#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301135.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_4301135
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            'C51 H44 F6 Mn N12 O6 S2'
_chemical_formula_weight         1154.04
_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                 116.507(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5803(11)
_cell_length_b                   20.3044(10)
_cell_length_c                   14.9232(7)
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.7642
_cell_measurement_theta_min      2.8838
_cell_volume                     5309.3(5)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17307
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.8939
_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            Colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0494
_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)+(0.0410P)²+0.6510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2974
_reflns_number_total             6062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801770n_si_001_09.cif
_cod_data_source_block           9
_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_sg_symbol_H-M      'C 2/m'
_cod_database_code               4301135
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 0.5000 0.0000 0.0000 0.0276(2) Uani 1 4 d S . .
Mn2 Mn 1.5000 -0.5000 1.0000 0.0370(3) Uani 1 4 d S . .
N1 N 0.53457(11) -0.07818(11) 0.11541(16) 0.0331(6) Uani 1 1 d . . .
N2 N 0.60843(12) -0.14635(12) 0.23455(17) 0.0360(6) Uani 1 1 d . . .
N3 N 0.94022(12) -0.22137(12) 0.56850(18) 0.0374(6) Uani 1 1 d . . .
N4 N 1.00861(12) -0.25249(12) 0.63505(17) 0.0393(6) Uani 1 1 d . . .
N5 N 1.33814(12) -0.34138(12) 0.95595(18) 0.0362(6) Uani 1 1 d . . .
N6 N 1.42716(12) -0.41879(13) 1.01059(19) 0.0400(6) Uani 1 1 d . . .
C1 C 0.49030(15) -0.12348(16) 0.1345(2) 0.0450(8) Uani 1 1 d . . .
H1A H 0.4361 -0.1249 0.1009 0.054 Uiso 1 1 calc R . .
C2 C 0.53446(15) -0.16545(17) 0.2072(2) 0.0484(9) Uani 1 1 d . . .
H2A H 0.5179 -0.2010 0.2341 0.058 Uiso 1 1 calc R . .
C3 C 0.60494(14) -0.09418(15) 0.1778(2) 0.0348(7) Uani 1 1 d . . .
H3A H 0.6486 -0.0712 0.1822 0.042 Uiso 1 1 calc R . .
C4 C 0.67736(14) -0.17659(15) 0.3079(2) 0.0340(7) Uani 1 1 d . . .
C5 C 0.68466(15) -0.24401(15) 0.3118(2) 0.0378(7) Uani 1 1 d . . .
H5A H 0.6432 -0.2710 0.2692 0.045 Uiso 1 1 calc R . .
C6 C 0.75322(14) -0.27224(15) 0.3785(2) 0.0382(8) Uani 1 1 d . . .
H6A H 0.7585 -0.3188 0.3814 0.046 Uiso 1 1 calc R . .
C7 C 0.81435(15) -0.23299(15) 0.4411(2) 0.0344(7) Uani 1 1 d . . .
C8 C 0.80470(15) -0.16475(16) 0.4374(2) 0.0409(8) Uani 1 1 d . . .
H8A H 0.8454 -0.1373 0.4806 0.049 Uiso 1 1 calc R . .
C9 C 0.73653(15) -0.13688(15) 0.3716(2) 0.0395(7) Uani 1 1 d . . .
H9A H 0.7301 -0.0904 0.3700 0.047 Uiso 1 1 calc R . .
C10 C 0.88957(15) -0.26246(15) 0.5112(2) 0.0361(7) Uani 1 1 d . . .
C11 C 0.89958(15) -0.33562(15) 0.5077(2) 0.0456(8) Uani 1 1 d . . .
H11A H 0.9511 -0.3480 0.5570 0.068 Uiso 1 1 calc R . .
H11B H 0.8921 -0.3483 0.4406 0.068 Uiso 1 1 calc R . .
H11C H 0.8620 -0.3583 0.5233 0.068 Uiso 1 1 calc R . .
C12 C 1.06140(16) -0.13972(15) 0.6703(3) 0.0569(10) Uani 1 1 d . . .
H12A H 1.0106 -0.1266 0.6198 0.085 Uiso 1 1 calc R . .
H12B H 1.0997 -0.1260 0.6487 0.085 Uiso 1 1 calc R . .
H12C H 1.0722 -0.1186 0.7343 0.085 Uiso 1 1 calc R . .
C13 C 1.06412(15) -0.21291(15) 0.6828(2) 0.0346(7) Uani 1 1 d . . .
C14 C 1.13573(14) -0.24574(15) 0.7559(2) 0.0354(7) Uani 1 1 d . . .
C15 C 1.13897(15) -0.31409(15) 0.7658(2) 0.0374(7) Uani 1 1 d . . .
H15A H 1.0953 -0.3396 0.7256 0.045 Uiso 1 1 calc R . .
C16 C 1.20459(14) -0.34545(16) 0.8330(2) 0.0392(8) Uani 1 1 d . . .
H16A H 1.2056 -0.3920 0.8400 0.047 Uiso 1 1 calc R . .
C17 C 1.26903(14) -0.30828(15) 0.8902(2) 0.0342(7) Uani 1 1 d . . .
C18 C 1.26682(15) -0.24109(15) 0.8824(2) 0.0407(8) Uani 1 1 d . . .
H18A H 1.3107 -0.2158 0.9226 0.049 Uiso 1 1 calc R . .
C19 C 1.20060(15) -0.20993(15) 0.8159(2) 0.0424(8) Uani 1 1 d . . .
H19A H 1.1995 -0.1632 0.8113 0.051 Uiso 1 1 calc R . .
C20 C 1.35907(14) -0.40250(15) 0.9403(2) 0.0406(8) Uani 1 1 d . . .
H20A H 1.3285 -0.4300 0.8855 0.049 Uiso 1 1 calc R . .
C21 C 1.45050(16) -0.36649(18) 1.0739(2) 0.0505(9) Uani 1 1 d . . .
H21A H 1.4977 -0.3642 1.1326 0.061 Uiso 1 1 calc R . .
C22 C 1.39720(15) -0.31790(17) 1.0418(2) 0.0467(8) Uani 1 1 d . . .
H22A H 1.4002 -0.2763 1.0725 0.056 Uiso 1 1 calc R . .
C25 C 0.9672(5) -0.5000 0.3171(5) 0.101(2) Uani 1 2 d SU . .
H25A H 0.9437 -0.5000 0.2459 0.121 Uiso 1 2 calc SR . .
C26 C 0.9226(4) -0.5000 0.3653(5) 0.100(2) Uani 1 2 d SU . .
H26A H 0.8685 -0.5000 0.3289 0.120 Uiso 1 2 calc SR . .
C27 C 0.9595(3) -0.5000 0.4739(5) 0.0759(17) Uani 1 2 d SU . .
C28 C 0.9160(4) -0.5000 0.5277(6) 0.097(2) Uani 1 2 d SU . .
H28A H 0.8618 -0.5000 0.4940 0.117 Uiso 1 2 calc SR . .
C29 C 0.9545(6) -0.5000 0.6312(7) 0.104(2) Uani 1 2 d SU . .
H29A H 0.9256 -0.5000 0.6681 0.124 Uiso 1 2 calc SR . .
C23 C 0.7665(3) 0.0000 0.1049(4) 0.0727(17) Uani 1 2 d SDU . .
S1 S 0.68311(7) 0.02456(7) 0.00527(10) 0.0339(4) Uani 0.50 1 d PDU . .
O1 O 0.6916(2) 0.09313(17) 0.0263(3) 0.0382(10) Uani 0.50 1 d PDU . .
O2 O 0.62161(13) 0.0000 0.0193(2) 0.0416(7) Uani 1 2 d SDU . .
O3 O 0.68828(16) 0.0000 -0.0840(2) 0.0505(8) Uani 1 2 d SDU . .
F1 F 0.83085(14) 0.0000 0.1086(2) 0.1139(14) Uani 1 2 d SDU . .
F2 F 0.76739(13) 0.0000 0.19387(19) 0.0748(9) Uani 1 2 d SDU . .
F3 F 0.7706(2) -0.0740(2) 0.0917(4) 0.0871(14) Uani 0.50 1 d PDU . .
C24 C 1.6249(4) -0.5193(5) 1.3535(6) 0.086(3) Uani 0.50 1 d PDU . .
S2 S 1.63144(9) -0.47081(9) 1.25703(12) 0.0500(4) Uani 0.50 1 d PDU . .
O4 O 1.56808(13) -0.5000 1.1670(2) 0.0477(8) Uani 1 2 d SDU . .
O5 O 1.70731(16) -0.5000 1.2638(3) 0.0860(13) Uani 1 2 d SDU . .
O6 O 1.6253(4) -0.4033(3) 1.2793(5) 0.0655(18) Uani 0.50 1 d PDU . .
F4 F 1.6858(2) -0.5000 1.4428(2) 0.1260(14) Uani 1 2 d SDU . .
F5 F 1.5622(2) -0.5000 1.3594(3) 0.1194(14) Uani 1 2 d SDU . .
F6 F 1.6292(4) -0.5829(3) 1.3358(5) 0.098(2) 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(13) 2_655 6 ?
N1 Mn1 N1 88.41(12) 2_655 . ?
N1 Mn1 N1 91.59(12) 6 . ?
N1 Mn1 N1 91.59(12) 2_655 5_655 ?
N1 Mn1 N1 88.41(12) 6 5_655 ?
N1 Mn1 N1 180.00(13) . 5_655 ?
N1 Mn1 O2 87.83(7) 2_655 5_655 ?
N1 Mn1 O2 92.17(7) 6 5_655 ?
N1 Mn1 O2 92.17(7) . 5_655 ?
N1 Mn1 O2 87.83(7) 5_655 5_655 ?
N1 Mn1 O2 92.17(7) 2_655 . ?
N1 Mn1 O2 87.83(7) 6 . ?
N1 Mn1 O2 87.83(7) . . ?
N1 Mn1 O2 92.17(7) 5_655 . ?
O2 Mn1 O2 180.00(13) 5_655 . ?
N6 Mn2 N6 84.72(11) 6_545 5_847 ?
N6 Mn2 N6 180.000(2) 6_545 2_857 ?
N6 Mn2 N6 95.28(11) 5_847 2_857 ?
N6 Mn2 N6 95.28(11) 6_545 . ?
N6 Mn2 N6 180.000(2) 5_847 . ?
N6 Mn2 N6 84.72(11) 2_857 . ?
N6 Mn2 O4 89.83(8) 6_545 5_847 ?
N6 Mn2 O4 90.17(8) 5_847 5_847 ?
N6 Mn2 O4 90.17(8) 2_857 5_847 ?
N6 Mn2 O4 89.83(8) . 5_847 ?
N6 Mn2 O4 90.17(8) 6_545 . ?
N6 Mn2 O4 89.83(8) 5_847 . ?
N6 Mn2 O4 89.83(8) 2_857 . ?
N6 Mn2 O4 90.17(8) . . ?
O4 Mn2 O4 180.0 5_847 . ?
C3 N1 C1 104.2(2) . . ?
C3 N1 Mn1 126.04(18) . . ?
C1 N1 Mn1 129.57(18) . . ?
C3 N2 C2 106.6(2) . . ?
C3 N2 C4 125.7(2) . . ?
C2 N2 C4 127.7(2) . . ?
C10 N3 N4 112.7(2) . . ?
C13 N4 N3 114.4(2) . . ?
C20 N5 C22 106.5(3) . . ?
C20 N5 C17 125.0(3) . . ?
C22 N5 C17 128.3(3) . . ?
C20 N6 C21 105.3(2) . . ?
C20 N6 Mn2 125.5(2) . . ?
C21 N6 Mn2 126.86(18) . . ?
C2 C1 N1 110.6(2) . . ?
C2 C1 H1A 124.7 . . ?
N1 C1 H1A 124.7 . . ?
C1 C2 N2 105.8(2) . . ?
C1 C2 H2A 127.1 . . ?
N2 C2 H2A 127.1 . . ?
N1 C3 N2 112.7(2) . . ?
N1 C3 H3A 123.7 . . ?
N2 C3 H3A 123.7 . . ?
C5 C4 C9 120.8(3) . . ?
C5 C4 N2 120.0(3) . . ?
C9 C4 N2 119.1(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C10 121.5(3) . . ?
C8 C7 C10 119.8(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C4 119.9(3) . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
N3 C10 C7 115.5(3) . . ?
N3 C10 C11 126.2(3) . . ?
C7 C10 C11 118.3(3) . . ?
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 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 114.3(3) . . ?
N4 C13 C12 125.4(3) . . ?
C14 C13 C12 120.2(3) . . ?
C19 C14 C15 117.9(3) . . ?
C19 C14 C13 121.8(3) . . ?
C15 C14 C13 120.3(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 N5 120.6(3) . . ?
C16 C17 N5 119.1(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 121.2(3) . . ?
C18 C19 H19A 119.4 . . ?
C14 C19 H19A 119.4 . . ?
N6 C20 N5 111.6(3) . . ?
N6 C20 H20A 124.2 . . ?
N5 C20 H20A 124.2 . . ?
N6 C21 C22 110.9(3) . . ?
N6 C21 H21A 124.6 . . ?
C22 C21 H21A 124.6 . . ?
C21 C22 N5 105.7(3) . . ?
C21 C22 H22A 127.1 . . ?
N5 C22 H22A 127.1 . . ?
C26 C25 C29 121.5(7) . 5_746 ?
C26 C25 H25A 119.3 . . ?
C29 C25 H25A 119.3 5_746 . ?
C25 C26 C27 118.3(7) . . ?
C25 C26 H26A 120.8 . . ?
C27 C26 H26A 120.8 . . ?
C28 C27 C27 120.0(8) . 5_746 ?
C28 C27 C26 120.7(6) . . ?
C27 C27 C26 119.4(7) 5_746 . ?
C29 C28 C27 118.0(7) . . ?
C29 C28 H28A 121.0 . . ?
C27 C28 H28A 121.0 . . ?
C25 C29 C28 122.9(7) 5_746 . ?
C25 C29 H29A 118.6 5_746 . ?
C28 C29 H29A 118.6 . . ?
F1 C23 F2 113.5(4) . . ?
F1 C23 F3 83.9(2) . . ?
F2 C23 F3 98.8(3) . . ?
F1 C23 F3 83.9(2) . 6 ?
F2 C23 F3 98.8(3) . 6 ?
F3 C23 F3 161.6(5) . 6 ?
F1 C23 S1 126.4(4) . 6 ?
F2 C23 S1 116.8(3) . 6 ?
F3 C23 S1 71.7(3) . 6 ?
F3 C23 S1 105.0(4) 6 6 ?
F1 C23 S1 126.4(4) . . ?
F2 C23 S1 116.8(3) . . ?
F3 C23 S1 105.0(4) . . ?
F3 C23 S1 71.7(3) 6 . ?
S1 C23 S1 33.71(14) 6 . ?
S1 S1 O2 69.17(6) 6 . ?
S1 S1 O1 168.55(18) 6 . ?
O2 S1 O1 109.86(17) . . ?
S1 S1 O3 70.13(7) 6 . ?
O2 S1 O3 115.22(16) . . ?
O1 S1 O3 118.99(19) . . ?
S1 S1 C23 73.14(7) 6 . ?
O2 S1 C23 108.35(18) . . ?
O1 S1 C23 96.93(19) . . ?
O3 S1 C23 105.24(19) . . ?
S1 S1 F3 121.80(15) 6 6 ?
O2 S1 F3 131.16(19) . 6 ?
O1 S1 F3 49.7(2) . 6 ?
O3 S1 F3 112.85(18) . 6 ?
C23 S1 F3 49.33(15) . 6 ?
S1 O1 F3 82.7(2) . 6 ?
S1 O2 S1 41.66(13) 6 . ?
S1 O2 Mn1 154.68(11) 6 . ?
S1 O2 Mn1 154.68(11) . . ?
S1 O3 S1 39.74(13) . 6 ?
O1 F3 C23 104.3(3) 6 . ?
O1 F3 S1 47.65(18) 6 6 ?
C23 F3 S1 58.9(3) . 6 ?
C24 C24 F5 72.9(4) 6_545 . ?
C24 C24 F6 166.4(5) 6_545 . ?
F5 C24 F6 116.2(7) . . ?
C24 C24 F4 73.7(4) 6_545 . ?
F5 C24 F4 106.1(6) . . ?
F6 C24 F4 111.2(7) . . ?
C24 C24 S2 97.6(4) 6_545 6_545 ?
F5 C24 S2 125.1(6) . 6_545 ?
F6 C24 S2 69.0(5) . 6_545 ?
F4 C24 S2 123.2(5) . 6_545 ?
C24 C24 S2 56.8(3) 6_545 . ?
F5 C24 S2 106.9(5) . . ?
F6 C24 S2 109.8(6) . . ?
F4 C24 S2 106.1(5) . . ?
S2 C24 S2 40.9(2) 6_545 . ?
C24 C24 O6 144.7(3) 6_545 6_545 ?
F5 C24 O6 121.3(6) . 6_545 ?
F6 C24 O6 22.3(4) . 6_545 ?
F4 C24 O6 124.0(6) . 6_545 ?
S2 C24 O6 47.2(3) 6_545 6_545 ?
S2 C24 O6 88.0(4) . 6_545 ?
S2 S2 O6 163.7(3) 6_545 . ?
S2 S2 O4 66.49(8) 6_545 . ?
O6 S2 O4 118.1(3) . . ?
S2 S2 C24 82.4(4) 6_545 6_545 ?
O6 S2 C24 81.6(4) . 6_545 ?
O4 S2 C24 114.5(3) . 6_545 ?
S2 S2 O5 67.67(7) 6_545 . ?
O6 S2 O5 121.7(3) . . ?
O4 S2 O5 107.10(17) . . ?
C24 S2 O5 111.7(3) 6_545 . ?
S2 S2 F6 132.4(3) 6_545 6_545 ?
O6 S2 F6 32.0(3) . 6_545 ?
O4 S2 F6 130.0(3) . 6_545 ?
C24 S2 F6 50.1(4) 6_545 6_545 ?
O5 S2 F6 122.9(3) . 6_545 ?
S2 S2 C24 56.8(3) 6_545 . ?
O6 S2 C24 107.2(4) . . ?
O4 S2 C24 100.2(3) . . ?
C24 S2 C24 25.6(6) 6_545 . ?
O5 S2 C24 98.4(3) . . ?
F6 S2 C24 75.6(4) 6_545 . ?
S2 O4 S2 47.03(15) . 6_545 ?
S2 O4 Mn2 147.94(13) . . ?
S2 O4 Mn2 147.94(13) 6_545 . ?
S2 O5 S2 44.66(14) 6_545 . ?
F6 O6 S2 86.3(8) 6_545 . ?
F6 O6 C24 35.9(7) 6_545 6_545 ?
S2 O6 C24 51.1(3) . 6_545 ?
C24 F4 C24 32.7(8) . 6_545 ?
C24 F5 C24 34.3(8) 6_545 . ?
O6 F6 C24 121.8(11) 6_545 . ?
O6 F6 S2 61.7(7) 6_545 6_545 ?
C24 F6 S2 61.0(5) . 6_545 ?
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 2.214(2) 2_655 ?
Mn1 N1 2.214(2) 6 ?
Mn1 N1 2.214(2) . ?
Mn1 N1 2.214(2) 5_655 ?
Mn1 O2 2.267(2) 5_655 ?
Mn1 O2 2.267(2) . ?
Mn2 N6 2.231(2) 6_545 ?
Mn2 N6 2.231(2) 5_847 ?
Mn2 N6 2.231(2) 2_857 ?
Mn2 N6 2.231(2) . ?
Mn2 O4 2.242(3) 5_847 ?
Mn2 O4 2.242(3) . ?
N1 C3 1.314(3) . ?
N1 C1 1.378(3) . ?
N2 C3 1.339(3) . ?
N2 C2 1.374(3) . ?
N2 C4 1.441(3) . ?
N3 C10 1.286(4) . ?
N3 N4 1.411(3) . ?
N4 C13 1.282(3) . ?
N5 C20 1.360(4) . ?
N5 C22 1.373(4) . ?
N5 C17 1.436(3) . ?
N6 C20 1.319(3) . ?
N6 C21 1.358(4) . ?
C1 C2 1.347(4) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(4) . ?
C4 C9 1.383(4) . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.396(4) . ?
C7 C10 1.499(4) . ?
C8 C9 1.377(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.502(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.496(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.495(4) . ?
C14 C19 1.389(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.368(4) . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.359(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C25 C26 1.358(9) . ?
C25 C29 1.375(9) 5_746 ?
C25 H25A 0.9500 . ?
C26 C27 1.450(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.408(8) . ?
C27 C27 1.419(11) 5_746 ?
C28 C29 1.383(10) . ?
C28 H28A 0.9500 . ?
C29 C25 1.375(9) 5_746 ?
C29 H29A 0.9500 . ?
C23 F1 1.237(4) . ?
C23 F2 1.320(5) . ?
C23 F3 1.523(4) . ?
C23 F3 1.523(4) 6 ?
C23 S1 1.720(5) 6 ?
C23 S1 1.720(5) . ?
S1 S1 0.997(3) 6 ?
S1 O2 1.402(2) . ?
S1 O1 1.421(4) . ?
S1 O3 1.467(3) . ?
S1 F3 1.907(4) 6 ?
O1 F3 1.465(6) 6 ?
O2 S1 1.402(2) 6 ?
O3 S1 1.467(3) 6 ?
F3 O1 1.465(6) 6 ?
F3 S1 1.907(4) 6 ?
C24 C24 0.782(19) 6_545 ?
C24 F5 1.327(7) . ?
C24 F6 1.329(10) . ?
C24 F4 1.390(7) . ?
C24 S2 1.515(8) 6_545 ?
C24 S2 1.795(8) . ?
C24 O6 1.925(11) 6_545 ?
S2 S2 1.185(4) 6_545 ?
S2 O6 1.428(7) . ?
S2 O4 1.486(3) . ?
S2 C24 1.515(8) 6_545 ?
S2 O5 1.560(3) . ?
S2 F6 1.618(7) 6_545 ?
O4 S2 1.486(3) 6_545 ?
O5 S2 1.560(3) 6_545 ?
O6 F6 0.859(7) 6_545 ?
O6 C24 1.925(11) 6_545 ?
F4 C24 1.390(7) 6_545 ?
F5 C24 1.327(7) 6_545 ?
F6 O6 0.859(7) 6_545 ?
F6 S2 1.618(7) 6_545 ?
