#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301136.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_4301136
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            'C106 H90 F12 Mn2 N24 O12 S4'
_chemical_formula_weight         2358.14
_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                 117.056(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8238(13)
_cell_length_b                   20.2114(7)
_cell_length_c                   15.1437(8)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.6487
_cell_measurement_theta_min      2.8282
_cell_volume                     5403.6(6)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19878
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.8681
_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    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+1.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2896
_reflns_number_total             6541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801770n_si_001_10.cif
_cod_data_source_block           10
_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        5403.6(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4301136
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 1.0000 1.0000 1.0000 0.0289(2) Uani 1 4 d S . .
Mn2 Mn 0.0000 0.5000 0.0000 0.0403(2) Uani 1 4 d S . .
N1 N 0.96360(11) 0.92010(9) 0.88709(14) 0.0332(5) Uani 1 1 d . . .
N2 N 0.88992(11) 0.85153(9) 0.76867(14) 0.0344(5) Uani 1 1 d . . .
N3 N 0.56111(12) 0.77779(9) 0.43269(16) 0.0403(5) Uani 1 1 d . . .
N4 N 0.49317(11) 0.74720(9) 0.36568(15) 0.0409(5) Uani 1 1 d . . .
N5 N 0.16456(11) 0.65763(9) 0.04908(15) 0.0379(5) Uani 1 1 d . . .
N6 N 0.07472(11) 0.58121(10) -0.00389(16) 0.0425(6) Uani 1 1 d . . .
C1 C 0.89361(13) 0.90341(10) 0.82655(17) 0.0325(6) Uani 1 1 d . . .
H1A H 0.8504 0.9255 0.8238 0.039 Uiso 1 1 calc R . .
C2 C 0.96301(15) 0.83318(12) 0.79451(19) 0.0475(7) Uani 1 1 d . . .
H2A H 0.9792 0.7980 0.7671 0.057 Uiso 1 1 calc R . .
C3 C 1.00732(14) 0.87514(12) 0.86675(19) 0.0447(7) Uani 1 1 d . . .
H3A H 1.0611 0.8740 0.8992 0.054 Uiso 1 1 calc R . .
C4 C 0.82159(14) 0.82177(11) 0.69547(18) 0.0338(6) Uani 1 1 d . . .
C5 C 0.76224(14) 0.86174(11) 0.63374(18) 0.0410(7) Uani 1 1 d . . .
H5A H 0.7679 0.9085 0.6377 0.049 Uiso 1 1 calc R . .
C6 C 0.69520(14) 0.83404(11) 0.56681(18) 0.0420(7) Uani 1 1 d . . .
H6A H 0.6547 0.8619 0.5246 0.050 Uiso 1 1 calc R . .
C7 C 0.68569(14) 0.76556(11) 0.55992(18) 0.0332(6) Uani 1 1 d . . .
C8 C 0.74690(15) 0.72626(11) 0.62011(18) 0.0384(7) Uani 1 1 d . . .
H8A H 0.7423 0.6795 0.6146 0.046 Uiso 1 1 calc R . .
C9 C 0.81442(13) 0.75400(11) 0.68781(17) 0.0378(6) Uani 1 1 d . . .
H9A H 0.8557 0.7265 0.7289 0.045 Uiso 1 1 calc R . .
C10 C 0.61161(14) 0.73652(11) 0.48933(18) 0.0369(6) Uani 1 1 d . . .
C11 C 0.60119(14) 0.66331(11) 0.49043(19) 0.0494(8) Uani 1 1 d . . .
H11A H 0.5501 0.6514 0.4404 0.074 Uiso 1 1 calc R . .
H11B H 0.6081 0.6497 0.5561 0.074 Uiso 1 1 calc R . .
H11C H 0.6386 0.6408 0.4755 0.074 Uiso 1 1 calc R . .
C12 C 0.44008(15) 0.85998(11) 0.3320(2) 0.0615(8) Uani 1 1 d . . .
H12A H 0.4907 0.8731 0.3822 0.092 Uiso 1 1 calc R . .
H12B H 0.4024 0.8733 0.3537 0.092 Uiso 1 1 calc R . .
H12C H 0.4288 0.8816 0.2689 0.092 Uiso 1 1 calc R . .
C13 C 0.43749(15) 0.78623(11) 0.31878(19) 0.0368(6) Uani 1 1 d . . .
C14 C 0.36652(13) 0.75318(12) 0.24684(17) 0.0345(6) Uani 1 1 d . . .
C15 C 0.30206(16) 0.78918(11) 0.1872(2) 0.0437(7) Uani 1 1 d . . .
H15A H 0.3034 0.8361 0.1920 0.052 Uiso 1 1 calc R . .
C16 C 0.23585(14) 0.75847(12) 0.12118(18) 0.0418(7) Uani 1 1 d . . .
H16A H 0.1923 0.7840 0.0811 0.050 Uiso 1 1 calc R . .
C17 C 0.23372(14) 0.69051(12) 0.11418(18) 0.0355(6) Uani 1 1 d . . .
C18 C 0.29754(14) 0.65368(12) 0.17064(19) 0.0407(7) Uani 1 1 d . . .
H18A H 0.2964 0.6069 0.1638 0.049 Uiso 1 1 calc R . .
C19 C 0.36303(14) 0.68474(11) 0.23709(18) 0.0385(6) Uani 1 1 d . . .
H19A H 0.4064 0.6589 0.2768 0.046 Uiso 1 1 calc R . .
C20 C 0.14219(14) 0.59785(11) 0.0666(2) 0.0432(7) Uani 1 1 d . . .
H20A H 0.1715 0.5712 0.1228 0.052 Uiso 1 1 calc R . .
C21 C 0.10725(15) 0.68056(14) -0.0384(2) 0.0510(8) Uani 1 1 d . . .
H21A H 0.1058 0.7214 -0.0702 0.061 Uiso 1 1 calc R . .
C22 C 0.05353(15) 0.63328(13) -0.0695(2) 0.0512(7) Uani 1 1 d . . .
H22A H 0.0072 0.6356 -0.1289 0.061 Uiso 1 1 calc R . .
C23 C 0.7378(3) 1.0000 0.9029(4) 0.0859(15) Uani 1 2 d SDU . .
S1 S 0.82045(7) 0.97537(5) 0.99928(9) 0.0354(3) Uani 0.50 1 d PDU . .
O1 O 0.8092(2) 0.90652(13) 0.9767(3) 0.0404(9) Uani 0.50 1 d PDU . .
O2 O 0.81897(14) 1.0000 1.08941(18) 0.0502(7) Uani 1 2 d SDU . .
O3 O 0.88128(12) 1.0000 0.98345(16) 0.0384(6) Uani 1 2 d SDU . .
F1 F 0.7378(2) 1.07771(16) 0.9186(3) 0.0935(13) Uani 0.50 1 d PDU . .
F2 F 0.67442(15) 1.0000 0.9027(2) 0.1044(10) Uani 1 2 d SDU . .
F3 F 0.73421(13) 1.0000 0.81405(17) 0.0811(8) Uani 1 2 d SDU . .
C24 C -0.1063(3) 0.5000 -0.3471(4) 0.115(2) Uani 1 2 d SDU . .
S2 S -0.12182(8) 0.52913(6) -0.25628(10) 0.0460(4) Uani 0.50 1 d PDU . .
O4 O -0.1145(3) 0.5978(2) -0.2792(4) 0.0601(14) Uani 0.50 1 d PDU . .
O5 O -0.05970(13) 0.5000 -0.16458(18) 0.0495(7) Uani 1 2 d SDU . .
O6 O -0.19555(15) 0.5000 -0.2697(2) 0.0777(9) Uani 1 2 d SDU . .
F4 F -0.1579(2) 0.5000 -0.4405(2) 0.1206(11) Uani 1 2 d SDU . .
F5 F -0.03792(19) 0.5000 -0.3408(2) 0.1080(10) Uani 1 2 d SDU . .
F6 F -0.1118(3) 0.4195(2) -0.3367(4) 0.0933(15) Uani 0.50 1 d PDU . .
C25 C 0.6632(6) 0.5000 0.4812(11) 0.062(3) Uani 0.50 2 d SPU . .
H25A H 0.7217 0.5000 0.5155 0.074 Uiso 0.50 2 d SP . .
C26 C 0.6274(6) 0.5000 0.5386(10) 0.054(3) Uani 0.50 2 d SPU . .
H26A H 0.6550 0.5000 0.6098 0.064 Uiso 0.50 2 d SP . .
C27 C 0.5472(8) 0.5000 0.4917(12) 0.040(4) Uani 0.50 2 d SPU . .
C28 C 0.5067(6) 0.5000 0.3873(10) 0.045(3) Uani 0.50 2 d SPU . .
C29 C 0.5454(7) 0.5000 0.3315(10) 0.037(3) Uani 0.50 2 d SPU . .
H29A H 0.5177 0.5000 0.2589 0.045 Uiso 0.50 2 d SP . .
C30 C 0.6258(6) 0.5000 0.3769(11) 0.044(3) Uani 0.50 2 d SPU . .
H30A H 0.6532 0.5000 0.3379 0.053 Uiso 0.50 2 d SP . .
C31 C 0.4211(8) 0.5000 0.3372(11) 0.070(5) Uani 0.50 2 d SPU . .
H31A H 0.3884 0.5000 0.2609 0.085 Uiso 0.50 2 d SP . .
C32 C 0.3849(5) 0.5000 0.3895(8) 0.048(2) Uani 0.50 2 d SPU . .
H32A H 0.3281 0.5000 0.3577 0.058 Uiso 0.50 2 d SP . .
C33 C 0.4204(9) 0.5000 0.4944(15) 0.048(4) Uani 0.50 2 d SPU . .
C34 C 0.3797(7) 0.5000 0.5547(12) 0.059(3) Uani 0.50 2 d SPU . .
H34A H 0.3230 0.5000 0.5159 0.071 Uiso 0.50 2 d SP . .
C35 C 0.4159(8) 0.5000 0.6514(11) 0.048(4) Uani 0.50 2 d SPU . .
H35A H 0.3852 0.5000 0.6860 0.057 Uiso 0.50 2 d SP . .
C36 C 0.4961(8) 0.5000 0.7026(9) 0.068(4) Uani 0.50 2 d SPDU . .
H36A H 0.5193 0.5000 0.7769 0.082 Uiso 0.50 2 d SP . .
C37 C 0.5401(9) 0.5000 0.6514(8) 0.050(4) Uani 0.50 2 d SPDU . .
H37A H 0.5984 0.5000 0.6877 0.060 Uiso 0.50 2 d SP . .
C38 C 0.5024(6) 0.5000 0.5466(8) 0.039(2) Uani 0.50 2 d SPDU . .
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 180.0 5_777 . ?
N1 Mn1 N1 86.67(9) 5_777 6_575 ?
N1 Mn1 N1 93.33(9) . 6_575 ?
N1 Mn1 N1 93.33(9) 5_777 2_757 ?
N1 Mn1 N1 86.67(9) . 2_757 ?
N1 Mn1 N1 180.000(1) 6_575 2_757 ?
N1 Mn1 O3 92.46(6) 5_777 . ?
N1 Mn1 O3 87.54(6) . . ?
N1 Mn1 O3 87.54(6) 6_575 . ?
N1 Mn1 O3 92.46(6) 2_757 . ?
N1 Mn1 O3 87.54(6) 5_777 5_777 ?
N1 Mn1 O3 92.46(6) . 5_777 ?
N1 Mn1 O3 92.46(6) 6_575 5_777 ?
N1 Mn1 O3 87.54(6) 2_757 5_777 ?
O3 Mn1 O3 180.000(1) . 5_777 ?
O5 Mn2 O5 180.0 . 5_565 ?
O5 Mn2 N6 90.48(7) . 2 ?
O5 Mn2 N6 89.52(7) 5_565 2 ?
O5 Mn2 N6 90.48(7) . 5_565 ?
O5 Mn2 N6 89.52(7) 5_565 5_565 ?
N6 Mn2 N6 94.82(10) 2 5_565 ?
O5 Mn2 N6 89.52(7) . . ?
O5 Mn2 N6 90.48(7) 5_565 . ?
N6 Mn2 N6 85.18(10) 2 . ?
N6 Mn2 N6 180.0 5_565 . ?
O5 Mn2 N6 89.52(7) . 6_565 ?
O5 Mn2 N6 90.48(7) 5_565 6_565 ?
N6 Mn2 N6 180.0 2 6_565 ?
N6 Mn2 N6 85.18(10) 5_565 6_565 ?
N6 Mn2 N6 94.82(10) . 6_565 ?
C1 N1 C3 104.2(2) . . ?
C1 N1 Mn1 126.51(16) . . ?
C3 N1 Mn1 129.20(16) . . ?
C1 N2 C2 106.7(2) . . ?
C1 N2 C4 125.6(2) . . ?
C2 N2 C4 127.7(2) . . ?
C10 N3 N4 113.29(18) . . ?
C13 N4 N3 115.5(2) . . ?
C20 N5 C21 106.8(2) . . ?
C20 N5 C17 125.0(2) . . ?
C21 N5 C17 128.1(2) . . ?
C20 N6 C22 104.7(2) . . ?
C20 N6 Mn2 127.38(18) . . ?
C22 N6 Mn2 126.45(16) . . ?
N1 C1 N2 112.5(2) . . ?
N1 C1 H1A 123.8 . . ?
N2 C1 H1A 123.8 . . ?
C3 C2 N2 106.0(2) . . ?
C3 C2 H2A 127.0 . . ?
N2 C2 H2A 127.0 . . ?
C2 C3 N1 110.6(2) . . ?
C2 C3 H3A 124.7 . . ?
N1 C3 H3A 124.7 . . ?
C9 C4 C5 120.1(2) . . ?
C9 C4 N2 120.5(2) . . ?
C5 C4 N2 119.4(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C10 121.9(2) . . ?
C6 C7 C10 120.1(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C4 C9 C8 119.6(2) . . ?
C4 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N3 C10 C7 116.0(2) . . ?
N3 C10 C11 125.4(2) . . ?
C7 C10 C11 118.6(2) . . ?
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 114.8(2) . . ?
N4 C13 C12 124.8(2) . . ?
C14 C13 C12 120.4(2) . . ?
C15 C14 C19 117.8(2) . . ?
C15 C14 C13 121.6(2) . . ?
C19 C14 C13 120.6(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 N5 120.0(2) . . ?
C18 C17 N5 119.7(2) . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H19A 119.5 . . ?
C14 C19 H19A 119.5 . . ?
N6 C20 N5 111.7(2) . . ?
N6 C20 H20A 124.1 . . ?
N5 C20 H20A 124.1 . . ?
C22 C21 N5 105.9(2) . . ?
C22 C21 H21A 127.1 . . ?
N5 C21 H21A 127.1 . . ?
C21 C22 N6 110.9(2) . . ?
C21 C22 H22A 124.6 . . ?
N6 C22 H22A 124.6 . . ?
F2 C23 F3 114.2(4) . . ?
F2 C23 F1 86.1(2) . . ?
F3 C23 F1 98.6(2) . . ?
F2 C23 S1 125.1(3) . . ?
F3 C23 S1 117.4(3) . . ?
F1 C23 S1 103.1(3) . . ?
O3 S1 O1 110.67(16) . . ?
O3 S1 O2 114.56(14) . . ?
O1 S1 O2 119.21(17) . . ?
O3 S1 C23 108.24(18) . . ?
O1 S1 C23 95.46(17) . . ?
O2 S1 C23 106.29(19) . . ?
S1 O3 Mn1 154.85(10) . . ?
F5 C24 F4 110.5(5) . . ?
F5 C24 F6 96.0(3) . . ?
F4 C24 F6 92.9(3) . . ?
F5 C24 S2 121.1(4) . . ?
F4 C24 S2 123.2(4) . . ?
F6 C24 S2 103.2(3) . . ?
O4 S2 O5 117.9(2) . . ?
O4 S2 O6 122.6(2) . . ?
O5 S2 O6 108.13(15) . . ?
O4 S2 C24 93.7(2) . . ?
O5 S2 C24 104.3(2) . . ?
O6 S2 C24 106.7(2) . . ?
S2 O5 Mn2 146.71(13) . . ?
C26 C25 C30 124.0(11) . . ?
C26 C25 H25A 118.3 . . ?
C30 C25 H25A 117.7 . . ?
C25 C26 C27 118.4(15) . . ?
C25 C26 H26A 121.7 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 120.0(17) . . ?
C28 C27 C38 116.9(14) . . ?
C26 C27 C38 123.1(15) . . ?
C29 C28 C27 119.8(11) . . ?
C29 C28 C31 120.3(14) . . ?
C27 C28 C31 120.0(16) . . ?
C28 C29 C30 121.2(13) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 118.5 . . ?
C25 C30 C29 116.6(14) . . ?
C25 C30 H30A 121.9 . . ?
C29 C30 H30A 121.5 . . ?
C32 C31 C28 120.2(13) . . ?
C32 C31 H31A 116.4 . . ?
C28 C31 H31A 123.3 . . ?
C31 C32 C33 123.9(12) . . ?
C31 C32 H32A 121.5 . . ?
C33 C32 H32A 114.6 . . ?
C32 C33 C38 118.3(17) . . ?
C32 C33 C34 124.3(15) . . ?
C38 C33 C34 117.3(16) . . ?
C35 C34 C33 121.4(13) . . ?
C35 C34 H34A 123.6 . . ?
C33 C34 H34A 115.0 . . ?
C34 C35 C36 121.4(15) . . ?
C34 C35 H35A 116.6 . . ?
C36 C35 H35A 122.0 . . ?
C37 C36 C35 121.4(13) . . ?
C37 C36 H36A 122.4 . . ?
C35 C36 H36A 116.1 . . ?
C36 C37 C38 118.4(13) . . ?
C36 C37 H37A 122.2 . . ?
C38 C37 H37A 119.4 . . ?
C37 C38 C33 120.1(15) . . ?
C37 C38 C27 119.3(11) . . ?
C33 C38 C27 120.6(15) . . ?
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 2.2203(18) 5_777 ?
Mn1 N1 2.2203(18) . ?
Mn1 N1 2.2203(18) 6_575 ?
Mn1 N1 2.2203(18) 2_757 ?
Mn1 O3 2.251(2) . ?
Mn1 O3 2.251(2) 5_777 ?
Mn2 O5 2.220(2) . ?
Mn2 O5 2.220(2) 5_565 ?
Mn2 N6 2.230(2) 2 ?
Mn2 N6 2.230(2) 5_565 ?
Mn2 N6 2.230(2) . ?
Mn2 N6 2.230(2) 6_565 ?
N1 C1 1.312(3) . ?
N1 C3 1.384(3) . ?
N2 C1 1.347(3) . ?
N2 C2 1.369(3) . ?
N2 C4 1.435(3) . ?
N3 C10 1.285(3) . ?
N3 N4 1.408(3) . ?
N4 C13 1.277(3) . ?
N5 C20 1.354(3) . ?
N5 C21 1.375(3) . ?
N5 C17 1.436(3) . ?
N6 C20 1.320(3) . ?
N6 C22 1.376(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.346(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.377(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.372(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(3) . ?
C7 C10 1.489(3) . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.495(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.502(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.489(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(3) . ?
C18 C19 1.380(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.346(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 F2 1.254(4) . ?
C23 F3 1.314(5) . ?
C23 F1 1.588(4) . ?
C23 S1 1.700(5) . ?
S1 O3 1.422(2) . ?
S1 O1 1.426(3) . ?
S1 O2 1.466(2) . ?
C24 F5 1.314(5) . ?
C24 F4 1.315(5) . ?
C24 F6 1.643(4) . ?
C24 S2 1.649(5) . ?
S2 O4 1.454(4) . ?
S2 O5 1.495(2) . ?
S2 O6 1.501(3) . ?
C25 C26 1.349(19) . ?
C25 C30 1.406(19) . ?
C25 H25A 1.0322 . ?
C26 C27 1.416(16) . ?
C26 H26A 0.9626 . ?
C27 C28 1.41(2) . ?
C27 C38 1.47(2) . ?
C28 C29 1.376(19) . ?
C28 C31 1.512(16) . ?
C29 C30 1.418(15) . ?
C29 H29A 0.9795 . ?
C30 H30A 0.9684 . ?
C31 C32 1.288(17) . ?
C31 H31A 1.0355 . ?
C32 C33 1.42(2) . ?
C32 H32A 1.0025 . ?
C33 C38 1.449(17) . ?
C33 C34 1.47(3) . ?
C34 C35 1.31(2) . ?
C34 H34A 1.0034 . ?
C35 C36 1.417(15) . ?
C35 H35A 0.9662 . ?
C36 C37 1.406(10) . ?
C36 H36A 1.0043 . ?
C37 C38 1.413(9) . ?
C37 H37A 1.0293 . ?
