#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301134.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_4301134
loop_
_publ_author_name
'Qing Wang'
'Jianyong Zhang'
'Chun-Feng Zhuang'
'Yu Tang'
'Cheng-Yong Su'
_publ_section_title
;
Guest Inclusion and Interpenetration Tuning of Cd(II)/Mn(II) Coordination
Grid Networks Assembled from a Rigid Linear Diimidazole Schiff Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              287
_journal_page_last               295
_journal_paper_doi               10.1021/ic801770n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C50 H45 F6 Mn N12 O6 S2'
_chemical_formula_weight         1143.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.331(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9472(8)
_cell_length_b                   20.2514(6)
_cell_length_c                   14.8379(5)
_cell_measurement_reflns_used    5506
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.7044
_cell_measurement_theta_min      2.5270
_cell_volume                     5324.8(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18717
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                3308
_reflns_number_total             6403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801770n_si_001_08.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5324.8(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4301134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mn1 Mn 0.0000 0.0000 0.0000 0.0292(3) Uani 1 4 d S . .
Mn2 Mn 1.0000 0.5000 1.0000 0.0386(3) Uani 1 4 d S . .
N1 N 0.03639(16) 0.07893(15) 0.1162(2) 0.0348(7) Uani 1 1 d . . .
N2 N 0.11115(17) 0.14779(15) 0.2365(2) 0.0362(7) Uani 1 1 d . . .
N3 N 0.44237(19) 0.22206(18) 0.5707(3) 0.0438(8) Uani 1 1 d . . .
N4 N 0.51064(17) 0.25274(17) 0.6371(3) 0.0416(8) Uani 1 1 d . . .
N5 N 0.83991(16) 0.34131(17) 0.9571(2) 0.0388(8) Uani 1 1 d . . .
N6 N 0.92860(17) 0.41830(18) 1.0107(3) 0.0434(8) Uani 1 1 d . . .
C1 C -0.0064(2) 0.1244(2) 0.1361(3) 0.0496(11) Uani 1 1 d . . .
H1A H -0.0599 0.1257 0.1031 0.060 Uiso 1 1 calc R . .
C2 C 0.0386(2) 0.1670(2) 0.2092(3) 0.0476(11) Uani 1 1 d . . .
H2A H 0.0229 0.2030 0.2362 0.057 Uiso 1 1 calc R . .
C3 C 0.1067(2) 0.09507(18) 0.1779(3) 0.0356(8) Uani 1 1 d . . .
H3A H 0.1494 0.0723 0.1810 0.043 Uiso 1 1 calc R . .
C4 C 0.1801(2) 0.17733(19) 0.3095(3) 0.0358(8) Uani 1 1 d . . .
C5 C 0.2398(2) 0.13740(19) 0.3734(3) 0.0404(9) Uani 1 1 d . . .
H5A H 0.2339 0.0908 0.3713 0.049 Uiso 1 1 calc R . .
C6 C 0.3070(2) 0.1655(2) 0.4393(3) 0.0420(9) Uani 1 1 d . . .
H6A H 0.3475 0.1380 0.4827 0.050 Uiso 1 1 calc R . .
C7 C 0.3170(2) 0.23405(19) 0.4439(3) 0.0383(9) Uani 1 1 d . . .
C8 C 0.2555(2) 0.2737(2) 0.3809(3) 0.0433(10) Uani 1 1 d . . .
H8A H 0.2607 0.3203 0.3838 0.052 Uiso 1 1 calc R . .
C9 C 0.1877(2) 0.24568(19) 0.3151(3) 0.0382(9) Uani 1 1 d . . .
H9A H 0.1462 0.2730 0.2735 0.046 Uiso 1 1 calc R . .
C10 C 0.3916(2) 0.2633(2) 0.5134(3) 0.0391(9) Uani 1 1 d . . .
C11 C 0.4020(2) 0.3362(2) 0.5100(3) 0.0496(11) Uani 1 1 d . . .
H11A H 0.4535 0.3482 0.5595 0.074 Uiso 1 1 calc R . .
H11B H 0.3658 0.3593 0.5264 0.074 Uiso 1 1 calc R . .
H11C H 0.3935 0.3490 0.4418 0.074 Uiso 1 1 calc R . .
C12 C 0.5659(2) 0.2131(2) 0.6849(3) 0.0398(9) Uani 1 1 d . . .
C13 C 0.5625(3) 0.1395(2) 0.6723(4) 0.0634(14) Uani 1 1 d . . .
H13A H 0.5117 0.1266 0.6219 0.095 Uiso 1 1 calc R . .
H13B H 0.5744 0.1185 0.7374 0.095 Uiso 1 1 calc R . .
H13C H 0.5992 0.1255 0.6494 0.095 Uiso 1 1 calc R . .
C14 C 0.6377(2) 0.2455(2) 0.7577(3) 0.0394(9) Uani 1 1 d . . .
C15 C 0.7024(2) 0.2096(2) 0.8171(3) 0.0471(10) Uani 1 1 d . . .
H15A H 0.7011 0.1628 0.8123 0.057 Uiso 1 1 calc R . .
C16 C 0.7690(2) 0.2406(2) 0.8834(3) 0.0458(10) Uani 1 1 d . . .
H16A H 0.8128 0.2153 0.9230 0.055 Uiso 1 1 calc R . .
C17 C 0.7710(2) 0.3085(2) 0.8913(3) 0.0383(9) Uani 1 1 d . . .
C18 C 0.7070(2) 0.3452(2) 0.8351(3) 0.0414(9) Uani 1 1 d . . .
H18A H 0.7082 0.3918 0.8423 0.050 Uiso 1 1 calc R . .
C19 C 0.6414(2) 0.31415(19) 0.7685(3) 0.0401(9) Uani 1 1 d . . .
H19A H 0.5978 0.3399 0.7292 0.048 Uiso 1 1 calc R . .
C20 C 0.8995(2) 0.3179(3) 1.0445(3) 0.0531(12) Uani 1 1 d . . .
H20A H 0.9026 0.2764 1.0759 0.064 Uiso 1 1 calc R . .
C21 C 0.9525(2) 0.3656(3) 1.0765(3) 0.0554(12) Uani 1 1 d . . .
H21A H 0.9996 0.3631 1.1360 0.066 Uiso 1 1 calc R . .
C22 C 0.8606(2) 0.4022(2) 0.9399(3) 0.0433(10) Uani 1 1 d . . .
H22A H 0.8299 0.4296 0.8841 0.052 Uiso 1 1 calc R . .
C25 C 0.4639(7) 0.5000 0.5623(7) 0.083(2) Uani 1 2 d SU . .
C26 C 0.5416(7) 0.5000 0.6043(7) 0.082(3) Uani 1 2 d SU . .
C30 C 0.4210(6) 0.5000 0.4580(7) 0.086(3) Uani 1 2 d SU . .
C31 C 0.4256(6) 0.5000 0.6313(7) 0.097(3) Uani 1 2 d SU . .
H31A H 0.4354 0.4579 0.6676 0.146 Uiso 0.50 1 calc PR . .
H31B H 0.3711 0.5059 0.5901 0.146 Uiso 0.50 1 calc PR . .
H31C H 0.4459 0.5362 0.6803 0.146 Uiso 0.50 1 calc PR . .
S1 S 0.17584(10) -0.02384(9) -0.00309(14) 0.0348(4) Uani 0.50 1 d PDU . .
C23 C 0.2600(4) 0.0000 0.0913(6) 0.081(2) Uani 1 2 d SDU . .
O1 O 0.1180(2) 0.0000 0.0168(3) 0.0475(10) Uani 1 2 d SDU . .
O2 O 0.1742(3) 0.0000 -0.0966(3) 0.0517(10) Uani 1 2 d SDU . .
O3 O 0.1871(3) -0.0924(2) 0.0216(4) 0.0413(13) Uani 0.50 1 d PDU . .
F1 F 0.2672(2) 0.0000 0.1864(3) 0.0783(13) Uani 1 2 d SDU . .
F2 F 0.3225(2) 0.0000 0.0927(4) 0.1065(18) Uani 1 2 d SDU . .
F3 F 0.2631(4) 0.0770(3) 0.0780(5) 0.0833(19) Uani 0.50 1 d PDU . .
S2 S 1.12924(14) 0.52917(11) 1.26092(17) 0.0560(6) Uani 0.50 1 d PDU . .
C24 C 1.1250(7) 0.5000 1.3543(9) 0.134(4) Uani 1 2 d SDU . .
O4 O 1.0695(2) 0.5000 1.1692(3) 0.0497(10) Uani 1 2 d SDU . .
O5 O 1.1246(5) 0.5960(3) 1.2864(7) 0.067(2) Uani 0.50 1 d PDU . .
O6 O 1.2055(3) 0.5000 1.2679(5) 0.0974(19) Uani 1 2 d SDU . .
F4 F 1.1883(4) 0.5000 1.4492(4) 0.146(3) Uani 1 2 d SDU . .
F5 F 1.0649(4) 0.5000 1.3636(5) 0.133(2) Uani 1 2 d SDU . .
F6 F 1.1293(7) 0.4205(5) 1.3438(8) 0.136(4) Uani 0.50 1 d PDU . .
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
N1 Mn1 N1 180.00(17) 5 . ?
N1 Mn1 N1 87.61(16) 5 6 ?
N1 Mn1 N1 92.39(16) . 6 ?
N1 Mn1 N1 92.39(16) 5 2 ?
N1 Mn1 N1 87.61(16) . 2 ?
N1 Mn1 N1 180.0(2) 6 2 ?
N1 Mn1 O1 92.21(10) 5 . ?
N1 Mn1 O1 87.79(10) . . ?
N1 Mn1 O1 87.79(10) 6 . ?
N1 Mn1 O1 92.21(10) 2 . ?
N1 Mn1 O1 87.79(10) 5 5 ?
N1 Mn1 O1 92.21(10) . 5 ?
N1 Mn1 O1 92.21(10) 6 5 ?
N1 Mn1 O1 87.79(10) 2 5 ?
O1 Mn1 O1 180.0(2) . 5 ?
N6 Mn2 N6 84.53(17) . 2_757 ?
N6 Mn2 N6 180.00(12) . 5_767 ?
N6 Mn2 N6 95.47(17) 2_757 5_767 ?
N6 Mn2 N6 95.47(17) . 6_565 ?
N6 Mn2 N6 180.000(1) 2_757 6_565 ?
N6 Mn2 N6 84.53(17) 5_767 6_565 ?
N6 Mn2 O4 89.59(11) . 5_767 ?
N6 Mn2 O4 90.41(11) 2_757 5_767 ?
N6 Mn2 O4 90.41(11) 5_767 5_767 ?
N6 Mn2 O4 89.59(11) 6_565 5_767 ?
N6 Mn2 O4 90.41(11) . . ?
N6 Mn2 O4 89.59(11) 2_757 . ?
N6 Mn2 O4 89.59(11) 5_767 . ?
N6 Mn2 O4 90.41(11) 6_565 . ?
O4 Mn2 O4 180.000(1) 5_767 . ?
C3 N1 C1 104.6(3) . . ?
C3 N1 Mn1 125.8(2) . . ?
C1 N1 Mn1 129.5(2) . . ?
C3 N2 C2 106.6(3) . . ?
C3 N2 C4 124.9(3) . . ?
C2 N2 C4 128.5(3) . . ?
C10 N3 N4 113.0(3) . . ?
C12 N4 N3 114.9(3) . . ?
C22 N5 C20 106.4(3) . . ?
C22 N5 C17 124.9(3) . . ?
C20 N5 C17 128.6(4) . . ?
C22 N6 C21 105.5(4) . . ?
C22 N6 Mn2 125.6(3) . . ?
C21 N6 Mn2 126.9(2) . . ?
C2 C1 N1 110.6(3) . . ?
C2 C1 H1A 124.7 . . ?
N1 C1 H1A 124.7 . . ?
C1 C2 N2 106.0(3) . . ?
C1 C2 H2A 127.0 . . ?
N2 C2 H2A 127.0 . . ?
N1 C3 N2 112.2(3) . . ?
N1 C3 H3A 123.9 . . ?
N2 C3 H3A 123.9 . . ?
C5 C4 C9 120.2(3) . . ?
C5 C4 N2 119.8(3) . . ?
C9 C4 N2 120.0(3) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 C10 120.2(4) . . ?
C8 C7 C10 121.6(4) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C4 119.8(4) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.1 . . ?
N3 C10 C7 115.6(4) . . ?
N3 C10 C11 125.7(4) . . ?
C7 C10 C11 118.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C14 114.9(4) . . ?
N4 C12 C13 125.1(4) . . ?
C14 C12 C13 120.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.6(4) . . ?
C15 C14 C12 122.2(4) . . ?
C19 C14 C12 120.2(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 N5 120.2(4) . . ?
C18 C17 N5 119.6(4) . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19A 119.4 . . ?
C14 C19 H19A 119.4 . . ?
C21 C20 N5 106.5(4) . . ?
C21 C20 H20A 126.8 . . ?
N5 C20 H20A 126.8 . . ?
C20 C21 N6 110.2(4) . . ?
C20 C21 H21A 124.9 . . ?
N6 C21 H21A 124.9 . . ?
N6 C22 N5 111.3(4) . . ?
N6 C22 H22A 124.3 . . ?
N5 C22 H22A 124.3 . . ?
C26 C25 C30 119.6(8) . . ?
C26 C25 C31 120.0(9) . . ?
C30 C25 C31 120.4(10) . . ?
C25 C26 C30 121.3(9) . 5_666 ?
C25 C30 C26 119.1(10) . 5_666 ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S1 S1 O1 69.85(9) 6 . ?
S1 S1 O3 166.6(2) 6 . ?
O1 S1 O3 109.2(3) . . ?
S1 S1 O2 70.63(9) 6 . ?
O1 S1 O2 115.3(2) . . ?
O3 S1 O2 119.9(3) . . ?
S1 S1 C23 73.39(9) 6 . ?
O1 S1 C23 109.1(3) . . ?
O3 S1 C23 94.9(3) . . ?
O2 S1 C23 105.9(3) . . ?
S1 S1 F3 124.0(2) 6 6 ?
O1 S1 F3 131.0(3) . 6 ?
O3 S1 F3 46.0(3) . 6 ?
O2 S1 F3 113.5(3) . 6 ?
C23 S1 F3 51.2(2) . 6 ?
F2 C23 F1 111.0(6) . . ?
F2 C23 F3 84.5(3) . 6 ?
F1 C23 F3 98.0(4) . 6 ?
F2 C23 F3 84.5(3) . . ?
F1 C23 F3 98.0(4) . . ?
F3 C23 F3 163.1(7) 6 . ?
F2 C23 S1 128.6(6) . . ?
F1 C23 S1 117.0(4) . . ?
F3 C23 S1 72.2(3) 6 . ?
F3 C23 S1 105.1(4) . . ?
F2 C23 S1 128.6(6) . 6 ?
F1 C23 S1 117.0(4) . 6 ?
F3 C23 S1 105.1(4) 6 6 ?
F3 C23 S1 72.2(3) . 6 ?
S1 C23 S1 33.22(19) . 6 ?
S1 O1 S1 40.30(18) 6 . ?
S1 O1 Mn1 153.78(18) 6 . ?
S1 O1 Mn1 153.78(18) . . ?
S1 O2 S1 38.73(17) 6 . ?
F3 O3 S1 86.3(4) 6 . ?
O3 F3 C23 101.7(5) 6 . ?
O3 F3 S1 47.7(3) 6 6 ?
C23 F3 S1 56.6(3) . 6 ?
S2 S2 O5 162.5(4) 6_565 . ?
S2 S2 O4 66.14(11) 6_565 . ?
O5 S2 O4 120.6(4) . . ?
S2 S2 C24 67.5(2) 6_565 . ?
O5 S2 C24 95.1(4) . . ?
O4 S2 C24 108.9(4) . . ?
S2 S2 O6 68.20(11) 6_565 . ?
O5 S2 O6 120.9(4) . . ?
O4 S2 O6 104.9(3) . . ?
C24 S2 O6 104.1(5) . . ?
S2 S2 F6 129.7(4) 6_565 6_565 ?
O5 S2 F6 33.2(4) . 6_565 ?
O4 S2 F6 133.4(5) . 6_565 ?
C24 S2 F6 62.2(5) . 6_565 ?
O6 S2 F6 121.6(5) . 6_565 ?
F5 C24 F4 110.7(10) . . ?
F5 C24 S2 122.8(8) . 6_565 ?
F4 C24 S2 120.6(8) . 6_565 ?
F5 C24 S2 122.8(8) . . ?
F4 C24 S2 120.6(8) . . ?
S2 C24 S2 45.0(4) 6_565 . ?
F5 C24 F6 96.0(7) . . ?
F4 C24 F6 91.9(6) . . ?
S2 C24 F6 60.5(5) 6_565 . ?
S2 C24 F6 105.4(8) . . ?
F5 C24 F6 96.0(7) . 6_565 ?
F4 C24 F6 91.9(6) . 6_565 ?
S2 C24 F6 105.4(8) 6_565 6_565 ?
S2 C24 F6 60.5(5) . 6_565 ?
F6 C24 F6 165.1(13) . 6_565 ?
S2 O4 S2 47.7(2) . 6_565 ?
S2 O4 Mn2 149.8(2) . . ?
S2 O4 Mn2 149.8(2) 6_565 . ?
F6 O5 S2 84.6(9) 6_565 . ?
S2 O6 S2 43.6(2) 6_565 . ?
O5 F6 S2 62.2(9) 6_565 6_565 ?
O5 F6 C24 118.8(12) 6_565 . ?
S2 F6 C24 57.3(6) 6_565 . ?
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 N1 2.215(3) 5 ?
Mn1 N1 2.215(3) . ?
Mn1 N1 2.215(3) 6 ?
Mn1 N1 2.215(3) 2 ?
Mn1 O1 2.250(4) . ?
Mn1 O1 2.250(4) 5 ?
Mn2 N6 2.236(3) . ?
Mn2 N6 2.236(3) 2_757 ?
Mn2 N6 2.236(3) 5_767 ?
Mn2 N6 2.236(3) 6_565 ?
Mn2 O4 2.242(4) 5_767 ?
Mn2 O4 2.242(4) . ?
N1 C3 1.316(5) . ?
N1 C1 1.376(5) . ?
N2 C3 1.354(5) . ?
N2 C2 1.369(5) . ?
N2 C4 1.434(4) . ?
N3 C10 1.287(5) . ?
N3 N4 1.407(4) . ?
N4 C12 1.282(5) . ?
N5 C22 1.361(5) . ?
N5 C20 1.380(5) . ?
N5 C17 1.432(5) . ?
N6 C22 1.320(5) . ?
N6 C21 1.377(6) . ?
C1 C2 1.354(6) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(5) . ?
C4 C9 1.391(5) . ?
C5 C6 1.369(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.404(6) . ?
C7 C10 1.490(5) . ?
C8 C9 1.375(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.496(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.492(5) . ?
C12 C13 1.500(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.388(6) . ?
C14 C19 1.398(5) . ?
C15 C16 1.387(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(5) . ?
C18 C19 1.377(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.347(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C25 C26 1.381(13) . ?
C25 C30 1.382(13) . ?
C25 C31 1.532(11) . ?
C26 C30 1.429(12) 5_666 ?
C30 C26 1.429(12) 5_666 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
S1 S1 0.966(4) 6 ?
S1 O1 1.402(4) . ?
S1 O3 1.427(5) . ?
S1 O2 1.456(4) . ?
S1 C23 1.689(7) . ?
S1 F3 1.927(6) 6 ?
C23 F2 1.237(7) . ?
C23 F1 1.352(8) . ?
C23 F3 1.577(6) 6 ?
C23 F3 1.577(6) . ?
C23 S1 1.689(7) 6 ?
O1 S1 1.402(4) 6 ?
O2 S1 1.456(4) 6 ?
O3 F3 1.389(8) 6 ?
F3 O3 1.389(8) 6 ?
F3 S1 1.927(6) 6 ?
S2 S2 1.181(4) 6_565 ?
S2 O5 1.419(7) . ?
S2 O4 1.460(4) . ?
S2 C24 1.544(12) . ?
S2 O6 1.591(6) . ?
S2 F6 1.597(10) 6_565 ?
C24 F5 1.268(12) . ?
C24 F4 1.394(11) . ?
C24 S2 1.544(11) 6_565 ?
C24 F6 1.624(10) . ?
C24 F6 1.624(10) 6_565 ?
O4 S2 1.460(4) 6_565 ?
O5 F6 0.879(11) 6_565 ?
O6 S2 1.591(6) 6_565 ?
F6 O5 0.879(11) 6_565 ?
F6 S2 1.597(10) 6_565 ?
