#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:57:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212618.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_7212618
loop_
_publ_author_name
'Inglis, Ross'
'Katsenis, Athanassios D.'
'Collins, Anna'
'White, Fraser'
'Milios, Constantinos J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_title
;
 Assembling molecular triangles into discrete and infinite architectures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2064
_journal_paper_doi               10.1039/c002761h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         '2(C87 H81 Mn3 N6 O10), N O3, OH'
_chemical_formula_sum            'C174 H163 Mn6 N13 O24'
_chemical_formula_weight         3149.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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                   21.4257(4)
_cell_length_b                   21.4257(4)
_cell_length_c                   28.5757(6)
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3455
_cell_measurement_theta_min      2.6175
_cell_volume                     11360.5(4)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Sphere (omega scans)'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41157
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_recrystallization_method 'Slow evaporation of MeOH solution'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0511
_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)+(0.0645P)²+31.8479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                4519
_reflns_number_total             5184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002761h.txt
_cod_data_source_block           eb9047
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7212618
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
Mn1 Mn 0.68138(2) 0.42710(2) 0.056300(15) 0.02600(14) Uani 1 1 d . . .
O111 O 0.6667 0.3333 0.06592(12) 0.0258(7) Uani 1 3 d S . .
O1A O 0.69393(10) 0.51690(9) 0.04173(7) 0.0284(4) Uani 1 1 d . . .
C1A C 0.65462(14) 0.54483(14) 0.05691(9) 0.0254(5) Uani 1 1 d . . .
C2A C 0.58191(14) 0.50305(14) 0.07067(9) 0.0249(5) Uani 1 1 d . . .
O2A O 0.53140(9) 0.31526(9) 0.05382(7) 0.0286(4) Uani 1 1 d . . .
C3A C 0.54574(15) 0.53928(15) 0.08539(10) 0.0300(6) Uani 1 1 d . . .
H3A H 0.4968 0.5118 0.0949 0.036 Uiso 1 1 calc R . .
C4A C 0.57925(16) 0.61326(15) 0.08637(11) 0.0340(6) Uani 1 1 d . . .
H4A H 0.5537 0.6364 0.0965 0.041 Uiso 1 1 calc R . .
C5A C 0.65100(16) 0.65398(15) 0.07247(10) 0.0324(6) Uani 1 1 d . . .
H5A H 0.6745 0.7051 0.0730 0.039 Uiso 1 1 calc R . .
C6A C 0.68784(15) 0.62025(14) 0.05796(10) 0.0294(6) Uani 1 1 d . . .
H6A H 0.7367 0.6485 0.0485 0.035 Uiso 1 1 calc R . .
C21A C 0.54224(13) 0.42418(14) 0.06895(9) 0.0239(5) Uani 1 1 d . . .
N22A N 0.57482(11) 0.38812(11) 0.05980(8) 0.0242(5) Uani 1 1 d . . .
C23A C 0.46381(14) 0.38512(13) 0.08043(9) 0.0247(5) Uani 1 1 d . . .
C24A C 0.44295(15) 0.35605(15) 0.12485(10) 0.0321(6) Uani 1 1 d . . .
H24A H 0.4780 0.3579 0.1461 0.038 Uiso 1 1 calc R . .
C25A C 0.37138(17) 0.32429(17) 0.13860(11) 0.0393(7) Uani 1 1 d . . .
H25A H 0.3574 0.3045 0.1691 0.047 Uiso 1 1 calc R . .
C26A C 0.32063(16) 0.32158(17) 0.10778(12) 0.0396(7) Uani 1 1 d . . .
H26A H 0.2717 0.3001 0.1172 0.047 Uiso 1 1 calc R . .
C27A C 0.34034(16) 0.34970(17) 0.06345(12) 0.0404(7) Uani 1 1 d . . .
H27A H 0.3049 0.3471 0.0423 0.048 Uiso 1 1 calc R . .
C28A C 0.41210(15) 0.38196(16) 0.04953(10) 0.0326(6) Uani 1 1 d . . .
H28A H 0.4258 0.4018 0.0190 0.039 Uiso 1 1 calc R . .
N1B N 0.69009(12) 0.46096(12) 0.13460(8) 0.0303(5) Uani 1 1 d . . .
C2B C 0.74363(16) 0.52776(15) 0.14527(11) 0.0344(6) Uani 1 1 d . . .
H2B H 0.7710 0.5588 0.1204 0.041 Uiso 1 1 calc R . .
C3B C 0.76068(17) 0.55319(16) 0.19020(11) 0.0378(7) Uani 1 1 d . . .
H3B H 0.7991 0.6008 0.1957 0.045 Uiso 1 1 calc R . .
C4B C 0.72186(16) 0.50947(16) 0.22790(11) 0.0343(6) Uani 1 1 d . . .
C5B C 0.66654(16) 0.44022(16) 0.21671(11) 0.0355(6) Uani 1 1 d . . .
H5B H 0.6388 0.4076 0.2409 0.043 Uiso 1 1 calc R . .
C6B C 0.65226(15) 0.41934(15) 0.17069(11) 0.0327(6) Uani 1 1 d . . .
H6B H 0.6132 0.3725 0.1641 0.039 Uiso 1 1 calc R . .
C7B C 0.73769(17) 0.53368(17) 0.27681(11) 0.0368(7) Uani 1 1 d . . .
H7B H 0.7221 0.4983 0.3008 0.044 Uiso 1 1 calc R . .
C8B C 0.77303(16) 0.60312(16) 0.28907(10) 0.0340(6) Uani 1 1 d . . .
H8B H 0.7865 0.6368 0.2641 0.041 Uiso 1 1 calc R . .
C9B C 0.79358(15) 0.63396(16) 0.33597(10) 0.0316(6) Uani 1 1 d . . .
C10B C 0.82702(15) 0.70822(16) 0.34063(10) 0.0324(6) Uani 1 1 d . . .
H10B H 0.8336 0.7369 0.3137 0.039 Uiso 1 1 calc R . .
C11B C 0.85090(15) 0.74129(16) 0.38355(11) 0.0349(6) Uani 1 1 d . . .
H11B H 0.8748 0.7924 0.3856 0.042 Uiso 1 1 calc R . .
C12B C 0.84037(16) 0.70076(18) 0.42386(11) 0.0371(7) Uani 1 1 d . . .
C13B C 0.80636(17) 0.62608(18) 0.41930(11) 0.0377(7) Uani 1 1 d . . .
H13B H 0.7987 0.5974 0.4464 0.045 Uiso 1 1 calc R . .
C14B C 0.78362(17) 0.59302(17) 0.37653(11) 0.0372(7) Uani 1 1 d . . .
H14B H 0.7610 0.5420 0.3744 0.045 Uiso 1 1 calc R . .
C15B C 0.8653(2) 0.7371(2) 0.47052(12) 0.0551(9) Uani 1 1 d . . .
H15A H 0.8235 0.7233 0.4908 0.083 Uiso 1 1 calc R . .
H15B H 0.8915 0.7895 0.4662 0.083 Uiso 1 1 calc R . .
H15C H 0.8973 0.7222 0.4850 0.083 Uiso 1 1 calc R . .
O1C O 0.66344(17) 0.40751(16) -0.02510(10) 0.0673(8) Uani 1 1 d DU . .
C2C C 0.6186(5) 0.4281(5) -0.0512(3) 0.058(2) Uani 0.613(13) 1 d PDU A 1
H2C1 H 0.6456 0.4747 -0.0679 0.070 Uiso 0.613(13) 1 calc PR A 1
H2C2 H 0.5779 0.4254 -0.0331 0.070 Uiso 0.613(13) 1 calc PR A 1
C3C C 0.5971(7) 0.3573(5) -0.0838(4) 0.125(5) Uani 0.613(13) 1 d PDU A 1
H3C1 H 0.5633 0.3536 -0.1082 0.187 Uiso 0.613(13) 1 calc PR A 1
H3C2 H 0.5744 0.3138 -0.0643 0.187 Uiso 0.613(13) 1 calc PR A 1
H3C3 H 0.6407 0.3620 -0.0983 0.187 Uiso 0.613(13) 1 calc PR A 1
C2C' C 0.6331(9) 0.4061(10) -0.0662(4) 0.113(5) Uani 0.387(13) 1 d PDU A 2
H2C3 H 0.5884 0.3598 -0.0722 0.136 Uiso 0.387(13) 1 calc PR A 2
H2C4 H 0.6668 0.4186 -0.0929 0.136 Uiso 0.387(13) 1 calc PR A 2
C3C' C 0.6193(10) 0.4645(11) -0.0534(8) 0.120(6) Uani 0.387(13) 1 d PDU A 2
H3C4 H 0.5928 0.4718 -0.0787 0.180 Uiso 0.387(13) 1 calc PR A 2
H3C5 H 0.6653 0.5090 -0.0484 0.180 Uiso 0.387(13) 1 calc PR A 2
H3C6 H 0.5907 0.4516 -0.0246 0.180 Uiso 0.387(13) 1 calc PR A 2
N1S N 0.6667 0.3333 0.3333 0.069(2) Uani 1 6 d S . .
O2S O 0.6781(5) 0.3938(4) 0.3483(3) 0.095(2) Uani 0.50 1 d P . .
O1S O 0.6410(14) 0.3507(15) -0.1722(7) 0.061(5) Uiso 0.17 1 d P . .
H1S H 0.6667 0.3333 -0.1667 0.092 Uiso 1 6 d S . .
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'
Mn Mn 0.3368 0.7283 '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'
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
O1A Mn1 O111 175.27(12) . .
O1A Mn1 O2A 88.40(8) . 3_665
O111 Mn1 O2A 92.41(5) . 3_665
O1A Mn1 N22A 89.29(8) . .
O111 Mn1 N22A 90.00(6) . .
O2A Mn1 N22A 177.35(8) 3_665 .
O1A Mn1 N1B 86.85(8) . .
O111 Mn1 N1B 97.81(12) . .
O2A Mn1 N1B 89.78(8) 3_665 .
N22A Mn1 N1B 88.80(9) . .
O1A Mn1 O1C 83.65(10) . .
O111 Mn1 O1C 91.63(12) . .
O2A Mn1 O1C 95.34(10) 3_665 .
N22A Mn1 O1C 85.69(10) . .
N1B Mn1 O1C 169.07(9) . .
Mn1 O111 Mn1 117.92(5) 3_665 .
Mn1 O111 Mn1 117.92(5) 3_665 2_655
Mn1 O111 Mn1 117.93(5) . 2_655
C1A O1A Mn1 126.86(17) . .
O1A C1A C6A 117.1(2) . .
O1A C1A C2A 123.6(2) . .
C6A C1A C2A 119.2(2) . .
C3A C2A C1A 118.1(2) . .
C3A C2A C21A 119.0(2) . .
C1A C2A C21A 122.9(2) . .
N22A O2A Mn1 119.36(14) . 2_655
C4A C3A C2A 121.8(3) . .
C4A C3A H3A 119.1 . .
C2A C3A H3A 119.1 . .
C3A C4A C5A 119.5(3) . .
C3A C4A H4A 120.2 . .
C5A C4A H4A 120.2 . .
C6A C5A C4A 120.1(3) . .
C6A C5A H5A 120.0 . .
C4A C5A H5A 120.0 . .
C5A C6A C1A 121.2(3) . .
C5A C6A H6A 119.4 . .
C1A C6A H6A 119.4 . .
N22A C21A C2A 121.2(2) . .
N22A C21A C23A 120.0(2) . .
C2A C21A C23A 118.8(2) . .
C21A N22A O2A 116.2(2) . .
C21A N22A Mn1 126.92(18) . .
O2A N22A Mn1 116.84(14) . .
C24A C23A C28A 119.3(2) . .
C24A C23A C21A 118.2(2) . .
C28A C23A C21A 122.3(2) . .
C23A C24A C25A 120.6(3) . .
C23A C24A H24A 119.7 . .
C25A C24A H24A 119.7 . .
C26A C25A C24A 119.7(3) . .
C26A C25A H25A 120.2 . .
C24A C25A H25A 120.2 . .
C27A C26A C25A 120.5(3) . .
C27A C26A H26A 119.8 . .
C25A C26A H26A 119.8 . .
C26A C27A C28A 120.1(3) . .
C26A C27A H27A 119.9 . .
C28A C27A H27A 119.9 . .
C23A C28A C27A 119.8(3) . .
C23A C28A H28A 120.1 . .
C27A C28A H28A 120.1 . .
C6B N1B C2B 116.3(3) . .
C6B N1B Mn1 127.19(19) . .
C2B N1B Mn1 116.16(19) . .
N1B C2B C3B 123.4(3) . .
N1B C2B H2B 118.3 . .
C3B C2B H2B 118.3 . .
C2B C3B C4B 120.3(3) . .
C2B C3B H3B 119.8 . .
C4B C3B H3B 119.8 . .
C5B C4B C3B 116.1(3) . .
C5B C4B C7B 121.1(3) . .
C3B C4B C7B 122.8(3) . .
C6B C5B C4B 119.9(3) . .
C6B C5B H5B 120.1 . .
C4B C5B H5B 120.1 . .
N1B C6B C5B 123.9(3) . .
N1B C6B H6B 118.0 . .
C5B C6B H6B 118.0 . .
C8B C7B C4B 123.0(3) . .
C8B C7B H7B 118.5 . .
C4B C7B H7B 118.5 . .
C7B C8B C9B 128.3(3) . .
C7B C8B H8B 115.9 . .
C9B C8B H8B 115.9 . .
C10B C9B C14B 117.9(3) . .
C10B C9B C8B 118.2(3) . .
C14B C9B C8B 123.9(3) . .
C11B C10B C9B 121.4(3) . .
C11B C10B H10B 119.3 . .
C9B C10B H10B 119.3 . .
C10B C11B C12B 120.8(3) . .
C10B C11B H11B 119.6 . .
C12B C11B H11B 119.6 . .
C11B C12B C13B 117.9(3) . .
C11B C12B C15B 120.5(3) . .
C13B C12B C15B 121.6(3) . .
C14B C13B C12B 121.5(3) . .
C14B C13B H13B 119.3 . .
C12B C13B H13B 119.3 . .
C13B C14B C9B 120.5(3) . .
C13B C14B H14B 119.7 . .
C9B C14B H14B 119.7 . .
C12B C15B H15A 109.5 . .
C12B C15B H15B 109.5 . .
H15A C15B H15B 109.5 . .
C12B C15B H15C 109.5 . .
H15A C15B H15C 109.5 . .
H15B C15B H15C 109.5 . .
C2C' O1C C2C 33.4(8) . .
C2C' O1C Mn1 154.8(9) . .
C2C O1C Mn1 121.8(4) . .
O1C C2C C3C 86.1(6) . .
O1C C2C H2C1 114.3 . .
C3C C2C H2C1 114.3 . .
O1C C2C H2C2 114.3 . .
C3C C2C H2C2 114.3 . .
H2C1 C2C H2C2 111.4 . .
C2C C3C H3C1 109.5 . .
C2C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
C2C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
O1C C2C' C3C' 93.7(13) . .
O1C C2C' H2C3 113.0 . .
C3C' C2C' H2C3 113.0 . .
O1C C2C' H2C4 113.0 . .
C3C' C2C' H2C4 113.0 . .
H2C3 C2C' H2C4 110.4 . .
C2C' C3C' H3C4 109.5 . .
C2C' C3C' H3C5 109.5 . .
H3C4 C3C' H3C5 109.5 . .
C2C' C3C' H3C6 109.5 . .
H3C4 C3C' H3C6 109.5 . .
H3C5 C3C' H3C6 109.5 . .
O2S N1S O2S 70.8(4) 18_545 .
O2S N1S O2S 179.991(4) 18_545 3_665
O2S N1S O2S 109.2(4) . 3_665
O2S N1S O2S 70.8(4) 18_545 2_655
O2S N1S O2S 109.2(4) . 2_655
O2S N1S O2S 109.2(4) 3_665 2_655
O2S N1S O2S 109.2(4) 18_545 17
O2S N1S O2S 70.8(4) . 17
O2S N1S O2S 70.8(4) 3_665 17
O2S N1S O2S 179.995(2) 2_655 17
O2S N1S O2S 109.2(4) 18_545 16_655
O2S N1S O2S 179.993(1) . 16_655
O2S N1S O2S 70.8(4) 3_665 16_655
O2S N1S O2S 70.8(4) 2_655 16_655
O2S N1S O2S 109.2(4) 17 16_655
N1S O2S O2S 54.58(19) . 18_545
N1S O2S O2S 54.59(19) . 17
O2S O2S O2S 89.4(8) 18_545 17
O1S O1S O1S 108(3) 17_554 18_544
O1S O1S O1S 36.2(13) 17_554 3_665
O1S O1S O1S 89.997(6) 18_544 3_665
O1S O1S O1S 89.996(6) 17_554 2_655
O1S O1S O1S 36.2(13) 18_544 2_655
O1S O1S O1S 60.001(3) 3_665 2_655
O1S O1S O1S 58.2(4) 17_554 16_654
O1S O1S O1S 58.2(4) 18_544 16_654
O1S O1S O1S 31.8(4) 3_665 16_654
O1S O1S O1S 31.8(4) 2_655 16_654
O1S O1S H1S 58.2(4) 17_554 .
O1S O1S H1S 58.2(4) 18_544 .
O1S O1S H1S 31.8(4) 3_665 .
O1S O1S H1S 31.8(4) 2_655 .
O1S O1S H1S 0.0(14) 16_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1A 1.8520(18) .
Mn1 O111 1.8916(6) .
Mn1 O2A 1.9143(18) 3_665
Mn1 N22A 2.003(2) .
Mn1 N1B 2.331(2) .
Mn1 O1C 2.361(3) .
O111 Mn1 1.8916(6) 3_665
O111 Mn1 1.8916(6) 2_655
O1A C1A 1.326(3) .
C1A C6A 1.403(4) .
C1A C2A 1.410(4) .
C2A C3A 1.408(4) .
C2A C21A 1.464(4) .
O2A N22A 1.371(3) .
O2A Mn1 1.9144(18) 2_655
C3A C4A 1.375(4) .
C3A H3A 0.9500 .
C4A C5A 1.393(4) .
C4A H4A 0.9500 .
C5A C6A 1.374(4) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C21A N22A 1.301(3) .
C21A C23A 1.492(3) .
C23A C24A 1.386(4) .
C23A C28A 1.392(4) .
C24A C25A 1.388(4) .
C24A H24A 0.9500 .
C25A C26A 1.378(5) .
C25A H25A 0.9500 .
C26A C27A 1.375(5) .
C26A H26A 0.9500 .
C27A C28A 1.392(4) .
C27A H27A 0.9500 .
C28A H28A 0.9500 .
N1B C6B 1.339(4) .
N1B C2B 1.347(4) .
C2B C3B 1.371(4) .
C2B H2B 0.9500 .
C3B C4B 1.397(4) .
C3B H3B 0.9500 .
C4B C5B 1.396(4) .
C4B C7B 1.470(4) .
C5B C6B 1.374(4) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B C8B 1.335(4) .
C7B H7B 0.9500 .
C8B C9B 1.461(4) .
C8B H8B 0.9500 .
C9B C10B 1.387(4) .
C9B C14B 1.404(4) .
C10B C11B 1.380(4) .
C10B H10B 0.9500 .
C11B C12B 1.391(4) .
C11B H11B 0.9500 .
C12B C13B 1.394(5) .
C12B C15B 1.501(5) .
C13B C14B 1.374(4) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15B H15A 0.9800 .
C15B H15B 0.9800 .
C15B H15C 0.9800 .
O1C C2C' 1.335(9) .
O1C C2C 1.449(7) .
C2C C3C 1.638(8) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
C2C' C3C' 1.469(10) .
C2C' H2C3 0.9900 .
C2C' H2C4 0.9900 .
C3C' H3C4 0.9800 .
C3C' H3C5 0.9800 .
C3C' H3C6 0.9800 .
N1S O2S 1.267(7) 18_545
N1S O2S 1.267(7) .
N1S O2S 1.267(7) 3_665
N1S O2S 1.267(7) 2_655
N1S O2S 1.267(7) 17
N1S O2S 1.267(7) 16_655
O2S O2S 1.468(11) 18_545
O2S O2S 1.468(11) 17
O1S O1S 0.863(17) 17_554
O1S O1S 0.863(17) 18_544
O1S O1S 1.39(2) 3_665
O1S O1S 1.39(2) 2_655
O1S O1S 1.64(3) 16_654
O1S H1S 0.819(13) .
