#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306480.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_4306480
loop_
_publ_author_name
'Louise A. Berben'
'Jonas C. Peters'
_publ_section_title
;
Dimanganese and Diiron Complexes of a Binucleating Cyclam Ligand:
Four-Electron, Reversible Oxidation Chemistry at High Potentials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11669
_journal_page_last               11679
_journal_paper_doi               10.1021/ic801289x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26 H51 F9 Mn2 N8 O10 S3'
_chemical_formula_weight         1012.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7548(10)
_cell_length_b                   13.6577(8)
_cell_length_c                   16.9173(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4102.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  SMART
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67812
_diffrn_reflns_theta_full        35.61
_diffrn_reflns_theta_max         35.61
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing Acta. Cryst.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0674
_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)+(0.0775P)²+8.9527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                6566
_reflns_number_total             9304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801289x_si_002_1.cif
_cod_data_source_block           labmn2
_cod_database_code               4306480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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 0.14465(2) 0.10938(2) 0.78046(2) 0.02108(9) Uani 1 1 d . . .
N4 N 0.21997(15) 0.06716(19) 0.8869(2) 0.0441(7) Uani 1 1 d . . .
N2 N 0.0525(2) 0.0927(2) 0.68665(19) 0.0281(6) Uani 0.818(4) 1 d P . 1
N1 N 0.05928(16) 0.0506(2) 0.8679(2) 0.0275(5) Uani 0.818(4) 1 d P . 1
N3 N 0.16608(17) -0.0440(2) 0.7299(2) 0.0372(7) Uani 0.818(4) 1 d P . 1
C1 C -0.0275(2) 0.1103(3) 0.7092(3) 0.0386(8) Uani 0.818(4) 1 d P . 1
H1A H -0.0600 0.0899 0.6646 0.046 Uiso 0.818(4) 1 calc PR . 1
H1B H -0.0347 0.1815 0.7168 0.046 Uiso 0.818(4) 1 calc PR . 1
C2 C -0.01771(19) 0.0911(3) 0.8600(2) 0.0359(7) Uani 0.818(4) 1 d P . 1
H2A H -0.0153 0.1636 0.8607 0.043 Uiso 0.818(4) 1 calc PR . 1
H2B H -0.0487 0.0697 0.9054 0.043 Uiso 0.818(4) 1 calc PR . 1
C3 C -0.05426(19) 0.0575(3) 0.7839(2) 0.0357(8) Uani 0.818(4) 1 d P . 1
H3A H -0.1094 0.0665 0.7887 0.043 Uiso 0.818(4) 1 calc PR . 1
H3B H -0.0447 -0.0134 0.7775 0.043 Uiso 0.818(4) 1 calc PR . 1
C14 C 0.2616(2) 0.1605(3) 0.9002(2) 0.0343(8) Uani 0.818(4) 1 d P . 1
H4A H 0.3015 0.1668 0.8596 0.041 Uiso 0.818(4) 1 calc PR . 1
H4B H 0.2865 0.1577 0.9526 0.041 Uiso 0.818(4) 1 calc PR . 1
C5 C 0.0591(2) -0.0034(3) 0.6467(2) 0.0390(8) Uani 0.818(4) 1 d P . 1
H5A H 0.0409 0.0024 0.5916 0.047 Uiso 0.818(4) 1 calc PR . 1
H5B H 0.0272 -0.0520 0.6743 0.047 Uiso 0.818(4) 1 calc PR . 1
C6 C 0.1399(3) -0.0379(4) 0.6465(3) 0.0444(10) Uani 0.818(4) 1 d P . 1
H6A H 0.1435 -0.1030 0.6210 0.053 Uiso 0.818(4) 1 calc PR . 1
H6B H 0.1717 0.0086 0.6165 0.053 Uiso 0.818(4) 1 calc PR . 1
C7 C 0.0930(2) 0.0737(4) 0.9456(2) 0.0465(10) Uani 0.818(4) 1 d P . 1
H7A H 0.0617 0.0457 0.9885 0.056 Uiso 0.818(4) 1 calc PR . 1
H7B H 0.0955 0.1455 0.9530 0.056 Uiso 0.818(4) 1 calc PR . 1
C8 C 0.2408(3) -0.0874(4) 0.7401(4) 0.0649(17) Uani 0.818(4) 1 d P . 1
H8A H 0.2790 -0.0443 0.7154 0.078 Uiso 0.818(4) 1 calc PR . 1
H8B H 0.2425 -0.1514 0.7127 0.078 Uiso 0.818(4) 1 calc PR . 1
C9 C 0.2602(3) -0.1018(4) 0.8270(5) 0.0714(19) Uani 0.818(4) 1 d P . 1
H9A H 0.3022 -0.1491 0.8309 0.086 Uiso 0.818(4) 1 calc PR . 1
H9B H 0.2161 -0.1310 0.8539 0.086 Uiso 0.818(4) 1 calc PR . 1
C10 C 0.2826(2) -0.0074(4) 0.8710(4) 0.0565(14) Uani 0.818(4) 1 d P . 1
H10A H 0.3049 -0.0263 0.9225 0.068 Uiso 0.818(4) 1 calc PR . 1
H10B H 0.3225 0.0256 0.8401 0.068 Uiso 0.818(4) 1 calc PR . 1
C4 C 0.1719(3) 0.0301(4) 0.9486(3) 0.0557(14) Uani 0.818(4) 1 d P . 1
H11A H 0.1949 0.0451 1.0005 0.067 Uiso 0.818(4) 1 calc PR . 1
H11B H 0.1684 -0.0419 0.9437 0.067 Uiso 0.818(4) 1 calc PR . 1
C13 C 0.2119(3) 0.2500 0.8970(3) 0.0277(9) Uani 0.818(4) 2 d SP . 1
O16 O 0.1618(4) 0.2500 0.8320(4) 0.0159(9) Uani 0.818(4) 2 d SP . 1
S1 S 0.26668(5) 0.2500 0.67248(5) 0.02119(15) Uani 1 2 d S . .
S3 S -0.01813(5) 0.2500 0.51651(5) 0.02915(19) Uani 1 2 d S . .
S2 S 1.03036(6) 0.7500 0.86844(6) 0.0314(2) Uani 1 2 d S . .
O2 O 0.04627(17) 0.2500 0.57048(17) 0.0327(6) Uani 1 2 d S . .
O4 O 0.33951(19) 0.2500 0.7078(2) 0.0522(10) Uani 1 2 d S . .
O5 O 0.22472(16) 0.16106(17) 0.68463(14) 0.0469(6) Uani 1 1 d . . .
O1 O -0.06095(14) 0.1610(2) 0.51595(14) 0.0478(6) Uani 1 1 d . . .
F2 F 0.9184(2) 0.7500 0.7684(2) 0.099(2) Uani 1 2 d S . .
O3 O 1.05801(18) 0.83680(18) 0.8331(2) 0.0700(10) Uani 1 1 d . . .
C24 C 0.9305(3) 0.7500 0.8442(3) 0.0442(11) Uani 1 2 d S . .
F1 F 0.89571(17) 0.8270(3) 0.8739(2) 0.0950(11) Uani 1 1 d . . .
F3 F 0.32493(17) 0.17175(17) 0.54654(14) 0.0635(7) Uani 1 1 d . . .
C27 C 0.2837(3) 0.2500 0.5658(3) 0.0421(10) Uani 1 2 d S . .
F4 F 0.2231(3) 0.2500 0.5263(2) 0.117(2) Uani 1 2 d S . .
F5 F -0.02296(16) 0.2500 0.36190(14) 0.0393(6) Uani 1 2 d S . .
F6 F 0.07138(12) 0.17131(15) 0.41081(12) 0.0465(5) Uani 1 1 d . . .
C34 C 0.0276(2) 0.2500 0.4200(2) 0.0291(7) Uani 1 2 d S . .
O6 O 1.0290(3) 0.7500 0.9530(3) 0.092(2) Uani 1 2 d S . .
N3A N 0.2045(7) -0.0354(9) 0.7668(7) 0.026(2) Uiso 0.182(4) 1 d P . 2
C1A C -0.0181(11) 0.0797(13) 0.7798(10) 0.034(3) Uiso 0.182(4) 1 d P . 2
C2A C 0.2765(9) -0.0384(13) 0.8167(10) 0.034(3) Uiso 0.182(4) 1 d P . 2
C3A C 0.1127(9) 0.0184(13) 0.6127(10) 0.034(3) Uiso 0.182(4) 1 d P . 2
C4A C 0.0061(12) 0.0397(15) 0.7009(12) 0.045(4) Uiso 0.182(4) 1 d P . 2
C5A C 0.2233(10) -0.0635(14) 0.6865(11) 0.037(3) Uiso 0.182(4) 1 d P . 2
N1A N 0.0473(7) 0.0570(10) 0.8386(8) 0.023(3) Uiso 0.182(4) 1 d P . 2
C6A C 0.1517(11) -0.0737(17) 0.6380(13) 0.038(4) Uiso 0.182(4) 1 d P . 2
C7A C 0.2511(13) -0.0070(17) 0.9024(13) 0.045(4) Uiso 0.182(4) 1 d P . 2
C8A C 0.0300(11) 0.0910(15) 0.9182(12) 0.042(4) Uiso 0.182(4) 1 d P . 2
C9A C 0.0855(10) 0.0390(14) 0.9744(11) 0.035(3) Uiso 0.182(4) 1 d P . 2
C14A C 0.2349(9) 0.1598(11) 0.9313(9) 0.025(3) Uiso 0.182(4) 1 d P . 2
C13A C 0.2311(14) 0.2500 0.8749(15) 0.025(5) Uiso 0.182(4) 2 d SP . 2
O16A O 0.169(3) 0.2500 0.825(3) 0.048(14) Uiso 0.182(4) 2 d SP . 2
N2A N 0.0805(10) 0.0813(13) 0.6761(10) 0.034(4) Uiso 0.182(4) 1 d P . 2
C10A C 0.1627(12) 0.0880(16) 0.9850(12) 0.044(4) Uiso 0.182(4) 1 d P . 2
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'
Mn Mn 0.3368 0.7283 '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'
F F 0.0171 0.0103 '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
O16A Mn1 N1A 108.2(15) . . ?
O16A Mn1 O16 4.8(16) . . ?
N1A Mn1 O16 103.4(4) . . ?
O16A Mn1 N2A 124.7(13) . . ?
N1A Mn1 N2A 83.5(6) . . ?
O16 Mn1 N2A 125.2(5) . . ?
O16A Mn1 N3A 137.5(13) . . ?
N1A Mn1 N3A 97.8(5) . . ?
O16 Mn1 N3A 139.9(4) . . ?
N2A Mn1 N3A 90.5(6) . . ?
O16A Mn1 N1 103.2(14) . . ?
N1A Mn1 N1 13.8(4) . . ?
O16 Mn1 N1 98.5(2) . . ?
N2A Mn1 N1 96.9(5) . . ?
N3A Mn1 N1 94.1(3) . . ?
O16A Mn1 O5 80.9(14) . . ?
N1A Mn1 O5 161.9(4) . . ?
O16 Mn1 O5 85.6(2) . . ?
N2A Mn1 O5 78.4(5) . . ?
N3A Mn1 O5 84.5(3) . . ?
N1 Mn1 O5 175.05(11) . . ?
O16A Mn1 N2 119.1(12) . . ?
N1A Mn1 N2 72.8(4) . . ?
O16 Mn1 N2 118.37(15) . . ?
N2A Mn1 N2 13.7(4) . . ?
N3A Mn1 N2 100.2(3) . . ?
N1 Mn1 N2 86.52(12) . . ?
O5 Mn1 N2 89.05(12) . . ?
O16A Mn1 N3 158.5(14) . . ?
N1A Mn1 N3 90.0(4) . . ?
O16 Mn1 N3 162.1(2) . . ?
N2A Mn1 N3 67.4(5) . . ?
N3A Mn1 N3 23.6(3) . . ?
N1 Mn1 N3 91.78(12) . . ?
O5 Mn1 N3 85.05(10) . . ?
N2 Mn1 N3 76.66(12) . . ?
O16A Mn1 N4 80.2(12) . . ?
N1A Mn1 N4 91.5(4) . . ?
O16 Mn1 N4 79.85(15) . . ?
N2A Mn1 N4 155.0(5) . . ?
N3A Mn1 N4 65.8(3) . . ?
N1 Mn1 N4 77.88(11) . . ?
O5 Mn1 N4 105.74(11) . . ?
N2 Mn1 N4 157.86(10) . . ?
N3 Mn1 N4 88.10(12) . . ?
C7A N4 C4 79.4(11) . . ?
C7A N4 C14 117.8(11) . . ?
C4 N4 C14 119.0(4) . . ?
C7A N4 C14A 122.1(12) . . ?
C4 N4 C14A 92.2(7) . . ?
C14 N4 C14A 27.4(6) . . ?
C7A N4 C10 29.5(11) . . ?
C4 N4 C10 108.9(4) . . ?
C14 N4 C10 103.6(3) . . ?
C14A N4 C10 121.5(6) . . ?
C7A N4 C10A 100.3(13) . . ?
C4 N4 C10A 29.9(6) . . ?
C14 N4 C10A 90.3(7) . . ?
C14A N4 C10A 63.0(9) . . ?
C10 N4 C10A 128.3(7) . . ?
C7A N4 Mn1 130.9(11) . . ?
C4 N4 Mn1 108.0(2) . . ?
C14 N4 Mn1 101.01(17) . . ?
C14A N4 Mn1 106.4(6) . . ?
C10 N4 Mn1 116.6(3) . . ?
C10A N4 Mn1 108.8(6) . . ?
C5 N2 C1 109.6(3) . . ?
C5 N2 Mn1 110.4(2) . . ?
C1 N2 Mn1 119.2(2) . . ?
C7 N1 C2 112.0(3) . . ?
C7 N1 Mn1 103.5(2) . . ?
C2 N1 Mn1 115.2(2) . . ?
C8 N3 C6 114.7(4) . . ?
C8 N3 Mn1 118.4(3) . . ?
C6 N3 Mn1 104.5(3) . . ?
N2 C1 C3 115.6(3) . . ?
N1 C2 C3 111.1(3) . . ?
C2 C3 C1 115.2(3) . . ?
N4 C14 C13 113.4(3) . . ?
N2 C5 C6 110.7(3) . . ?
N3 C6 C5 108.2(3) . . ?
N1 C7 C4 108.6(4) . . ?
N3 C8 C9 111.7(5) . . ?
C8 C9 C10 114.7(5) . . ?
N4 C10 C9 117.0(3) . . ?
N4 C4 C7 112.6(3) . . ?
O16 C13 C14 113.3(3) . 7_565 ?
O16 C13 C14 113.3(3) . . ?
C14 C13 C14 108.2(4) 7_565 . ?
C13 O16 Mn1 114.08(15) . . ?
C13 O16 Mn1 114.08(15) . 7_565 ?
Mn1 O16 Mn1 128.6(3) . 7_565 ?
O4 S1 O5 114.19(14) . . ?
O4 S1 O5 114.19(14) . 7_565 ?
O5 S1 O5 115.1(2) . 7_565 ?
O4 S1 C27 105.3(2) . . ?
O5 S1 C27 103.07(13) . . ?
O5 S1 C27 103.07(13) 7_565 . ?
O1 S3 O1 115.9(2) . 7_565 ?
O1 S3 O2 114.75(12) . . ?
O1 S3 O2 114.75(12) 7_565 . ?
O1 S3 C34 103.32(12) . . ?
O1 S3 C34 103.32(12) 7_565 . ?
O2 S3 C34 102.16(18) . . ?
O3 S2 O3 113.7(3) 7_575 . ?
O3 S2 O6 115.37(19) 7_575 . ?
O3 S2 O6 115.37(19) . . ?
O3 S2 C24 104.04(16) 7_575 . ?
O3 S2 C24 104.04(16) . . ?
O6 S2 C24 102.0(3) . . ?
S1 O5 Mn1 133.53(13) . . ?
F2 C24 F1 107.3(3) . 7_575 ?
F2 C24 F1 107.3(3) . . ?
F1 C24 F1 105.7(5) 7_575 . ?
F2 C24 S2 112.6(4) . . ?
F1 C24 S2 111.7(3) 7_575 . ?
F1 C24 S2 111.7(3) . . ?
F4 C27 F3 109.7(3) . . ?
F4 C27 F3 109.7(3) . 7_565 ?
F3 C27 F3 106.2(4) . 7_565 ?
F4 C27 S1 112.4(4) . . ?
F3 C27 S1 109.3(3) . . ?
F3 C27 S1 109.3(3) 7_565 . ?
F5 C34 F6 107.8(2) . 7_565 ?
F5 C34 F6 107.8(2) . . ?
F6 C34 F6 107.1(3) 7_565 . ?
F5 C34 S3 111.2(3) . . ?
F6 C34 S3 111.3(2) 7_565 . ?
F6 C34 S3 111.3(2) . . ?
C5A N3A C2A 108.4(12) . . ?
C5A N3A Mn1 115.9(10) . . ?
C2A N3A Mn1 111.1(9) . . ?
C4A C1A N1A 106.2(14) . . ?
N3A C2A C7A 105.1(14) . . ?
N2A C3A C6A 117.1(15) . . ?
N2A C4A C1A 111.3(17) . . ?
N3A C5A C6A 109.6(15) . . ?
C8A N1A C1A 111.6(13) . . ?
C8A N1A Mn1 119.6(11) . . ?
C1A N1A Mn1 104.1(10) . . ?
C3A C6A C5A 117.7(18) . . ?
N4 C7A C2A 99.4(16) . . ?
N1A C8A C9A 106.7(15) . . ?
C10A C9A C8A 116.2(17) . . ?
N4 C14A C13A 110.7(12) . . ?
N4 C14A C10A 71.0(10) . . ?
C13A C14A C10A 133.5(15) . . ?
O16A C13A C14A 114.0(16) . 7_565 ?
O16A C13A C14A 114.0(16) . . ?
C14A C13A C14A 104.3(18) 7_565 . ?
C13A O16A Mn1 112.5(13) . . ?
C13A O16A Mn1 112.5(13) . 7_565 ?
Mn1 O16A Mn1 131(3) . 7_565 ?
C3A N2A C4A 108.8(15) . . ?
C3A N2A Mn1 119.6(12) . . ?
C4A N2A Mn1 107.8(12) . . ?
C9A C10A C14A 142.3(16) . . ?
C9A C10A N4 107.5(14) . . ?
C14A C10A N4 46.0(7) . . ?
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 O16A 2.11(2) . ?
Mn1 N1A 2.113(13) . ?
Mn1 O16 2.131(3) . ?
Mn1 N2A 2.136(17) . ?
Mn1 N3A 2.256(12) . ?
Mn1 N1 2.265(3) . ?
Mn1 O5 2.269(2) . ?
Mn1 N2 2.291(3) . ?
Mn1 N3 2.294(3) . ?
Mn1 N4 2.316(3) . ?
N4 C7A 1.18(2) . ?
N4 C4 1.439(5) . ?
N4 C14 1.491(4) . ?
N4 C14A 1.495(15) . ?
N4 C10 1.531(5) . ?
N4 C10A 1.97(2) . ?
N2 C5 1.481(5) . ?
N2 C1 1.490(5) . ?
N1 C7 1.479(5) . ?
N1 C2 1.481(4) . ?
N3 C8 1.464(5) . ?
N3 C6 1.488(6) . ?
C1 C3 1.530(5) . ?
C2 C3 1.513(6) . ?
C14 C13 1.509(5) . ?
C5 C6 1.509(6) . ?
C7 C4 1.523(7) . ?
C8 C9 1.523(10) . ?
C9 C10 1.541(8) . ?
C13 O16 1.414(7) . ?
C13 C14 1.509(5) 7_565 ?
O16 Mn1 2.131(3) 7_565 ?
S1 O4 1.425(3) . ?
S1 O5 1.440(2) . ?
S1 O5 1.440(2) 7_565 ?
S1 C27 1.830(4) . ?
S3 O1 1.433(2) . ?
S3 O1 1.433(2) 7_565 ?
S3 O2 1.463(3) . ?
S3 C34 1.823(4) . ?
S2 O3 1.416(3) 7_575 ?
S2 O3 1.416(3) . ?
S2 O6 1.430(5) . ?
S2 C24 1.820(5) . ?
F2 C24 1.301(5) . ?
C24 F1 1.318(4) 7_575 ?
C24 F1 1.318(4) . ?
F3 C27 1.336(4) . ?
C27 F4 1.267(7) . ?
C27 F3 1.336(4) 7_565 ?
F5 C34 1.331(5) . ?
F6 C34 1.336(3) . ?
C34 F6 1.336(3) 7_565 ?
N3A C5A 1.45(2) . ?
N3A C2A 1.53(2) . ?
C1A C4A 1.50(3) . ?
C1A N1A 1.56(2) . ?
C2A C7A 1.58(3) . ?
C3A N2A 1.49(2) . ?
C3A C6A 1.50(3) . ?
C4A N2A 1.50(3) . ?
C5A C6A 1.52(3) . ?
N1A C8A 1.46(2) . ?
C8A C9A 1.54(3) . ?
C9A C10A 1.54(3) . ?
C14A C13A 1.56(2) . ?
C14A C10A 1.85(3) . ?
C13A O16A 1.38(5) . ?
C13A C14A 1.56(2) 7_565 ?
O16A Mn1 2.11(2) 7_565 ?
