#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014922.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_7014922
loop_
_publ_author_name
'Kotzabasaki, Vasiliki'
'Inglis, Ross'
'Siczek, Milosz'
'Lis, Tadeusz'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 Hexametallic manganese clusters with bulky derivatised
 salicylaldoximes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1699
_journal_paper_doi               10.1039/c0dt01273d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         'C96 H96 Mn6 N6 O22, 0.5(C2 H6 O1)'
_chemical_formula_sum            'C97 H99 Mn6 N6 O22.5'
_chemical_formula_weight         2038.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.712(2)
_cell_angle_beta                 116.428(2)
_cell_angle_gamma                110.512(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7188(4)
_cell_length_b                   14.4624(5)
_cell_length_c                   14.9900(5)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4405
_cell_measurement_theta_min      2.5435
_cell_volume                     2375.90(16)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30950
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1053
_exptl_crystal_recrystallization_method 'Diffusion of Et2O into EtOH solution'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0510
_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)+(0.0570P)²+2.2261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                7795
_reflns_number_total             9711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01273D.TXT
_cod_data_source_block           eb9037
_cod_original_cell_volume        2375.90(13)
_cod_original_formula_sum        'C97 H99 Mn6 N6 O22.50'
_cod_database_code               7014922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.42252(4) 0.04530(3) 0.03126(3) 0.02676(12) Uani 1 1 d . . .
Mn2 Mn 0.30541(4) -0.02981(3) -0.22088(3) 0.02916(13) Uani 1 1 d . . .
Mn3 Mn 0.16180(4) -0.15280(3) -0.11294(3) 0.02935(13) Uani 1 1 d . A .
O123 O 0.29062(19) -0.04188(15) -0.10240(15) 0.0283(5) Uani 1 1 d . . .
C1A C 0.5526(3) 0.1573(2) 0.2410(2) 0.0320(7) Uani 1 1 d . . .
O1A O 0.56355(19) 0.10869(16) 0.16685(15) 0.0301(5) Uani 1 1 d . . .
O2A O 0.2364(2) -0.12244(16) 0.03558(16) 0.0331(5) Uani 1 1 d . . .
C2A C 0.4583(3) 0.1074(3) 0.2593(2) 0.0336(7) Uani 1 1 d . . .
C3A C 0.4560(3) 0.1617(3) 0.3406(2) 0.0413(8) Uani 1 1 d . . .
H3A H 0.3943 0.1281 0.3555 0.050 Uiso 1 1 calc R . .
C4A C 0.5404(3) 0.2619(3) 0.3992(3) 0.0496(10) Uani 1 1 d . . .
H4A H 0.5361 0.2974 0.4531 0.060 Uiso 1 1 calc R . .
C5A C 0.6318(3) 0.3111(3) 0.3794(3) 0.0484(9) Uani 1 1 d . . .
H5A H 0.6903 0.3806 0.4198 0.058 Uiso 1 1 calc R . .
C6A C 0.6385(3) 0.2589(3) 0.3005(2) 0.0382(8) Uani 1 1 d . . .
H6A H 0.7016 0.2928 0.2873 0.046 Uiso 1 1 calc R . .
C21A C 0.3605(3) 0.0024(2) 0.1938(2) 0.0313(7) Uani 1 1 d . . .
N22A N 0.3279(2) -0.02563(19) 0.09606(19) 0.0305(6) Uani 1 1 d . . .
C23A C 0.3031(3) -0.0660(3) 0.2420(2) 0.0354(7) Uani 1 1 d . . .
C24A C 0.1783(3) -0.1221(3) 0.1944(3) 0.0493(9) Uani 1 1 d . . .
H24A H 0.1259 -0.1198 0.1277 0.059 Uiso 1 1 calc R . .
C25A C 0.1310(4) -0.1816(4) 0.2451(3) 0.0677(13) Uani 1 1 d . . .
H25A H 0.0455 -0.2201 0.2129 0.081 Uiso 1 1 calc R . .
C26A C 0.2065(5) -0.1855(4) 0.3418(4) 0.0709(14) Uani 1 1 d . . .
H26A H 0.1730 -0.2252 0.3766 0.085 Uiso 1 1 calc R . .
C27A C 0.3298(4) -0.1321(3) 0.3878(3) 0.0587(11) Uani 1 1 d . . .
H27A H 0.3819 -0.1368 0.4533 0.070 Uiso 1 1 calc R . .
C28A C 0.3786(4) -0.0714(3) 0.3391(3) 0.0436(8) Uani 1 1 d . . .
H28A H 0.4641 -0.0331 0.3720 0.052 Uiso 1 1 calc R . .
C1B C 0.3668(3) 0.0866(3) -0.3431(2) 0.0344(7) Uani 1 1 d . . .
O1B O 0.3322(2) -0.00679(17) -0.33065(16) 0.0362(5) Uani 1 1 d . . .
O2B O 0.52364(19) 0.09211(15) -0.02886(15) 0.0282(5) Uani 1 1 d . . .
C2B C 0.4502(3) 0.1799(3) -0.2588(2) 0.0339(7) Uani 1 1 d . . .
C3B C 0.4768(3) 0.2745(3) -0.2815(3) 0.0416(8) Uani 1 1 d . . .
H3B H 0.5302 0.3374 -0.2255 0.050 Uiso 1 1 calc R . .
C4B C 0.4276(4) 0.2785(3) -0.3829(3) 0.0489(9) Uani 1 1 d . . .
H4B H 0.4459 0.3433 -0.3965 0.059 Uiso 1 1 calc R . .
C5B C 0.3515(4) 0.1871(3) -0.4646(3) 0.0502(10) Uani 1 1 d . . .
H5B H 0.3194 0.1894 -0.5346 0.060 Uiso 1 1 calc R . .
C6B C 0.3213(3) 0.0925(3) -0.4460(3) 0.0431(8) Uani 1 1 d . . .
H6B H 0.2692 0.0306 -0.5033 0.052 Uiso 1 1 calc R . .
C21B C 0.5098(3) 0.1797(2) -0.1500(2) 0.0308(7) Uani 1 1 d . . .
N22B N 0.4593(2) 0.09822(19) -0.12785(18) 0.0287(6) Uani 1 1 d . . .
C23B C 0.6258(3) 0.2687(2) -0.0691(2) 0.0324(7) Uani 1 1 d . . .
C24B C 0.6412(3) 0.3107(3) 0.0271(3) 0.0403(8) Uani 1 1 d . . .
H24B H 0.5781 0.2810 0.0415 0.048 Uiso 1 1 calc R . .
C25B C 0.7492(4) 0.3962(3) 0.1019(3) 0.0477(9) Uani 1 1 d . . .
H25B H 0.7591 0.4254 0.1667 0.057 Uiso 1 1 calc R . .
C26B C 0.8419(3) 0.4388(3) 0.0821(3) 0.0493(10) Uani 1 1 d . . .
H26B H 0.9154 0.4970 0.1333 0.059 Uiso 1 1 calc R . .
C27B C 0.8277(3) 0.3966(3) -0.0118(3) 0.0454(9) Uani 1 1 d . . .
H27B H 0.8917 0.4257 -0.0251 0.055 Uiso 1 1 calc R . .
C28B C 0.7202(3) 0.3114(3) -0.0873(3) 0.0394(8) Uani 1 1 d . . .
H28B H 0.7115 0.2824 -0.1516 0.047 Uiso 1 1 calc R . .
O1C O 0.0356(2) -0.26435(17) -0.12302(17) 0.0412(6) Uani 1 1 d . . .
C1C C -0.0426(3) -0.3543(2) -0.1964(2) 0.0329(7) Uani 1 1 d . . .
C2C C -0.0570(3) -0.3777(3) -0.2956(2) 0.0355(7) Uani 1 1 d . . .
O2C O 0.1616(2) -0.15526(17) -0.30818(16) 0.0362(5) Uani 1 1 d . . .
C3C C -0.1383(4) -0.4789(3) -0.3642(3) 0.0541(10) Uani 1 1 d . . .
H3C H -0.1464 -0.4965 -0.4308 0.065 Uiso 1 1 calc R . .
C4C C -0.2060(4) -0.5529(3) -0.3380(3) 0.0640(12) Uani 1 1 d . . .
H4C H -0.2595 -0.6209 -0.3855 0.077 Uiso 1 1 calc R . .
C5C C -0.1959(4) -0.5279(3) -0.2418(3) 0.0526(10) Uani 1 1 d . . .
H5C H -0.2453 -0.5780 -0.2244 0.063 Uiso 1 1 calc R . .
C6C C -0.1148(3) -0.4308(3) -0.1714(3) 0.0395(8) Uani 1 1 d . . .
H6C H -0.1073 -0.4150 -0.1049 0.047 Uiso 1 1 calc R . .
C21C C 0.0105(3) -0.3023(2) -0.3300(2) 0.0310(7) Uani 1 1 d . . .
N22C N 0.1062(2) -0.2155(2) -0.26364(19) 0.0311(6) Uani 1 1 d . . .
C23C C -0.0333(3) -0.3246(2) -0.4445(2) 0.0343(7) Uani 1 1 d . . .
C24C C 0.0227(3) -0.3549(3) -0.4884(3) 0.0465(9) Uani 1 1 d . . .
H24C H 0.0965 -0.3580 -0.4452 0.056 Uiso 1 1 calc R . .
C25C C -0.0274(4) -0.3816(3) -0.5966(3) 0.0526(10) Uani 1 1 d . . .
H25C H 0.0129 -0.4024 -0.6262 0.063 Uiso 1 1 calc R . .
C26C C -0.1321(4) -0.3781(3) -0.6592(3) 0.0553(11) Uani 1 1 d . . .
H26C H -0.1659 -0.3965 -0.7328 0.066 Uiso 1 1 calc R . .
C27C C -0.1890(5) -0.3481(5) -0.6164(3) 0.095(2) Uani 1 1 d . . .
H27C H -0.2627 -0.3449 -0.6601 0.114 Uiso 1 1 calc R . .
C28C C -0.1399(5) -0.3218(5) -0.5086(3) 0.0791(17) Uani 1 1 d . . .
H28C H -0.1811 -0.3018 -0.4795 0.095 Uiso 1 1 calc R . .
C1D C 0.3033(3) 0.2011(2) -0.0086(2) 0.0345(7) Uani 1 1 d . . .
C2D C 0.3306(3) 0.3160(3) 0.0199(3) 0.0483(9) Uani 1 1 d . . .
O11D O 0.1962(2) 0.13834(18) -0.08033(19) 0.0439(6) Uani 1 1 d . . .
O12D O 0.3885(2) 0.17730(16) 0.03640(17) 0.0353(5) Uani 1 1 d . . .
C21D C 0.2241(5) 0.3273(4) 0.0145(5) 0.0880(18) Uani 1 1 d . . .
H21A H 0.1516 0.2850 -0.0542 0.132 Uiso 1 1 calc R . .
H21B H 0.2398 0.4002 0.0249 0.132 Uiso 1 1 calc R . .
H21C H 0.2112 0.3041 0.0693 0.132 Uiso 1 1 calc R . .
C22D C 0.3507(5) 0.3556(4) -0.0654(4) 0.0792(15) Uani 1 1 d . . .
H22A H 0.4207 0.3493 -0.0628 0.119 Uiso 1 1 calc R . .
H22B H 0.3660 0.4284 -0.0532 0.119 Uiso 1 1 calc R . .
H22C H 0.2782 0.3142 -0.1343 0.119 Uiso 1 1 calc R . .
C23D C 0.4472(4) 0.3786(3) 0.1245(3) 0.0713(14) Uani 1 1 d . . .
H23A H 0.5137 0.3682 0.1237 0.107 Uiso 1 1 calc R . .
H23B H 0.4368 0.3557 0.1804 0.107 Uiso 1 1 calc R . .
H23C H 0.4663 0.4523 0.1368 0.107 Uiso 1 1 calc R . .
O1E O 0.2036(2) 0.06590(18) -0.25314(17) 0.0378(5) Uani 1 1 d D . .
H1E H 0.196(4) 0.085(3) -0.203(2) 0.057 Uiso 1 1 d D . .
C2E C 0.0956(5) 0.0414(5) -0.3505(3) 0.0803(16) Uani 1 1 d . . .
H2E1 H 0.1190 0.0519 -0.4037 0.096 Uiso 1 1 calc R . .
H2E2 H 0.0417 -0.0334 -0.3715 0.096 Uiso 1 1 calc R . .
C3E C 0.0293(7) 0.0939(6) -0.3553(5) 0.154(4) Uani 1 1 d . . .
H3E1 H -0.0398 0.0707 -0.4267 0.231 Uiso 1 1 calc R . .
H3E2 H 0.0804 0.1684 -0.3354 0.231 Uiso 1 1 calc R . .
H3E3 H -0.0005 0.0806 -0.3071 0.231 Uiso 1 1 calc R . .
O1F O 0.0669(2) -0.06047(18) -0.1324(2) 0.0422(6) Uani 1 1 d D . .
H1F H 0.115(3) 0.0024(11) -0.112(3) 0.063 Uiso 1 1 d D . .
C2F C -0.0345(7) -0.0819(5) -0.1236(9) 0.060(2) Uani 0.710(17) 1 d P A 1
H2F1 H -0.0342 -0.0162 -0.0973 0.072 Uiso 0.710(17) 1 calc PR A 1
H2F2 H -0.0320 -0.1210 -0.0726 0.072 Uiso 0.710(17) 1 calc PR A 1
C3F C -0.1473(8) -0.1438(8) -0.2268(10) 0.110(5) Uani 0.710(17) 1 d P A 1
H3F1 H -0.2182 -0.1586 -0.2193 0.165 Uiso 0.710(17) 1 calc PR A 1
H3F2 H -0.1477 -0.2091 -0.2524 0.165 Uiso 0.710(17) 1 calc PR A 1
H3F3 H -0.1503 -0.1045 -0.2768 0.165 Uiso 0.710(17) 1 calc PR A 1
C2F' C -0.0662(17) -0.0894(13) -0.1938(18) 0.053(5) Uani 0.290(17) 1 d P A 2
H2F3 H -0.1081 -0.1542 -0.2519 0.064 Uiso 0.290(17) 1 calc PR A 2
H2F4 H -0.0785 -0.0340 -0.2245 0.064 Uiso 0.290(17) 1 calc PR A 2
C3F' C -0.120(2) -0.105(2) -0.126(2) 0.099(9) Uani 0.290(17) 1 d P A 2
H3F4 H -0.2077 -0.1265 -0.1679 0.148 Uiso 0.290(17) 1 calc PR A 2
H3F5 H -0.0822 -0.0392 -0.0706 0.148 Uiso 0.290(17) 1 calc PR A 2
H3F6 H -0.1059 -0.1579 -0.0934 0.148 Uiso 0.290(17) 1 calc PR A 2
O1S O 0.4415(11) 0.4647(11) 0.4570(11) 0.143(5) Uiso 0.25 1 d P B -1
H1SB H 0.4488 0.4154 0.4289 0.215 Uiso 0.25 1 d PR B -1
C2S C 0.4415(11) 0.4647(11) 0.4570(11) 0.143(5) Uiso 0.25 1 d P B -1
H2SA H 0.3920 0.4536 0.4881 0.172 Uiso 0.25 1 d PR B -1
H2SB H 0.4298 0.5173 0.4253 0.172 Uiso 0.25 1 d PR B -1
C3S C 0.416(2) 0.4390(18) 0.3669(19) 0.092(7) Uiso 0.25 1 d P B -1
H3SA H 0.3388 0.4413 0.3341 0.138 Uiso 0.25 1 d PR B -1
H3SB H 0.4453 0.4420 0.3195 0.138 Uiso 0.25 1 d PR B -1
H3SC H 0.4061 0.3757 0.3847 0.138 Uiso 0.25 1 d PR B -1
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
_geom_angle_publ_flag
O123 Mn1 O1A 167.72(9) . . ?
O123 Mn1 O2B 89.74(9) . . ?
O1A Mn1 O2B 89.46(9) . . ?
O123 Mn1 N22A 89.78(9) . . ?
O1A Mn1 N22A 88.63(10) . . ?
O2B Mn1 N22A 168.78(9) . . ?
O123 Mn1 O12D 99.75(9) . . ?
O1A Mn1 O12D 92.53(9) . . ?
O2B Mn1 O12D 94.31(9) . . ?
N22A Mn1 O12D 96.82(10) . . ?
O123 Mn1 O2B 83.05(8) . 2_655 ?
O1A Mn1 O2B 84.71(8) . 2_655 ?
O2B Mn1 O2B 81.88(8) . 2_655 ?
N22A Mn1 O2B 86.93(9) . 2_655 ?
O12D Mn1 O2B 175.30(8) . 2_655 ?
O123 Mn1 Mn3 30.19(6) . . ?
O1A Mn1 Mn3 144.48(7) . . ?
O2B Mn1 Mn3 117.86(6) . . ?
N22A Mn1 Mn3 60.02(7) . . ?
O12D Mn1 Mn3 106.48(6) . . ?
O2B Mn1 Mn3 77.84(5) 2_655 . ?
O1B Mn2 O123 174.97(9) . . ?
O1B Mn2 O2C 93.15(10) . . ?
O123 Mn2 O2C 91.88(9) . . ?
O1B Mn2 N22B 87.10(10) . . ?
O123 Mn2 N22B 87.88(9) . . ?
O2C Mn2 N22B 177.79(10) . . ?
O1B Mn2 O1E 89.62(9) . . ?
O123 Mn2 O1E 89.96(9) . . ?
O2C Mn2 O1E 92.70(10) . . ?
N22B Mn2 O1E 89.49(9) . . ?
O1B Mn2 O1A 91.89(9) . 2_655 ?
O123 Mn2 O1A 87.81(8) . 2_655 ?
O2C Mn2 O1A 95.47(9) . 2_655 ?
N22B Mn2 O1A 82.33(9) . 2_655 ?
O1E Mn2 O1A 171.59(8) . 2_655 ?
O1C Mn3 O123 178.91(10) . . ?
O1C Mn3 O2A 87.11(10) . . ?
O123 Mn3 O2A 92.72(9) . . ?
O1C Mn3 N22C 90.38(10) . . ?
O123 Mn3 N22C 89.46(10) . . ?
O2A Mn3 N22C 162.31(10) . . ?
O1C Mn3 O1F 91.76(10) . . ?
O123 Mn3 O1F 89.33(9) . . ?
O2A Mn3 O1F 97.52(10) . . ?
N22C Mn3 O1F 100.06(10) . . ?
O1C Mn3 Mn1 149.09(7) . . ?
O123 Mn3 Mn1 30.74(6) . . ?
O2A Mn3 Mn1 61.99(7) . . ?
N22C Mn3 Mn1 118.84(8) . . ?
O1F Mn3 Mn1 92.64(6) . . ?
Mn3 O123 Mn1 119.07(11) . . ?
Mn3 O123 Mn2 120.85(10) . . ?
Mn1 O123 Mn2 119.09(11) . . ?
O1A C1A C6A 118.2(3) . . ?
O1A C1A C2A 121.5(3) . . ?
C6A C1A C2A 120.3(3) . . ?
C1A O1A Mn1 115.96(18) . . ?
C1A O1A Mn2 117.05(17) . 2_655 ?
Mn1 O1A Mn2 118.23(9) . 2_655 ?
N22A O2A Mn3 117.77(17) . . ?
C3A C2A C1A 118.2(3) . . ?
C3A C2A C21A 119.5(3) . . ?
C1A C2A C21A 122.3(3) . . ?
C4A C3A C2A 121.7(4) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C3A C4A C5A 119.8(3) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 120.2(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A C5A 119.9(3) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
N22A C21A C2A 117.8(3) . . ?
N22A C21A C23A 123.1(3) . . ?
C2A C21A C23A 119.1(3) . . ?
C21A N22A O2A 117.6(3) . . ?
C21A N22A Mn1 125.9(2) . . ?
O2A N22A Mn1 114.91(18) . . ?
C24A C23A C28A 119.5(3) . . ?
C24A C23A C21A 122.3(3) . . ?
C28A C23A C21A 118.1(3) . . ?
C25A C24A C23A 119.3(4) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C26A C25A C24A 120.7(4) . . ?
C26A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C27A C26A C25A 120.1(4) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0(4) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 120.3(4) . . ?
C27A C28A H28A 119.8 . . ?
C23A C28A H28A 119.8 . . ?
O1B C1B C6B 117.7(3) . . ?
O1B C1B C2B 123.8(3) . . ?
C6B C1B C2B 118.5(3) . . ?
C1B O1B Mn2 121.7(2) . . ?
N22B O2B Mn1 112.15(16) . . ?
N22B O2B Mn1 112.27(15) . 2_655 ?
Mn1 O2B Mn1 98.11(8) . 2_655 ?
C3B C2B C1B 118.6(3) . . ?
C3B C2B C21B 119.6(3) . . ?
C1B C2B C21B 121.8(3) . . ?
C4B C3B C2B 121.7(4) . . ?
C4B C3B H3B 119.1 . . ?
C2B C3B H3B 119.1 . . ?
C3B C4B C5B 119.3(4) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C6B C5B C4B 121.0(3) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C1B 120.8(3) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
N22B C21B C2B 117.9(3) . . ?
N22B C21B C23B 121.5(3) . . ?
C2B C21B C23B 120.6(3) . . ?
C21B N22B O2B 117.7(2) . . ?
C21B N22B Mn2 129.4(2) . . ?
O2B N22B Mn2 112.68(17) . . ?
C28B C23B C24B 119.1(3) . . ?
C28B C23B C21B 120.8(3) . . ?
C24B C23B C21B 120.1(3) . . ?
C25B C24B C23B 119.9(4) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C26B C25B C24B 120.4(4) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C27B C26B C25B 119.9(3) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C26B C27B C28B 120.4(4) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C23B C28B C27B 120.4(3) . . ?
C23B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C1C O1C Mn3 131.6(2) . . ?
O1C C1C C2C 124.1(3) . . ?
O1C C1C C6C 116.9(3) . . ?
C2C C1C C6C 119.0(3) . . ?
C1C C2C C3C 118.3(3) . . ?
C1C C2C C21C 122.9(3) . . ?
C3C C2C C21C 118.9(3) . . ?
N22C O2C Mn2 119.14(17) . . ?
C4C C3C C2C 122.0(4) . . ?
C4C C3C H3C 119.0 . . ?
C2C C3C H3C 119.0 . . ?
C3C C4C C5C 119.5(4) . . ?
C3C C4C H4C 120.2 . . ?
C5C C4C H4C 120.2 . . ?
C6C C5C C4C 120.2(4) . . ?
C6C C5C H5C 119.9 . . ?
C4C C5C H5C 119.9 . . ?
C5C C6C C1C 120.9(3) . . ?
C5C C6C H6C 119.5 . . ?
C1C C6C H6C 119.5 . . ?
N22C C21C C2C 121.7(3) . . ?
N22C C21C C23C 119.7(3) . . ?
C2C C21C C23C 118.6(3) . . ?
C21C N22C O2C 114.3(2) . . ?
C21C N22C Mn3 127.3(2) . . ?
O2C N22C Mn3 117.61(18) . . ?
C24C C23C C28C 118.4(3) . . ?
C24C C23C C21C 123.4(3) . . ?
C28C C23C C21C 118.0(3) . . ?
C23C C24C C25C 120.6(3) . . ?
C23C C24C H24C 119.7 . . ?
C25C C24C H24C 119.7 . . ?
C26C C25C C24C 120.7(4) . . ?
C26C C25C H25C 119.7 . . ?
C24C C25C H25C 119.7 . . ?
C25C C26C C27C 119.4(4) . . ?
C25C C26C H26C 120.3 . . ?
C27C C26C H26C 120.3 . . ?
C26C C27C C28C 120.3(4) . . ?
C26C C27C H27C 119.8 . . ?
C28C C27C H27C 119.8 . . ?
C23C C28C C27C 120.6(4) . . ?
C23C C28C H28C 119.7 . . ?
C27C C28C H28C 119.7 . . ?
O12D C1D O11D 125.1(3) . . ?
O12D C1D C2D 118.3(3) . . ?
O11D C1D C2D 116.5(3) . . ?
C21D C2D C23D 112.9(4) . . ?
C21D C2D C1D 110.8(3) . . ?
C23D C2D C1D 111.6(3) . . ?
C21D C2D C22D 108.3(4) . . ?
C23D C2D C22D 107.6(4) . . ?
C1D C2D C22D 105.2(3) . . ?
C1D O12D Mn1 139.4(2) . . ?
C2D C21D H21A 109.5 . . ?
C2D C21D H21B 109.5 . . ?
H21A C21D H21B 109.5 . . ?
C2D C21D H21C 109.5 . . ?
H21A C21D H21C 109.5 . . ?
H21B C21D H21C 109.5 . . ?
C2D C22D H22A 109.5 . . ?
C2D C22D H22B 109.5 . . ?
H22A C22D H22B 109.5 . . ?
C2D C22D H22C 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
C2D C23D H23A 109.5 . . ?
C2D C23D H23B 109.5 . . ?
H23A C23D H23B 109.5 . . ?
C2D C23D H23C 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
C2E O1E Mn2 123.9(2) . . ?
C2E O1E H1E 111(3) . . ?
Mn2 O1E H1E 112(3) . . ?
C3E C2E O1E 118.6(4) . . ?
C3E C2E H2E1 107.7 . . ?
O1E C2E H2E1 107.7 . . ?
C3E C2E H2E2 107.7 . . ?
O1E C2E H2E2 107.7 . . ?
H2E1 C2E H2E2 107.1 . . ?
C2E C3E H3E1 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
C2F O1F C2F' 37.0(7) . . ?
C2F O1F Mn3 126.2(4) . . ?
C2F' O1F Mn3 131.0(7) . . ?
C2F O1F H1F 115(3) . . ?
C2F' O1F H1F 117(3) . . ?
Mn3 O1F H1F 111(3) . . ?
O1F C2F C3F 110.4(9) . . ?
O1F C2F H2F1 109.6 . . ?
C3F C2F H2F1 109.6 . . ?
O1F C2F H2F2 109.6 . . ?
C3F C2F H2F2 109.6 . . ?
H2F1 C2F H2F2 108.1 . . ?
C2F C3F H3F1 109.5 . . ?
C2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
C2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
O1F C2F' C3F' 111(2) . . ?
O1F C2F' H2F3 109.5 . . ?
C3F' C2F' H2F3 109.5 . . ?
O1F C2F' H2F4 109.5 . . ?
C3F' C2F' H2F4 109.5 . . ?
H2F3 C2F' H2F4 108.1 . . ?
C2F' C3F' H3F4 109.5 . . ?
C2F' C3F' H3F5 109.5 . . ?
H3F4 C3F' H3F5 109.5 . . ?
C2F' C3F' H3F6 109.5 . . ?
H3F4 C3F' H3F6 109.5 . . ?
H3F5 C3F' H3F6 109.5 . . ?
C3S O1S H1SB 54.0 . . ?
C3S O1S H2SA 131.8 . . ?
H1SB O1S H2SA 122.2 . . ?
C3S O1S H2SB 69.7 . . ?
H1SB O1S H2SB 122.3 . . ?
H2SA O1S H2SB 103.5 . . ?
C3S O1S H3SC 43.1 . . ?
H1SB O1S H3SC 22.8 . . ?
H2SA O1S H3SC 111.7 . . ?
H2SB O1S H3SC 111.8 . . ?
O1S C3S H1SB 43.9 . . ?
O1S C3S H2SB 45.6 . . ?
H1SB C3S H2SB 88.8 . . ?
O1S C3S H3SA 98.2 . . ?
H1SB C3S H3SA 126.1 . . ?
H2SB C3S H3SA 74.3 . . ?
O1S C3S H3SB 146.4 . . ?
H1SB C3S H3SB 121.9 . . ?
H2SB C3S H3SB 124.2 . . ?
H3SA C3S H3SB 109.5 . . ?
O1S C3S H3SC 77.3 . . ?
H1SB C3S H3SC 40.4 . . ?
H2SB C3S H3SC 121.7 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
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 O123 1.8840(19) . ?
Mn1 O1A 1.897(2) . ?
Mn1 O2B 1.942(2) . ?
Mn1 N22A 2.017(3) . ?
Mn1 O12D 2.120(2) . ?
Mn1 O2B 2.353(2) 2_655 ?
Mn1 Mn3 3.2214(6) . ?
Mn2 O1B 1.875(2) . ?
Mn2 O123 1.893(2) . ?
Mn2 O2C 1.902(2) . ?
Mn2 N22B 1.989(3) . ?
Mn2 O1E 2.233(2) . ?
Mn2 O1A 2.348(2) 2_655 ?
Mn3 O1C 1.840(2) . ?
Mn3 O123 1.853(2) . ?
Mn3 O2A 1.913(2) . ?
Mn3 N22C 2.020(2) . ?
Mn3 O1F 2.127(2) . ?
C1A O1A 1.349(4) . ?
C1A C6A 1.390(4) . ?
C1A C2A 1.403(5) . ?
O1A Mn2 2.348(2) 2_655 ?
O2A N22A 1.364(3) . ?
C2A C3A 1.402(4) . ?
C2A C21A 1.474(4) . ?
C3A C4A 1.370(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C21A N22A 1.298(4) . ?
C21A C23A 1.491(5) . ?
C23A C24A 1.387(5) . ?
C23A C28A 1.390(5) . ?
C24A C25A 1.385(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.377(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.369(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.378(5) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C1B O1B 1.328(4) . ?
C1B C6B 1.409(4) . ?
C1B C2B 1.420(5) . ?
O2B N22B 1.380(3) . ?
O2B Mn1 2.352(2) 2_655 ?
C2B C3B 1.405(5) . ?
C2B C21B 1.465(4) . ?
C3B C4B 1.379(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.379(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C21B N22B 1.300(4) . ?
C21B C23B 1.482(4) . ?
C23B C28B 1.386(5) . ?
C23B C24B 1.399(5) . ?
C24B C25B 1.394(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.381(6) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.376(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.391(5) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
O1C C1C 1.320(4) . ?
C1C C2C 1.399(5) . ?
C1C C6C 1.411(5) . ?
C2C C3C 1.407(5) . ?
C2C C21C 1.463(5) . ?
O2C N22C 1.374(3) . ?
C3C C4C 1.369(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.382(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.374(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C21C N22C 1.312(4) . ?
C21C C23C 1.499(4) . ?
C23C C24C 1.358(5) . ?
C23C C28C 1.365(5) . ?
C24C C25C 1.395(5) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.344(6) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.356(6) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.392(6) . ?
C27C H27C 0.9500 . ?
C28C H28C 0.9500 . ?
C1D O12D 1.252(4) . ?
C1D O11D 1.266(4) . ?
C1D C2D 1.537(4) . ?
C2D C21D 1.494(6) . ?
C2D C23D 1.519(5) . ?
C2D C22D 1.545(6) . ?
C21D H21A 0.9800 . ?
C21D H21B 0.9800 . ?
C21D H21C 0.9800 . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
O1E C2E 1.433(4) . ?
O1E H1E 0.836(10) . ?
C2E C3E 1.359(7) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
O1F C2F 1.384(8) . ?
O1F C2F' 1.499(18) . ?
O1F H1F 0.836(10) . ?
C2F C3F 1.488(17) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
C2F' C3F' 1.50(4) . ?
C2F' H2F3 0.9900 . ?
C2F' H2F4 0.9900 . ?
C3F' H3F4 0.9800 . ?
C3F' H3F5 0.9800 . ?
C3F' H3F6 0.9800 . ?
O1S C3S 1.21(2) . ?
O1S H1SB 0.8500 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9601 . ?
