#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004699.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_7004699
loop_
_publ_author_name
'Liu, Xinfang'
'Liu, Wenlong'
'Lee, Kyungjin'
'Park, Mira'
'Ri, Hyeong-Cheol'
'Kim, Ghyung Hwa'
'Lah, Myoung Soo'
_publ_section_title
;
 A dodecanuclear metallamacrocycle having a multidentate bridging
 ligand in two different binding modes
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6579
_journal_page_last               6583
_journal_paper_doi               10.1039/b810711d
_journal_year                    2008
_chemical_formula_moiety         'C204 H192 Mn12 N24 O66'
_chemical_formula_sum            'C230 H294 Mn12 N24 O82'
_chemical_formula_weight         5366.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   29.040(4)
_cell_length_b                   29.040(4)
_cell_length_c                   26.733(5)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      1.09
_cell_volume                     19524(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25353
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8394
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0656
_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)+(0.1197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                4103
_reflns_number_total             9406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810711d.txt
_cod_data_source_block           p7_13ro
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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      R-3
_cod_database_code               7004699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1A Mn 0.68023(2) 0.05249(3) 0.34106(3) 0.0681(2) Uani 1 1 d . . .
O1A O 0.67119(11) -0.01566(11) 0.33337(13) 0.0744(9) Uani 1 1 d . . .
O2A O 0.83739(11) 0.08815(11) 0.33945(12) 0.0689(8) Uani 1 1 d . A .
O3A O 0.70124(11) 0.12383(11) 0.35955(12) 0.0706(8) Uani 1 1 d . . .
O4A O 0.77499(12) 0.23917(12) 0.30192(15) 0.0801(9) Uani 1 1 d . . .
O5A O 0.76359(13) 0.17477(13) 0.46262(14) 0.0836(9) Uani 1 1 d . . .
N1A N 0.75655(13) 0.08288(13) 0.34202(15) 0.0658(10) Uani 1 1 d . . .
N2A N 0.78512(13) 0.13716(13) 0.35592(14) 0.0633(9) Uani 1 1 d . A .
C1A C 0.70646(19) -0.03035(17) 0.32452(17) 0.0696(12) Uani 1 1 d . . .
C2A C 0.76154(17) 0.00355(16) 0.32537(18) 0.0669(12) Uani 1 1 d . . .
C3A C 0.7951(2) -0.01719(18) 0.31720(18) 0.0750(13) Uani 1 1 d . . .
H3A H 0.8325 0.0061 0.3179 0.090 Uiso 1 1 calc R . .
C4A C 0.7755(2) -0.07066(18) 0.3081(2) 0.0809(14) Uani 1 1 d . . .
H4A H 0.7988 -0.0843 0.3032 0.097 Uiso 1 1 calc R . .
C5A C 0.7218(2) -0.10311(18) 0.30643(19) 0.0771(14) Uani 1 1 d . . .
H5A H 0.7077 -0.1398 0.2994 0.092 Uiso 1 1 calc R . .
C6A C 0.6871(2) -0.08449(18) 0.31461(18) 0.0739(13) Uani 1 1 d . . .
H6A H 0.6498 -0.1084 0.3136 0.089 Uiso 1 1 calc R . .
C7A C 0.78637(16) 0.06047(17) 0.33657(18) 0.0662(12) Uani 1 1 d . . .
C8A C 0.75243(17) 0.15469(17) 0.36499(18) 0.0668(12) Uani 1 1 d . . .
C9A C 0.77154(16) 0.20938(18) 0.38267(19) 0.0645(11) Uani 1 1 d . . .
C10A C 0.78169(17) 0.25069(18) 0.3506(2) 0.0724(14) Uani 1 1 d . . .
C11A C 0.7983(2) 0.3018(2) 0.3703(3) 0.0883(16) Uani 1 1 d . . .
H11A H 0.8078 0.3311 0.3486 0.106 Uiso 1 1 calc R . .
C12A C 0.8006(2) 0.3084(2) 0.4207(3) 0.0925(16) Uani 1 1 d . . .
H12A H 0.8100 0.3424 0.4338 0.111 Uiso 1 1 calc R . .
C13A C 0.79002(19) 0.2683(2) 0.4531(2) 0.0854(15) Uani 1 1 d . . .
H13A H 0.7923 0.2740 0.4883 0.103 Uiso 1 1 calc R . .
C14A C 0.77565(18) 0.21796(19) 0.4333(2) 0.0809(15) Uani 1 1 d . . .
C15A C 0.7847(2) 0.28116(18) 0.2677(2) 0.0868(15) Uani 1 1 d . . .
H15A H 0.7579 0.2918 0.2726 0.130 Uiso 1 1 calc R . .
H15B H 0.7827 0.2687 0.2333 0.130 Uiso 1 1 calc R . .
H15C H 0.8202 0.3117 0.2738 0.130 Uiso 1 1 calc R . .
C16A C 0.7678(2) 0.1811(2) 0.5155(2) 0.0999(17) Uani 1 1 d . . .
H16A H 0.8043 0.2080 0.5244 0.150 Uiso 1 1 calc R . .
H16B H 0.7591 0.1471 0.5312 0.150 Uiso 1 1 calc R . .
H16C H 0.7431 0.1924 0.5273 0.150 Uiso 1 1 calc R . .
Mn1B Mn 0.87278(2) 0.16452(2) 0.35476(3) 0.0656(2) Uani 1 1 d . . .
O1B O 0.87931(11) 0.15602(11) 0.42259(13) 0.0718(8) Uani 1 1 d . . .
O2B O 0.93586(11) 0.32024(11) 0.40021(12) 0.0694(8) Uani 1 1 d . . .
O3B O 0.87514(11) 0.18531(11) 0.28644(12) 0.0718(8) Uani 1 1 d . . .
O4B O 0.96916(13) 0.33318(12) 0.23682(12) 0.0777(9) Uani 1 1 d . . .
O5B O 0.80027(12) 0.17861(12) 0.22645(13) 0.0804(9) Uani 1 1 d . . .
O61 O 0.94756(12) 0.16211(12) 0.33912(15) 0.0884(11) Uani 0.50 1 d P A 1
O62 O 0.94756(12) 0.16211(12) 0.33912(15) 0.0884(11) Uani 0.50 1 d P A 2
N1B N 0.90340(13) 0.24008(14) 0.36343(15) 0.0637(9) Uani 1 1 d . . 1
N2B N 0.91010(13) 0.26776(13) 0.31816(15) 0.0655(9) Uani 1 1 d . . 1
C1B C 0.89022(17) 0.18979(17) 0.4587(2) 0.0673(12) Uani 1 1 d . . 1
C2B C 0.90727(16) 0.24406(18) 0.45288(19) 0.0666(12) Uani 1 1 d . . 1
C3B C 0.91788(18) 0.2765(2) 0.4953(2) 0.0790(14) Uani 1 1 d . . 1
H3B H 0.9288 0.3131 0.4910 0.095 Uiso 1 1 calc R . 1
C4B C 0.9127(2) 0.2563(2) 0.5432(2) 0.0874(15) Uani 1 1 d . . 1
H4B H 0.9196 0.2784 0.5717 0.105 Uiso 1 1 calc R . 1
C5B C 0.89714(19) 0.2026(2) 0.5485(2) 0.0878(15) Uani 1 1 d . . 1
H5B H 0.8945 0.1882 0.5810 0.105 Uiso 1 1 calc R . 1
C6B C 0.88564(19) 0.1707(2) 0.5076(2) 0.0838(15) Uani 1 1 d . . 1
H6B H 0.8741 0.1341 0.5124 0.101 Uiso 1 1 calc R . 1
C7B C 0.91594(16) 0.26969(18) 0.4037(2) 0.0657(12) Uani 1 1 d . . 1
C8B C 0.89119(17) 0.23506(18) 0.28020(19) 0.0691(12) Uani 1 1 d . . 1
C9B C 0.88608(20) 0.25415(18) 0.23044(19) 0.0729(13) Uani 1 1 d . . 1
C10B C 0.9247(2) 0.30105(19) 0.2082(2) 0.0794(14) Uani 1 1 d . . 1
C11B C 0.9188(2) 0.3143(2) 0.1587(2) 0.0874(15) Uani 1 1 d . . 1
H11B H 0.9455 0.3461 0.1436 0.105 Uiso 1 1 calc R . 1
C12B C 0.8743(2) 0.2805(2) 0.1332(2) 0.0921(16) Uani 1 1 d . . 1
H12B H 0.8710 0.2888 0.0995 0.110 Uiso 1 1 calc R . 1
C13B C 0.8334(2) 0.2348(2) 0.1537(2) 0.0849(15) Uani 1 1 d . . 1
H13B H 0.8023 0.2127 0.1348 0.102 Uiso 1 1 calc R . 1
C14B C 0.8387(2) 0.22131(19) 0.2030(2) 0.0761(13) Uani 1 1 d . . 1
C15B C 1.0097(2) 0.38267(18) 0.2149(2) 0.0906(16) Uani 1 1 d . . 1
H15D H 1.0215 0.3753 0.1831 0.136 Uiso 1 1 calc R . 1
H15E H 1.0399 0.4002 0.2378 0.136 Uiso 1 1 calc R . 1
H15F H 0.9949 0.4060 0.2089 0.136 Uiso 1 1 calc R . 1
C16B C 0.74952(19) 0.1493(2) 0.2021(2) 0.0910(16) Uani 1 1 d . . 1
H16D H 0.7365 0.1735 0.1933 0.137 Uiso 1 1 calc R . 1
H16E H 0.7242 0.1217 0.2248 0.137 Uiso 1 1 calc R . 1
H16F H 0.7533 0.1326 0.1717 0.137 Uiso 1 1 calc R . 1
C171 C 0.9528(4) 0.1409(4) 0.2900(4) 0.085(3) Uiso 0.50 1 d P A 1
H17A H 0.9638 0.1143 0.2973 0.102 Uiso 0.50 1 calc PR A 1
H17B H 0.9167 0.1210 0.2755 0.102 Uiso 0.50 1 calc PR A 1
C181 C 0.9878(6) 0.1750(6) 0.2504(6) 0.110(4) Uiso 0.50 1 d P A 1
C172 C 0.9975(11) 0.2079(12) 0.3290(10) 0.286(13) Uiso 0.50 1 d PD A 2
H17C H 1.0275 0.2074 0.3459 0.343 Uiso 0.50 1 calc PR A 2
H17D H 0.9980 0.2416 0.3363 0.343 Uiso 0.50 1 calc PR A 2
C182 C 0.9938(8) 0.1950(8) 0.2717(8) 0.157(7) Uiso 0.50 1 d PD A 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'
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
O1A Mn1A O3A 167.14(14) . . ?
O1A Mn1A N1A 90.39(14) . . ?
O3A Mn1A N1A 80.19(13) . . ?
O1A Mn1A N2B 93.03(13) . 17 ?
O3A Mn1A N2B 95.46(13) . 17 ?
N1A Mn1A N2B 173.05(16) . 17 ?
O1A Mn1A O2B 91.09(13) . 17 ?
O3A Mn1A O2B 100.34(12) . 17 ?
N1A Mn1A O2B 110.09(14) . 17 ?
N2B Mn1A O2B 75.92(14) 17 17 ?
O1A Mn1A O4B 85.06(13) . 17 ?
O3A Mn1A O4B 87.24(12) . 17 ?
N1A Mn1A O4B 96.14(14) . 17 ?
N2B Mn1A O4B 78.15(14) 17 17 ?
O2B Mn1A O4B 153.53(11) 17 17 ?
C1A O1A Mn1A 130.0(3) . . ?
C7A O2A Mn1B 120.4(3) . . ?
C8A O3A Mn1A 114.3(3) . . ?
C10A O4A C15A 117.9(4) . . ?
C14A O5A C16A 119.0(4) . . ?
C7A N1A N2A 114.4(3) . . ?
C7A N1A Mn1A 131.0(3) . . ?
N2A N1A Mn1A 114.3(2) . . ?
C8A N2A N1A 110.4(3) . . ?
C8A N2A Mn1B 141.1(3) . . ?
N1A N2A Mn1B 108.6(2) . . ?
O1A C1A C2A 124.9(4) . . ?
O1A C1A C6A 117.2(4) . . ?
C2A C1A C6A 117.9(4) . . ?
C3A C2A C1A 119.6(4) . . ?
C3A C2A C7A 117.6(4) . . ?
C1A C2A C7A 122.8(4) . . ?
C4A C3A C2A 121.9(5) . . ?
C5A C4A C3A 117.9(5) . . ?
C4A C5A C6A 122.2(4) . . ?
C5A C6A C1A 120.5(4) . . ?
O2A C7A N1A 121.1(4) . . ?
O2A C7A C2A 118.7(4) . . ?
N1A C7A C2A 120.1(4) . . ?
O3A C8A N2A 120.8(4) . . ?
O3A C8A C9A 117.5(4) . . ?
N2A C8A C9A 121.6(4) . . ?
C14A C9A C10A 119.6(5) . . ?
C14A C9A C8A 117.7(4) . . ?
C10A C9A C8A 122.6(5) . . ?
O4A C10A C9A 116.5(4) . . ?
O4A C10A C11A 123.8(5) . . ?
C9A C10A C11A 119.6(5) . . ?
C12A C11A C10A 118.9(5) . . ?
C13A C12A C11A 122.6(5) . . ?
C12A C13A C14A 118.2(6) . . ?
O5A C14A C9A 116.1(4) . . ?
O5A C14A C13A 122.9(6) . . ?
C9A C14A C13A 120.9(5) . . ?
O1B Mn1B O3B 170.46(13) . . ?
O1B Mn1B N1B 90.83(15) . . ?
O3B Mn1B N1B 80.34(15) . . ?
O1B Mn1B O2A 94.82(13) . . ?
O3B Mn1B O2A 94.20(13) . . ?
N1B Mn1B O2A 173.65(15) . . ?
O1B Mn1B O61 90.75(14) . . ?
O3B Mn1B O61 87.10(14) . . ?
N1B Mn1B O61 98.92(13) . . ?
O2A Mn1B O61 83.93(12) . . ?
O1B Mn1B N2A 96.45(13) . . ?
O3B Mn1B N2A 88.87(13) . . ?
N1B Mn1B N2A 101.34(13) . . ?
O2A Mn1B N2A 75.17(12) . . ?
O61 Mn1B N2A 158.36(13) . . ?
C1B O1B Mn1B 129.0(3) . . ?
C7B O2B Mn1A 111.1(3) . 18_545 ?
C8B O3B Mn1B 114.4(3) . . ?
C10B O4B C15B 117.7(4) . . ?
C10B O4B Mn1A 121.0(3) . 18_545 ?
C15B O4B Mn1A 109.2(3) . 18_545 ?
C14B O5B C16B 118.0(4) . . ?
C171 O61 Mn1B 118.5(5) . . ?
C7B N1B N2B 114.7(4) . . ?
C7B N1B Mn1B 131.6(3) . . ?
N2B N1B Mn1B 113.5(3) . . ?
C8B N2B N1B 111.3(4) . . ?
C8B N2B Mn1A 134.6(3) . 18_545 ?
N1B N2B Mn1A 112.1(3) . 18_545 ?
O1B C1B C6B 117.1(4) . . ?
O1B C1B C2B 125.6(5) . . ?
C6B C1B C2B 117.2(5) . . ?
C1B C2B C3B 120.0(5) . . ?
C1B C2B C7B 122.8(5) . . ?
C3B C2B C7B 117.2(4) . . ?
C4B C3B C2B 121.3(5) . . ?
C3B C4B C5B 118.2(5) . . ?
C6B C5B C4B 120.7(5) . . ?
C5B C6B C1B 122.5(5) . . ?
O2B C7B N1B 120.5(4) . . ?
O2B C7B C2B 120.7(4) . . ?
N1B C7B C2B 118.8(4) . . ?
O3B C8B N2B 119.9(5) . . ?
O3B C8B C9B 119.3(4) . . ?
N2B C8B C9B 120.7(4) . . ?
C10B C9B C14B 118.1(5) . . ?
C10B C9B C8B 124.7(5) . . ?
C14B C9B C8B 117.2(4) . . ?
O4B C10B C9B 116.5(5) . . ?
O4B C10B C11B 122.3(5) . . ?
C9B C10B C11B 121.2(5) . . ?
C12B C11B C10B 118.5(5) . . ?
C11B C12B C13B 123.4(6) . . ?
C12B C13B C14B 118.7(5) . . ?
O5B C14B C13B 122.8(5) . . ?
O5B C14B C9B 117.2(5) . . ?
C13B C14B C9B 120.0(5) . . ?
C181 C171 O61 122.6(10) . . ?
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
Mn1A O1A 1.873(3) . ?
Mn1A O3A 1.909(3) . ?
Mn1A N1A 1.933(3) . ?
Mn1A N2B 2.027(3) 17 ?
Mn1A O2B 2.132(3) 17 ?
Mn1A O4B 2.437(3) 17 ?
O1A C1A 1.313(5) . ?
O2A C7A 1.287(5) . ?
O2A Mn1B 1.965(3) . ?
O3A C8A 1.304(5) . ?
O4A C10A 1.334(6) . ?
O4A C15A 1.436(5) . ?
O5A C14A 1.367(6) . ?
O5A C16A 1.422(6) . ?
N1A C7A 1.326(5) . ?
N1A N2A 1.415(5) . ?
N2A C8A 1.305(5) . ?
N2A Mn1B 2.256(3) . ?
C1A C2A 1.398(6) . ?
C1A C6A 1.405(6) . ?
C2A C3A 1.395(6) . ?
C2A C7A 1.466(6) . ?
C3A C4A 1.382(6) . ?
C4A C5A 1.362(6) . ?
C5A C6A 1.378(6) . ?
C8A C9A 1.474(6) . ?
C9A C14A 1.371(7) . ?
C9A C10A 1.381(6) . ?
C10A C11A 1.413(7) . ?
C11A C12A 1.359(8) . ?
C12A C13A 1.358(7) . ?
C13A C14A 1.407(7) . ?
Mn1B O1B 1.852(3) . ?
Mn1B O3B 1.914(3) . ?
Mn1B N1B 1.926(4) . ?
Mn1B O61 2.247(3) . ?
O1B C1B 1.297(5) . ?
O2B C7B 1.284(5) . ?
O2B Mn1A 2.132(3) 18_545 ?
O3B C8B 1.288(5) . ?
O4B C10B 1.385(6) . ?
O4B C15B 1.450(5) . ?
O4B Mn1A 2.437(3) 18_545 ?
O5B C14B 1.338(6) . ?
O5B C16B 1.437(5) . ?
O61 C171 1.491(11) . ?
N1B C7B 1.312(6) . ?
N1B N2B 1.411(5) . ?
N2B C8B 1.308(5) . ?
N2B Mn1A 2.027(3) 18_545 ?
C1B C6B 1.401(7) . ?
C1B C2B 1.405(6) . ?
C2B C3B 1.406(6) . ?
C2B C7B 1.468(7) . ?
C3B C4B 1.387(7) . ?
C4B C5B 1.396(7) . ?
C5B C6B 1.363(7) . ?
C8B C9B 1.477(7) . ?
C9B C10B 1.393(6) . ?
C9B C14B 1.425(7) . ?
C10B C11B 1.411(7) . ?
C11B C12B 1.352(7) . ?
C12B C13B 1.377(7) . ?
C13B C14B 1.405(7) . ?
C171 C181 1.458(17) . ?
C172 C182 1.571(17) . ?
