4(4) . . ?
C9 C8B C7B 102.9(4) . . ?
C5 C9 C11 130.1(2) . . ?
C5 C9 C8B 113.0(3) . . ?
C11 C9 C8B 116.8(3) . . ?
C5 C9 C8A 107.2(4) . . ?
C11 C9 C8A 122.4(3) . . ?
C8B C9 C8A 9.7(4) . . ?
C11 C10 C15 130.0(2) . . ?
C11 C10 S2 110.48(16) . . ?
C15 C10 S2 119.55(17) . . ?
C10 C11 C12 112.7(2) . . ?
C10 C11 C9 124.4(2) . . ?
C12 C11 C9 122.8(2) . . ?
C13 C12 C11 113.6(2) . . ?
C12 C13 C21 127.7(2) . . ?
C12 C13 S2 110.42(17) . . ?
C21 C13 S2 121.77(16) . . ?
C20 C16 C17 116.7(2) . . ?
C20 C16 C4 119.83(19) . . ?
C17 C16 C4 123.4(2) . . ?
C18 C17 C16 119.5(2) . . ?
N1 C18 C17 123.6(2) . . ?
N1 C19 C20 123.5(2) . . ?
C19 C20 C16 119.9(2) . . ?
C25 C21 C22 116.7(2) . . ?
C25 C21 C13 121.0(2) . . ?
C22 C21 C13 122.3(2) . . ?
C23 C22 C21 119.8(2) . . ?
N2 C23 C22 123.7(2) . . ?
N2 C24 C25 123.9(2) . . ?
C24 C25 C21 119.6(2) . . ?
O1 C26 C27 129.1(2) . . ?
O1 C26 C29 113.4(2) . . ?
C27 C26 C29 117.4(2) . . ?
C26 C27 C28 122.6(2) . . ?
O2 C28 C27 128.9(2) . . ?
O2 C28 C30 113.4(2) . . ?
C27 C28 C30 117.7(2) . . ?
F8 C29 F9 107.0(2) . . ?
F8 C29 F7 107.7(2) . . ?
F9 C29 F7 107.5(2) . . ?
F8 C29 C26 111.4(2) . . ?
F9 C29 C26 114.1(2) . . ?
F7 C29 C26 109.0(2) . . ?
F11 C30 F10 107.7(2) . . ?
F11 C30 F12 107.3(2) . . ?
F10 C30 F12 107.4(2) . . ?
F11 C30 C28 111.2(2) . . ?
F10 C30 C28 113.4(2) . . ?
F12 C30 C28 109.7(2) . . ?
O3 C31 C32 129.0(2) . . ?
O3 C31 C34 113.20(19) . . ?
C32 C31 C34 117.8(2) . . ?
C31 C32 C33 122.4(2) . . ?
O4 C33 C32 128.9(2) . . ?
O4 C33 C35 114.15(19) . . ?
C32 C33 C35 116.93(19) . . ?
F13 C34 F14 106.7(2) . . ?
F13 C34 F15 108.0(2) . . ?
F14 C34 F15 106.9(2) . . ?
F13 C34 C31 110.7(2) . . ?
F14 C34 C31 110.81(19) . . ?
F15 C34 C31 113.5(2) . . ?
F18 C35 F16 108.9(2) . . ?
F18 C35 F17 106.5(2) . . ?
F16 C35 F17 106.3(2) . . ?
F18 C35 C33 110.71(19) . . ?
F16 C35 C33 110.5(2) . . ?
F17 C35 C33 113.69(19) . . ?
O1 Mn1 O3 101.91(6) . . ?
O1 Mn1 O2 84.45(6) . . ?
O3 Mn1 O2 173.04(6) . . ?
O1 Mn1 O4 172.68(6) . . ?
O3 Mn1 O4 84.19(6) . . ?
O2 Mn1 O4 89.27(6) . . ?
O1 Mn1 N1 89.49(6) . . ?
O3 Mn1 N1 90.60(6) . . ?
O2 Mn1 N1 92.29(6) . . ?
O4 Mn1 N1 94.52(6) . . ?
O1 Mn1 N2 86.38(6) . 1_454 ?
O3 Mn1 N2 87.44(6) . 1_454 ?
O2 Mn1 N2 90.17(6) . 1_454 ?
O4 Mn1 N2 89.90(6) . 1_454 ?
N1 Mn1 N2 174.97(7) . 1_454 ?
C18 N1 C19 116.49(19) . . ?
C18 N1 Mn1 122.77(14) . . ?
C19 N1 Mn1 119.73(15) . . ?
C23 N2 C24 116.35(19) . . ?
C23 N2 Mn1 122.42(15) . 1_656 ?
C24 N2 Mn1 120.98(15) . 1_656 ?
C26 O1 Mn1 127.18(15) . . ?
C28 O2 Mn1 127.03(15) . . ?
C31 O3 Mn1 124.20(14) . . ?
C33 O4 Mn1 123.26(14) . . ?
C1 S1 C4 92.73(11) . . ?
C10 S2 C13 92.81(11) . . ?
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
C1 C2 1.378(3) . ?
C1 C14 1.499(3) . ?
C1 S1 1.724(2) . ?
C2 C3 1.425(3) . ?
C2 C5 1.470(3) . ?
C3 C4 1.363(3) . ?
C4 C16 1.466(3) . ?
C4 S1 1.732(2) . ?
C5 C9 1.348(3) . ?
C5 C6 1.509(3) . ?
C6 F1 1.326(3) . ?
C6 F2 1.328(3) . ?
C6 C7B 1.510(5) . ?
C6 C7A 1.593(5) . ?
C7A F3A 1.335(6) . ?
C7A C8A 1.346(9) . ?
C7A F4A 1.370(6) . ?
C8A F6A 1.361(8) . ?
C8A C9 1.534(8) . ?
C8A F5A 1.544(9) . ?
C7B F3B 1.347(6) . ?
C7B F4B 1.355(5) . ?
C7B C8B 1.645(8) . ?
C8B F5B 1.209(7) . ?
C8B F6B 1.480(7) . ?
C8B C9 1.489(6) . ?
C9 C11 1.468(3) . ?
C10 C11 1.381(3) . ?
C10 C15 1.496(3) . ?
C10 S2 1.721(2) . ?
C11 C12 1.424(3) . ?
C12 C13 1.361(3) . ?
C13 C21 1.460(3) . ?
C13 S2 1.734(2) . ?
C16 C20 1.395(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.383(3) . ?
C18 N1 1.346(3) . ?
C19 N1 1.348(3) . ?
C19 C20 1.378(3) . ?
C21 C25 1.397(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.383(3) . ?
C23 N2 1.343(3) . ?
C24 N2 1.346(3) . ?
C24 C25 1.382(3) . ?
C26 O1 1.253(3) . ?
C26 C27 1.394(3) . ?
C26 C29 1.535(3) . ?
C27 C28 1.394(3) . ?
C28 O2 1.252(3) . ?
C28 C30 1.538(3) . ?
C29 F8 1.331(3) . ?
C29 F9 1.335(3) . ?
C29 F7 1.342(3) . ?
C30 F11 1.330(3) . ?
C30 F10 1.333(3) . ?
C30 F12 1.343(3) . ?
C31 O3 1.254(3) . ?
C31 C32 1.392(3) . ?
C31 C34 1.539(3) . ?
C32 C33 1.401(3) . ?
C33 O4 1.250(3) . ?
C33 C35 1.540(3) . ?
C34 F13 1.331(3) . ?
C34 F14 1.333(3) . ?
C34 F15 1.337(3) . ?
C35 F18 1.317(3) . ?
C35 F16 1.318(3) . ?
C35 F17 1.324(3) . ?
Mn1 O1 2.1478(16) . ?
Mn1 O3 2.1526(15) . ?
Mn1 O2 2.1595(16) . ?
Mn1 O4 2.1608(15) . ?
Mn1 N1 2.2630(19) . ?
Mn1 N2 2.2898(19) 1_454 ?
N2 Mn1 2.2898(19) 1_656 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 -178.9(2) . . . . ?
S1 C1 C2 C3 -0.2(2) . . . . ?
C14 C1 C2 C5 -2.6(4) . . . . ?
S1 C1 C2 C5 176.07(18) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C5 C2 C3 C4 -177.0(2) . . . . ?
C2 C3 C4 C16 177.8(2) . . . . ?
C2 C3 C4 S1 1.0(3) . . . . ?
C1 C2 C5 C9 41.8(4) . . . . ?
C3 C2 C5 C9 -142.3(3) . . . . ?
C1 C2 C5 C6 -136.4(2) . . . . ?
C3 C2 C5 C6 39.6(3) . . . . ?
C9 C5 C6 F1 -126.8(3) . . . . ?
C2 C5 C6 F1 51.7(3) . . . . ?
C9 C5 C6 F2 112.9(2) . . . . ?
C2 C5 C6 F2 -68.6(3) . . . . ?
C9 C5 C6 C7B -20.3(3) . . . . ?
C2 C5 C6 C7B 158.2(3) . . . . ?
C9 C5 C6 C7A 8.0(3) . . . . ?
C2 C5 C6 C7A -173.5(3) . . . . ?
F1 C6 C7A F3A -14.5(5) . . . . ?
F2 C6 C7A F3A 99.7(4) . . . . ?
C5 C6 C7A F3A -143.8(3) . . . . ?
C7B C6 C7A F3A -45.0(5) . . . . ?
F1 C6 C7A C8A 113.9(5) . . . . ?
F2 C6 C7A C8A -132.0(5) . . . . ?
C5 C6 C7A C8A -15.5(5) . . . . ?
C7B C6 C7A C8A 83.4(6) . . . . ?
F1 C6 C7A F4A -135.0(3) . . . . ?
F2 C6 C7A F4A -20.9(4) . . . . ?
C5 C6 C7A F4A 95.7(3) . . . . ?
C7B C6 C7A F4A -165.5(7) . . . . ?
F3A C7A C8A F6A -78.5(8) . . . . ?
F4A C7A C8A F6A 39.7(8) . . . . ?
C6 C7A C8A F6A 155.6(6) . . . . ?
F3A C7A C8A C9 143.1(5) . . . . ?
F4A C7A C8A C9 -98.7(5) . . . . ?
C6 C7A C8A C9 17.1(7) . . . . ?
F3A C7A C8A F5A 34.5(7) . . . . ?
F4A C7A C8A F5A 152.7(4) . . . . ?
C6 C7A C8A F5A -91.4(5) . . . . ?
F1 C6 C7B F3B 27.2(4) . . . . ?
F2 C6 C7B F3B 140.3(3) . . . . ?
C5 C6 C7B F3B -89.9(3) . . . . ?
C7A C6 C7B F3B -178.5(7) . . . . ?
F1 C6 C7B F4B -95.3(4) . . . . ?
F2 C6 C7B F4B 17.9(5) . . . . ?
C5 C6 C7B F4B 147.6(3) . . . . ?
C7A C6 C7B F4B 59.1(5) . . . . ?
F1 C6 C7B C8B 138.0(3) . . . . ?
F2 C6 C7B C8B -108.8(4) . . . . ?
C5 C6 C7B C8B 20.9(4) . . . . ?
C7A C6 C7B C8B -67.6(5) . . . . ?
F3B C7B C8B F5B -39.2(6) . . . . ?
F4B C7B C8B F5B 80.9(6) . . . . ?
C6 C7B C8B F5B -155.5(4) . . . . ?
F3B C7B C8B F6B -151.8(4) . . . . ?
F4B C7B C8B F6B -31.7(5) . . . . ?
C6 C7B C8B F6B 91.9(4) . . . . ?
F3B C7B C8B C9 100.8(4) . . . . ?
F4B C7B C8B C9 -139.1(4) . . . . ?
C6 C7B C8B C9 -15.5(5) . . . . ?
C2 C5 C9 C11 9.1(4) . . . . ?
C6 C5 C9 C11 -172.6(2) . . . . ?
C2 C5 C9 C8B -168.5(4) . . . . ?
C6 C5 C9 C8B 9.8(4) . . . . ?
C2 C5 C9 C8A -176.7(4) . . . . ?
C6 C5 C9 C8A 1.6(4) . . . . ?
F5B C8B C9 C5 135.0(6) . . . . ?
F6B C8B C9 C5 -98.6(4) . . . . ?
C7B C8B C9 C5 3.9(5) . . . . ?
F5B C8B C9 C11 -42.9(7) . . . . ?
F6B C8B C9 C11 83.5(4) . . . . ?
C7B C8B C9 C11 -174.1(3) . . . . ?
F5B C8B C9 C8A -170(4) . . . . ?
F6B C8B C9 C8A -44(3) . . . . ?
C7B C8B C9 C8A 59(3) . . . . ?
C7A C8A C9 C5 -12.8(7) . . . . ?
F6A C8A C9 C5 -155.6(5) . . . . ?
F5A C8A C9 C5 103.5(4) . . . . ?
C7A C8A C9 C11 161.9(4) . . . . ?
F6A C8A C9 C11 19.1(7) . . . . ?
F5A C8A C9 C11 -81.8(5) . . . . ?
C7A C8A C9 C8B -141(3) . . . . ?
F6A C8A C9 C8B 76(3) . . . . ?
F5A C8A C9 C8B -25(3) . . . . ?
C15 C10 C11 C12 -177.9(2) . . . . ?
S2 C10 C11 C12 0.5(2) . . . . ?
C15 C10 C11 C9 -0.7(4) . . . . ?
S2 C10 C11 C9 177.67(17) . . . . ?
C5 C9 C11 C10 46.2(4) . . . . ?
C8B C9 C11 C10 -136.3(4) . . . . ?
C8A C9 C11 C10 -127.2(4) . . . . ?
C5 C9 C11 C12 -136.9(3) . . . . ?
C8B C9 C11 C12 40.6(4) . . . . ?
C8A C9 C11 C12 49.7(5) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C9 C11 C12 C13 -178.0(2) . . . . ?
C11 C12 C13 C21 176.7(2) . . . . ?
C11 C12 C13 S2 0.7(2) . . . . ?
C3 C4 C16 C20 21.6(3) . . . . ?
S1 C4 C16 C20 -162.04(17) . . . . ?
C3 C4 C16 C17 -156.4(2) . . . . ?
S1 C4 C16 C17 20.0(3) . . . . ?
C20 C16 C17 C18 -4.2(3) . . . . ?
C4 C16 C17 C18 173.8(2) . . . . ?
C16 C17 C18 N1 0.4(3) . . . . ?
N1 C19 C20 C16 -0.9(3) . . . . ?
C17 C16 C20 C19 4.4(3) . . . . ?
C4 C16 C20 C19 -173.6(2) . . . . ?
C12 C13 C21 C25 19.3(3) . . . . ?
S2 C13 C21 C25 -165.08(17) . . . . ?
C12 C13 C21 C22 -158.4(2) . . . . ?
S2 C13 C21 C22 17.3(3) . . . . ?
C25 C21 C22 C23 -2.6(3) . . . . ?
C13 C21 C22 C23 175.1(2) . . . . ?
C21 C22 C23 N2 1.0(4) . . . . ?
N2 C24 C25 C21 -0.8(3) . . . . ?
C22 C21 C25 C24 2.5(3) . . . . ?
C13 C21 C25 C24 -175.2(2) . . . . ?
O1 C26 C27 C28 2.6(4) . . . . ?
C29 C26 C27 C28 -173.8(2) . . . . ?
C26 C27 C28 O2 -2.1(4) . . . . ?
C26 C27 C28 C30 179.7(2) . . . . ?
O1 C26 C29 F8 44.9(3) . . . . ?
C27 C26 C29 F8 -138.1(2) . . . . ?
O1 C26 C29 F9 166.2(2) . . . . ?
C27 C26 C29 F9 -16.9(3) . . . . ?
O1 C26 C29 F7 -73.7(3) . . . . ?
C27 C26 C29 F7 103.2(3) . . . . ?
O2 C28 C30 F11 42.8(3) . . . . ?
C27 C28 C30 F11 -138.7(2) . . . . ?
O2 C28 C30 F10 164.3(2) . . . . ?
C27 C28 C30 F10 -17.2(3) . . . . ?
O2 C28 C30 F12 -75.7(3) . . . . ?
C27 C28 C30 F12 102.8(2) . . . . ?
O3 C31 C32 C33 -4.2(4) . . . . ?
C34 C31 C32 C33 176.1(2) . . . . ?
C31 C32 C33 O4 0.4(4) . . . . ?
C31 C32 C33 C35 -177.6(2) . . . . ?
O3 C31 C34 F13 57.0(3) . . . . ?
C32 C31 C34 F13 -123.2(2) . . . . ?
O3 C31 C34 F14 -61.1(3) . . . . ?
C32 C31 C34 F14 118.6(2) . . . . ?
O3 C31 C34 F15 178.6(2) . . . . ?
C32 C31 C34 F15 -1.7(3) . . . . ?
O4 C33 C35 F18 35.7(3) . . . . ?
C32 C33 C35 F18 -146.0(2) . . . . ?
O4 C33 C35 F16 -85.0(3) . . . . ?
C32 C33 C35 F16 93.3(3) . . . . ?
O4 C33 C35 F17 155.5(2) . . . . ?
C32 C33 C35 F17 -26.2(3) . . . . ?
C17 C18 N1 C19 3.2(3) . . . . ?
C17 C18 N1 Mn1 -165.19(17) . . . . ?
C20 C19 N1 C18 -2.9(3) . . . . ?
C20 C19 N1 Mn1 165.83(17) . . . . ?
O1 Mn1 N1 C18 169.84(17) . . . . ?
O3 Mn1 N1 C18 -88.26(17) . . . . ?
O2 Mn1 N1 C18 85.41(17) . . . . ?
O4 Mn1 N1 C18 -4.03(17) . . . . ?
O1 Mn1 N1 C19 1.82(17) . . . . ?
O3 Mn1 N1 C19 103.72(17) . . . . ?
O2 Mn1 N1 C19 -82.61(17) . . . . ?
O4 Mn1 N1 C19 -172.06(16) . . . . ?
C22 C23 N2 C24 0.8(3) . . . . ?
C22 C23 N2 Mn1 -173.50(18) . . . 1_656 ?
C25 C24 N2 C23 -0.9(3) . . . . ?
C25 C24 N2 Mn1 173.49(17) . . . 1_656 ?
C27 C26 O1 Mn1 4.7(4) . . . . ?
C29 C26 O1 Mn1 -178.77(14) . . . . ?
O3 Mn1 O1 C26 169.04(18) . . . . ?
O2 Mn1 O1 C26 -8.09(18) . . . . ?
N1 Mn1 O1 C26 -100.45(18) . . . . ?
N2 Mn1 O1 C26 82.43(19) 1_454 . . . ?
C27 C28 O2 Mn1 -5.4(4) . . . . ?
C30 C28 O2 Mn1 172.85(15) . . . . ?
O1 Mn1 O2 C28 8.42(18) . . . . ?
O4 Mn1 O2 C28 -167.82(18) . . . . ?
N1 Mn1 O2 C28 97.69(18) . . . . ?
N2 Mn1 O2 C28 -77.92(18) 1_454 . . . ?
C32 C31 O3 Mn1 -15.7(3) . . . . ?
C34 C31 O3 Mn1 163.94(14) . . . . ?
O1 Mn1 O3 C31 -150.26(17) . . . . ?
O4 Mn1 O3 C31 25.65(17) . . . . ?
N1 Mn1 O3 C31 120.13(17) . . . . ?
N2 Mn1 O3 C31 -64.51(17) 1_454 . . . ?
C32 C33 O4 Mn1 22.0(3) . . . . ?
C35 C33 O4 Mn1 -159.89(15) . . . . ?
O3 Mn1 O4 C33 -28.41(17) . . . . ?
O2 Mn1 O4 C33 149.20(17) . . . . ?
N1 Mn1 O4 C33 -118.56(17) . . . . ?
N2 Mn1 O4 C33 59.03(18) 1_454 . . . ?
C2 C1 S1 C4 0.69(18) . . . . ?
C14 C1 S1 C4 179.57(18) . . . . ?
C3 C4 S1 C1 -0.99(18) . . . . ?
C16 C4 S1 C1 -177.89(19) . . . . ?
C11 C10 S2 C13 -0.08(17) . . . . ?
C15 C10 S2 C13 178.51(18) . . . . ?
C12 C13 S2 C10 -0.34(17) . . . . ?
C21 C13 S2 C10 -176.66(18) . . . . ?
