#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:27:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178871 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110012.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_4110012
loop_
_publ_author_name
'Constantinos J. Milios'
'Ross Inglis'
'Alina Vinslava'
'Rashmi Bagai'
'Wolfgang Wernsdorfer'
'Simon Parsons'
'Spyros P. Perlepes'
'George Christou'
'Euan K. Brechin'
_publ_contact_author_name        'Stephen A. Moggach'
_publ_section_title
;
 Toward a Magnetostructural Correlation for a Family of Mn6SMMs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12505
_journal_page_last               12511
_journal_paper_doi               10.1021/ja0736616
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_weight         957.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-25
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 107.5490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9120(2)
_cell_length_b                   23.5530(4)
_cell_length_c                   15.1900(3)
_cell_measurement_reflns_used    7992
_cell_measurement_temperature    150
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     4404.53(14)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65857
_diffrn_reflns_theta_full        28.008
_diffrn_reflns_theta_max         29.795
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method 'Slow evaopration from MeOH solution.'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         11723
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000228
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 27.6 39.0 19.7 6.26 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1425
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1425
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6207
_reflns_number_total             11723
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.24248(13)
_oxford_structure_analysis_title eb6142
_cod_data_source_file            ja0736616si20070712_055335_08.cif
_cod_data_source_block           eb6142
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Mn1 Mn -0.08209(4) 0.12219(2) 0.13910(4) 0.0185 1.0000 Uani . . .
Mn2 Mn 0.12536(4) 0.11492(2) 0.06070(4) 0.0177 1.0000 Uani . . .
Mn3 Mn 0.01589(4) -0.00183(2) 0.11039(4) 0.0164 1.0000 Uani . . .
C3 C 0.1856(3) 0.00426(17) 0.3136(3) 0.0237 1.0000 Uani . . .
C4 C 0.2394(3) -0.03299(17) 0.3956(3) 0.0238 1.0000 Uani . . .
C5 C 0.3153(4) -0.00986(19) 0.4720(3) 0.0345 1.0000 Uani . . .
C6 C 0.3658(4) -0.0433(2) 0.5486(3) 0.0409 1.0000 Uani . . .
C7 C 0.3357(4) -0.1000(2) 0.5471(3) 0.0378 1.0000 Uani . . .
C8 C 0.2595(4) -0.12415(19) 0.4714(3) 0.0311 1.0000 Uani . . .
C9 C 0.2123(3) -0.09009(17) 0.3951(3) 0.0260 1.0000 Uani . . .
C10 C -0.1551(3) 0.21359(16) 0.2242(3) 0.0244 1.0000 Uani . . .
C11 C -0.2188(4) 0.22709(19) 0.2814(3) 0.0303 1.0000 Uani . . .
C12 C -0.1946(4) 0.2731(2) 0.3399(3) 0.0355 1.0000 Uani . . .
C13 C -0.1043(5) 0.3059(2) 0.3440(3) 0.0418 1.0000 Uani . . .
C14 C -0.0437(4) 0.2950(2) 0.2858(3) 0.0355 1.0000 Uani . . .
C15 C -0.0672(3) 0.24908(17) 0.2236(3) 0.0250 1.0000 Uani . . .
C16 C -0.0015(3) 0.24146(17) 0.1610(3) 0.0247 1.0000 Uani . . .
C17 C 0.0594(4) 0.29073(19) 0.1386(4) 0.0391 1.0000 Uani . . .
C18 C -0.0156(6) 0.3376(2) 0.0877(5) 0.0606 1.0000 Uani . . .
C20 C 0.3361(3) 0.13205(16) 0.0530(3) 0.0218 1.0000 Uani . . .
C21 C 0.4154(3) 0.17465(17) 0.0679(3) 0.0250 1.0000 Uani . . .
C22 C 0.5244(3) 0.16242(18) 0.1021(3) 0.0275 1.0000 Uani . . .
C23 C 0.5590(3) 0.10680(19) 0.1232(3) 0.0300 1.0000 Uani . . .
C24 C 0.4821(3) 0.06436(17) 0.1098(3) 0.0280 1.0000 Uani . . .
C25 C 0.3699(3) 0.07532(16) 0.0754(3) 0.0212 1.0000 Uani . . .
C26 C 0.2932(3) 0.02770(16) 0.0636(3) 0.0206 1.0000 Uani . . .
C27 C 0.3313(3) -0.03260(16) 0.0639(3) 0.0234 1.0000 Uani . . .
C28 C 0.3527(4) -0.05927(18) 0.1595(3) 0.0339 1.0000 Uani . . .
C30 C -0.0335(3) -0.11142(15) 0.1652(3) 0.0200 1.0000 Uani . . .
C31 C 0.0007(4) -0.16816(17) 0.1767(3) 0.0270 1.0000 Uani . . .
C32 C -0.0105(4) -0.20038(17) 0.2491(3) 0.0305 1.0000 Uani . . .
C33 C -0.0573(4) -0.17700(18) 0.3120(3) 0.0313 1.0000 Uani . . .
C34 C -0.0957(4) -0.12237(19) 0.2992(3) 0.0317 1.0000 Uani . . .
C35 C -0.0866(3) -0.08827(16) 0.2258(3) 0.0230 1.0000 Uani . . .
C36 C -0.1386(3) -0.03236(17) 0.2112(3) 0.0258 1.0000 Uani . . .
C37 C -0.2339(4) -0.0210(2) 0.2470(4) 0.0422 1.0000 Uani . . .
C38 C -0.3290(5) -0.0538(3) 0.1941(6) 0.0744 1.0000 Uani . . .
C60 C 0.4522(6) -0.0189(3) 0.6298(4) 0.0602 1.0000 Uani . . .
C80 C 0.2274(4) -0.1854(2) 0.4731(4) 0.0390 1.0000 Uani . . .
C110 C -0.0361(5) 0.1038(3) 0.3599(4) 0.0535 1.0000 Uani D . .
C120 C -0.2030(4) 0.1895(2) -0.0651(4) 0.0437 1.0000 Uani . . .
C121 C -0.2913(5) 0.2163(3) -0.0334(4) 0.0519 1.0000 Uani . . .
C210 C 0.2786(4) 0.17658(18) 0.2501(3) 0.0301 1.0000 Uani . . .
C211 C 0.3902(4) 0.1650(2) 0.3146(3) 0.0438 1.0000 Uani . . .
C1110 C 0.0211(8) 0.1318(5) 0.4447(6) 0.074(2) 0.706(2) Uiso D P 1
C1111 C -0.003(2) 0.0613(9) 0.4300(14) 0.074(2) 0.294(2) Uiso D P 2
N16 N 0.0009(2) 0.19163(13) 0.1244(2) 0.0193 1.0000 Uani . . .
N26 N 0.1923(2) 0.03876(12) 0.0564(2) 0.0177 1.0000 Uani . . .
N36 N -0.1062(2) 0.00631(13) 0.1653(2) 0.0186 1.0000 Uani . . .
O1 O -0.1839(2) 0.16825(12) 0.1693(2) 0.0274 1.0000 Uani . . .
O2 O 0.2322(2) 0.14683(11) 0.01639(19) 0.0221 1.0000 Uani . . .
O3 O -0.0168(2) -0.08160(11) 0.09458(18) 0.0198 1.0000 Uani . . .
O11 O 0.0117(3) 0.11596(14) 0.2890(2) 0.0307 1.0000 Uani D . .
O12 O -0.1667(2) 0.13638(12) -0.0183(2) 0.0275 1.0000 Uani D . .
O21 O 0.2323(2) 0.12604(12) 0.20239(19) 0.0254 1.0000 Uani D . .
O30 O 0.1327(2) -0.01960(12) 0.24016(19) 0.0247 1.0000 Uani . . .
O31 O 0.1978(2) 0.05728(12) 0.3257(2) 0.0286 1.0000 Uani . . .
O123 O 0.0218(2) 0.07768(10) 0.10547(18) 0.0181 1.0000 Uani . . .
O162 O 0.0573(2) 0.18728(11) 0.06094(19) 0.0220 1.0000 Uani . . .
O263 O 0.11970(19) -0.00649(10) 0.04023(17) 0.0177 1.0000 Uani . . .
O361 O -0.1642(2) 0.05572(11) 0.14719(19) 0.0217 1.0000 Uani . . .
H11 H 0.071(2) 0.100(2) 0.300(4) 0.0500 1.0000 Uiso D . .
H12 H -0.129(4) 0.120(2) -0.044(3) 0.0500 1.0000 Uiso D . .
H21 H 0.221(4) 0.1029(15) 0.239(3) 0.0303 1.0000 Uiso D . .
H51 H 0.3339 0.0293 0.4717 0.0376 1.0000 Uiso . . .
H71 H 0.3683 -0.1229 0.5996 0.0424 1.0000 Uiso . . .
H91 H 0.1612 -0.1059 0.3421 0.0300 1.0000 Uiso . . .
H111 H -0.2801 0.2042 0.2794 0.0373 1.0000 Uiso . . .
H121 H -0.2392 0.2822 0.3774 0.0447 1.0000 Uiso . . .
H131 H -0.0843 0.3361 0.3872 0.0503 1.0000 Uiso . . .
H141 H 0.0161 0.3191 0.2878 0.0429 1.0000 Uiso . . .
H171 H 0.1087 0.3058 0.1969 0.0509 1.0000 Uiso . . .
H172 H 0.1024 0.2774 0.0986 0.0509 1.0000 Uiso . . .
H181 H 0.0279 0.3687 0.0747 0.0773 1.0000 Uiso . . .
H182 H -0.0587 0.3514 0.1264 0.0773 1.0000 Uiso . . .
H183 H -0.0642 0.3226 0.0294 0.0773 1.0000 Uiso . . .
H211 H 0.3933 0.2129 0.0541 0.0300 1.0000 Uiso . . .
H221 H 0.5762 0.1922 0.1112 0.0340 1.0000 Uiso . . .
H231 H 0.6343 0.0981 0.1464 0.0354 1.0000 Uiso . . .
H241 H 0.5058 0.0264 0.1247 0.0325 1.0000 Uiso . . .
H271 H 0.3984 -0.0334 0.0456 0.0270 1.0000 Uiso . . .
H272 H 0.2740 -0.0547 0.0191 0.0270 1.0000 Uiso . . .
H281 H 0.3789 -0.0981 0.1581 0.0375 1.0000 Uiso . . .
H282 H 0.4072 -0.0373 0.2056 0.0375 1.0000 Uiso . . .
H283 H 0.2852 -0.0602 0.1763 0.0375 1.0000 Uiso . . .
H311 H 0.0326 -0.1848 0.1340 0.0320 1.0000 Uiso . . .
H321 H 0.0139 -0.2386 0.2561 0.0357 1.0000 Uiso . . .
H331 H -0.0625 -0.1986 0.3632 0.0385 1.0000 Uiso . . .
H341 H -0.1297 -0.1070 0.3414 0.0392 1.0000 Uiso . . .
H371 H -0.2154 -0.0292 0.3138 0.0560 1.0000 Uiso . . .
H372 H -0.2513 0.0199 0.2414 0.0560 1.0000 Uiso . . .
H381 H -0.3906 -0.0469 0.2183 0.0883 1.0000 Uiso . . .
H382 H -0.3102 -0.0944 0.1980 0.0883 1.0000 Uiso . . .
H383 H -0.3479 -0.0409 0.1296 0.0883 1.0000 Uiso . . .
H601 H 0.4496 -0.0370 0.6869 0.0635 1.0000 Uiso . . .
H602 H 0.4418 0.0220 0.6335 0.0635 1.0000 Uiso . . .
H603 H 0.5233 -0.0261 0.6220 0.0635 1.0000 Uiso . . .
H801 H 0.1971 -0.1997 0.4099 0.0455 1.0000 Uiso . . .
H802 H 0.1724 -0.1891 0.5048 0.0455 1.0000 Uiso . . .
H803 H 0.2907 -0.2085 0.5045 0.0455 1.0000 Uiso . . .
H1101 H -0.1139 0.1165 0.3386 0.0659 0.7049 Uiso . . 1
H1102 H -0.0355 0.0619 0.3694 0.0659 0.7049 Uiso . . 1
H1103 H -0.0375 0.1398 0.3912 0.0659 0.2951 Uiso . . 2
H1104 H -0.1131 0.0926 0.3248 0.0659 0.2951 Uiso . . 2
H1201 H -0.1405 0.2163 -0.0524 0.0509 1.0000 Uiso . . .
H1202 H -0.2324 0.1824 -0.1325 0.0509 1.0000 Uiso . . .
H1211 H -0.3198 0.2505 -0.0693 0.0608 1.0000 Uiso . . .
H1212 H -0.2616 0.2270 0.0315 0.0608 1.0000 Uiso . . .
H1213 H -0.3497 0.1887 -0.0400 0.0608 1.0000 Uiso . . .
H2101 H 0.2315 0.1906 0.2864 0.0351 1.0000 Uiso . . .
H2102 H 0.2833 0.2058 0.2048 0.0351 1.0000 Uiso . . .
H2111 H 0.4206 0.2001 0.3468 0.0481 1.0000 Uiso . . .
H2112 H 0.3857 0.1362 0.3598 0.0481 1.0000 Uiso . . .
H2113 H 0.4371 0.1513 0.2790 0.0481 1.0000 Uiso . . .
H1111 H -0.0137 0.1226 0.4920 0.0883 0.7057 Uiso . . 1
H1112 H 0.0189 0.1729 0.4346 0.0883 0.7057 Uiso . . 1
H1113 H 0.0966 0.1188 0.4649 0.0883 0.7057 Uiso . . 1
H1114 H -0.0513 0.0627 0.4693 0.0883 0.2943 Uiso . . 2
H1115 H 0.0716 0.0685 0.4676 0.0883 0.2943 Uiso . . 2
H1116 H -0.0084 0.0238 0.4011 0.0883 0.2943 Uiso . . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mn2 . Mn1 Mn3 . 60.534(17) yes
Mn2 . Mn1 N16 . 58.28(9) yes
Mn3 . Mn1 N16 . 118.25(9) yes
Mn2 . Mn1 O1 . 147.26(9) yes
Mn3 . Mn1 O1 . 152.08(9) yes
N16 . Mn1 O1 . 89.60(13) yes
Mn2 . Mn1 O11 . 96.68(8) yes
Mn3 . Mn1 O11 . 87.97(8) yes
N16 . Mn1 O11 . 91.33(12) yes
O1 . Mn1 O11 . 89.63(12) yes
Mn2 . Mn1 O12 . 79.35(8) yes
Mn3 . Mn1 O12 . 94.13(7) yes
N16 . Mn1 O12 . 82.54(12) yes
O1 . Mn1 O12 . 91.22(12) yes
O11 . Mn1 O12 . 173.80(12) yes
Mn2 . Mn1 O123 . 30.74(7) yes
Mn3 . Mn1 O123 . 29.82(7) yes
N16 . Mn1 O123 . 88.59(12) yes
O1 . Mn1 O123 . 177.82(13) yes
O11 . Mn1 O123 . 91.60(11) yes
Mn2 . Mn1 O361 . 120.94(8) yes
Mn3 . Mn1 O361 . 61.41(8) yes
N16 . Mn1 O361 . 177.41(13) yes
O1 . Mn1 O361 . 90.85(12) yes
O11 . Mn1 O361 . 91.23(12) yes
O12 . Mn1 O123 . 87.36(11) yes
O12 . Mn1 O361 . 94.90(11) yes
O123 . Mn1 O361 . 90.91(11) yes
O3 2_555 Mn2 Mn1 . 94.21(6) yes
O3 2_555 Mn2 Mn3 . 78.14(6) yes
Mn1 . Mn2 Mn3 . 59.986(17) yes
O3 2_555 Mn2 N26 . 79.12(11) yes
Mn1 . Mn2 N26 . 118.14(9) yes
Mn3 . Mn2 N26 . 58.45(9) yes
O3 2_555 Mn2 O2 . 92.96(11) yes
Mn1 . Mn2 O2 . 153.19(9) yes
Mn3 . Mn2 O2 . 146.82(9) yes
N26 . Mn2 O2 . 88.59(12) yes
O3 2_555 Mn2 O21 . 168.14(10) yes
Mn1 . Mn2 O21 . 88.79(8) yes
Mn3 . Mn2 O21 . 93.54(7) yes
N26 . Mn2 O21 . 89.34(12) yes
O2 . Mn2 O21 . 89.45(11) yes
O3 2_555 Mn2 O123 . 86.39(10) yes
Mn1 . Mn2 O123 . 30.78(7) yes
Mn3 . Mn2 O123 . 29.24(7) yes
N26 . Mn2 O123 . 87.43(11) yes
O2 . Mn2 O123 . 176.02(12) yes
O3 2_555 Mn2 O162 . 98.92(11) yes
Mn1 . Mn2 O162 . 61.53(8) yes
Mn3 . Mn2 O162 . 120.97(8) yes
N26 . Mn2 O162 . 178.02(13) yes
O2 . Mn2 O162 . 91.83(11) yes
O21 . Mn2 O123 . 90.39(11) yes
O21 . Mn2 O162 . 92.60(12) yes
O123 . Mn2 O162 . 92.15(11) yes
O263 2_555 Mn3 Mn1 . 81.70(6) yes
O263 2_555 Mn3 Mn2 . 87.36(6) yes
Mn1 . Mn3 Mn2 . 59.480(17) yes
O263 2_555 Mn3 N36 . 87.15(11) yes
Mn1 . Mn3 N36 . 58.21(9) yes
Mn2 . Mn3 N36 . 117.60(9) yes
O263 2_555 Mn3 O3 . 83.84(10) yes
Mn1 . Mn3 O3 . 144.18(8) yes
Mn2 . Mn3 O3 . 151.96(8) yes
N36 . Mn3 O3 . 88.55(12) yes
O263 2_555 Mn3 O30 . 173.29(10) yes
Mn1 . Mn3 O30 . 104.29(8) yes
Mn2 . Mn3 O30 . 98.26(8) yes
N36 . Mn3 O30 . 93.44(12) yes
O3 . Mn3 O30 . 89.48(11) yes
O263 2_555 Mn3 O123 . 84.76(10) yes
Mn1 . Mn3 O123 . 30.07(8) yes
Mn2 . Mn3 O123 . 29.45(8) yes
N36 . Mn3 O123 . 88.16(12) yes
O3 . Mn3 O123 . 168.28(12) yes
O263 2_555 Mn3 O263 . 84.78(10) yes
Mn1 . Mn3 O263 . 118.76(8) yes
Mn2 . Mn3 O263 . 60.47(7) yes
N36 . Mn3 O263 . 171.77(12) yes
O3 . Mn3 O263 . 92.17(11) yes
O30 . Mn3 O123 . 101.94(11) yes
O30 . Mn3 O263 . 94.77(11) yes
O123 . Mn3 O263 . 89.50(11) yes
C4 . C3 O30 . 117.7(4) yes
C4 . C3 O31 . 116.5(3) yes
O30 . C3 O31 . 125.7(4) yes
C3 . C4 C5 . 119.7(4) yes
C3 . C4 C9 . 120.4(4) yes
C5 . C4 C9 . 119.9(4) yes
C4 . C5 C6 . 120.8(4) yes
C4 . C5 H51 . 119.5 no
C6 . C5 H51 . 119.6 no
C5 . C6 C7 . 118.1(4) yes
C5 . C6 C60 . 120.9(5) yes
C7 . C6 C60 . 121.0(4) yes
C6 . C7 C8 . 122.2(4) yes
C6 . C7 H71 . 118.8 no
C8 . C7 H71 . 119.0 no
C7 . C8 C9 . 118.4(4) yes
C7 . C8 C80 . 120.6(4) yes
C9 . C8 C80 . 120.9(4) yes
C8 . C9 C4 . 120.6(4) yes
C8 . C9 H91 . 119.9 no
C4 . C9 H91 . 119.6 no
C11 . C10 C15 . 119.6(4) yes
C11 . C10 O1 . 117.6(4) yes
C15 . C10 O1 . 122.7(4) yes
C10 . C11 C12 . 121.1(4) yes
C10 . C11 H111 . 119.4 no
C12 . C11 H111 . 119.5 no
C11 . C12 C13 . 119.6(4) yes
C11 . C12 H121 . 120.3 no
C13 . C12 H121 . 120.1 no
C12 . C13 C14 . 120.2(4) yes
C12 . C13 H131 . 119.9 no
C14 . C13 H131 . 119.9 no
C13 . C14 C15 . 121.9(4) yes
C13 . C14 H141 . 118.8 no
C15 . C14 H141 . 119.2 no
C10 . C15 C14 . 117.4(4) yes
C10 . C15 C16 . 123.8(4) yes
C14 . C15 C16 . 118.7(4) yes
C15 . C16 C17 . 120.0(4) yes
C15 . C16 N16 . 118.7(3) yes
C17 . C16 N16 . 121.3(4) yes
C16 . C17 C18 . 112.4(4) yes
C16 . C17 H171 . 108.4 no
C18 . C17 H171 . 109.5 no
C16 . C17 H172 . 108.9 no
C18 . C17 H172 . 108.0 no
H171 . C17 H172 . 109.6 no
C17 . C18 H181 . 109.2 no
C17 . C18 H182 . 109.1 no
H181 . C18 H182 . 109.8 no
C17 . C18 H183 . 109.4 no
H181 . C18 H183 . 109.7 no
H182 . C18 H183 . 109.6 no
C21 . C20 C25 . 118.6(4) yes
C21 . C20 O2 . 118.3(3) yes
C25 . C20 O2 . 123.0(3) yes
C20 . C21 C22 . 121.7(4) yes
C20 . C21 H211 . 119.2 no
C22 . C21 H211 . 119.1 no
C21 . C22 C23 . 120.4(4) yes
C21 . C22 H221 . 119.7 no
C23 . C22 H221 . 119.9 no
C22 . C23 C24 . 118.8(4) yes
C22 . C23 H231 . 120.7 no
C24 . C23 H231 . 120.5 no
C23 . C24 C25 . 122.4(4) yes
C23 . C24 H241 . 118.8 no
C25 . C24 H241 . 118.8 no
C20 . C25 C24 . 118.1(3) yes
C20 . C25 C26 . 122.9(3) yes
C24 . C25 C26 . 119.0(3) yes
C25 . C26 C27 . 120.8(3) yes
C25 . C26 N26 . 118.5(3) yes
C27 . C26 N26 . 120.6(3) yes
C26 . C27 C28 . 110.9(3) yes
C26 . C27 H271 . 109.4 no
C28 . C27 H271 . 109.7 no
C26 . C27 H272 . 108.7 no
C28 . C27 H272 . 108.7 no
H271 . C27 H272 . 109.6 no
C27 . C28 H281 . 109.1 no
C27 . C28 H282 . 110.4 no
H281 . C28 H282 . 109.4 no
C27 . C28 H283 . 109.6 no
H281 . C28 H283 . 109.0 no
H282 . C28 H283 . 109.2 no
C31 . C30 C35 . 118.9(3) yes
C31 . C30 O3 . 118.3(3) yes
C35 . C30 O3 . 122.7(3) yes
C30 . C31 C32 . 121.3(4) yes
C30 . C31 H311 . 119.4 no
C32 . C31 H311 . 119.3 no
C31 . C32 C33 . 120.1(4) yes
C31 . C32 H321 . 120.0 no
C33 . C32 H321 . 119.8 no
C32 . C33 C34 . 119.2(4) yes
C32 . C33 H331 . 120.2 no
C34 . C33 H331 . 120.5 no
C33 . C34 C35 . 122.3(4) yes
C33 . C34 H341 . 118.9 no
C35 . C34 H341 . 118.8 no
C30 . C35 C34 . 118.0(4) yes
C30 . C35 C36 . 122.6(3) yes
C34 . C35 C36 . 119.2(4) yes
C35 . C36 C37 . 119.4(3) yes
C35 . C36 N36 . 120.5(3) yes
C37 . C36 N36 . 120.1(4) yes
C36 . C37 C38 . 110.3(5) yes
C36 . C37 H371 . 111.3 no
C38 . C37 H371 . 111.3 no
C36 . C37 H372 . 109.3 no
C38 . C37 H372 . 109.6 no
H371 . C37 H372 . 104.8 no
C37 . C38 H381 . 110.3 no
C37 . C38 H382 . 109.1 no
H381 . C38 H382 . 110.5 no
C37 . C38 H383 . 107.3 no
H381 . C38 H383 . 109.6 no
H382 . C38 H383 . 110.0 no
C6 . C60 H601 . 110.2 no
C6 . C60 H602 . 110.1 no
H601 . C60 H602 . 109.8 no
C6 . C60 H603 . 109.1 no
H601 . C60 H603 . 108.4 no
H602 . C60 H603 . 109.3 no
C8 . C80 H801 . 110.1 no
C8 . C80 H802 . 109.9 no
H801 . C80 H802 . 108.5 no
C8 . C80 H803 . 110.3 no
H801 . C80 H803 . 108.4 no
H802 . C80 H803 . 109.5 no
C1110 . C110 O11 . 111.3(6) yes
C1110 . C110 H1101 . 110.2 no
O11 . C110 H1101 . 108.4 no
C1110 . C110 H1102 . 110.2 no
O11 . C110 H1102 . 108.8 no
H1101 . C110 H1102 . 107.8 no
C121 . C120 O12 . 111.6(4) yes
C121 . C120 H1201 . 108.6 no
O12 . C120 H1201 . 109.3 no
C121 . C120 H1202 . 108.0 no
O12 . C120 H1202 . 109.2 no
H1201 . C120 H1202 . 110.1 no
C120 . C121 H1211 . 111.1 no
C120 . C121 H1212 . 109.1 no
H1211 . C121 H1212 . 108.4 no
C120 . C121 H1213 . 108.9 no
H1211 . C121 H1213 . 109.9 no
H1212 . C121 H1213 . 109.3 no
C211 . C210 O21 . 110.6(4) yes
C211 . C210 H2101 . 109.0 no
O21 . C210 H2101 . 109.1 no
C211 . C210 H2102 . 109.3 no
O21 . C210 H2102 . 109.4 no
H2101 . C210 H2102 . 109.4 no
C210 . C211 H2111 . 109.5 no
C210 . C211 H2112 . 109.6 no
H2111 . C211 H2112 . 109.6 no
C210 . C211 H2113 . 109.3 no
H2111 . C211 H2113 . 109.4 no
H2112 . C211 H2113 . 109.5 no
C110 . C1110 H1111 . 109.3 no
C110 . C1110 H1112 . 109.4 no
H1111 . C1110 H1112 . 109.6 no
C110 . C1110 H1113 . 109.3 no
H1111 . C1110 H1113 . 109.6 no
H1112 . C1110 H1113 . 109.6 no
C110 . C1111 H1114 . 109.3 no
C110 . C1111 H1115 . 109.3 no
H1114 . C1111 H1115 . 109.5 no
C110 . C1111 H1116 . 109.4 no
H1114 . C1111 H1116 . 109.6 no
H1115 . C1111 H1116 . 109.7 no
Mn1 . N16 C16 . 127.2(3) yes
Mn1 . N16 O162 . 115.5(2) yes
C16 . N16 O162 . 116.9(3) yes
Mn2 . N26 C26 . 127.5(3) yes
Mn2 . N26 O263 . 114.7(2) yes
C26 . N26 O263 . 117.8(3) yes
Mn3 . N36 C36 . 125.6(3) yes
Mn3 . N36 O361 . 116.8(2) yes
C36 . N36 O361 . 117.5(3) yes
C10 . O1 Mn1 . 122.3(3) yes
C20 . O2 Mn2 . 120.3(2) yes
C30 . O3 Mn2 2_555 114.2(2) yes
C30 . O3 Mn3 . 119.3(2) yes
Mn2 2_555 O3 Mn3 . 117.86(12) yes
Mn1 . O11 C110 . 123.9(3) yes
Mn1 . O11 H11 . 115(4) no
C110 . O11 H11 . 110(4) no
C120 . O12 Mn1 . 127.6(3) yes
C120 . O12 H12 . 109(4) no
Mn1 . O12 H12 . 105(4) no
Mn2 . O21 C210 . 129.8(3) yes
Mn2 . O21 H21 . 113(3) no
C210 . O21 H21 . 110(3) no
Mn3 . O30 C3 . 141.2(3) yes
Mn1 . O123 Mn2 . 118.48(13) yes
Mn1 . O123 Mn3 . 120.11(13) yes
Mn2 . O123 Mn3 . 121.31(13) yes
N16 . O162 Mn2 . 114.0(2) yes
N26 . O263 Mn3 2_555 111.09(19) yes
N26 . O263 Mn3 . 113.44(19) yes
Mn3 2_555 O263 Mn3 . 95.22(10) yes
N36 . O361 Mn1 . 115.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 Mn2 . 3.2475(8) yes
Mn1 Mn3 . 3.2643(8) yes
Mn1 N16 . 2.004(3) yes
Mn1 O1 . 1.865(3) yes
Mn1 O11 . 2.239(3) yes
Mn1 O12 . 2.334(3) yes
Mn1 O123 . 1.890(3) yes
Mn1 O361 . 1.916(3) yes
Mn2 O3 2_555 2.480(3) yes
Mn2 Mn3 . 3.2821(8) yes
Mn2 N26 . 2.001(3) yes
Mn2 O2 . 1.866(3) yes
Mn2 O21 . 2.195(3) yes
Mn2 O123 . 1.889(3) yes
Mn2 O162 . 1.918(3) yes
Mn3 O263 2_555 2.434(2) yes
Mn3 N36 . 2.002(3) yes
Mn3 O3 . 1.925(3) yes
Mn3 O30 . 2.131(3) yes
Mn3 O123 . 1.877(2) yes
Mn3 O263 . 1.951(3) yes
C3 C4 . 1.511(5) yes
C3 O30 . 1.252(5) yes
C3 O31 . 1.265(5) yes
C4 C5 . 1.385(6) yes
C4 C9 . 1.389(5) yes
C5 C6 . 1.394(6) yes
C5 H51 . 0.952 no
C6 C7 . 1.389(7) yes
C6 C60 . 1.505(7) yes
C7 C8 . 1.390(7) yes
C7 H71 . 0.951 no
C8 C9 . 1.390(6) yes
C8 C80 . 1.503(6) yes
C9 H91 . 0.951 no
C10 C11 . 1.401(6) yes
C10 C15 . 1.412(5) yes
C10 O1 . 1.337(5) yes
C11 C12 . 1.376(6) yes
C11 H111 . 0.950 no
C12 C13 . 1.385(7) yes
C12 H121 . 0.949 no
C13 C14 . 1.370(7) yes
C13 H131 . 0.949 no
C14 C15 . 1.408(6) yes
C14 H141 . 0.952 no
C15 C16 . 1.463(6) yes
C16 C17 . 1.497(6) yes
C16 N16 . 1.303(5) yes
C17 C18 . 1.518(8) yes
C17 H171 . 0.988 no
C17 H172 . 0.989 no
C18 H181 . 0.978 no
C18 H182 . 0.978 no
C18 H183 . 0.984 no
C20 C21 . 1.403(5) yes
C20 C25 . 1.415(5) yes
C20 O2 . 1.334(5) yes
C21 C22 . 1.376(6) yes
C21 H211 . 0.949 no
C22 C23 . 1.390(6) yes
C22 H221 . 0.950 no
C23 C24 . 1.380(6) yes
C23 H231 . 0.951 no
C24 C25 . 1.409(5) yes
C24 H241 . 0.950 no
C25 C26 . 1.471(5) yes
C26 C27 . 1.503(5) yes
C26 N26 . 1.300(5) yes
C27 C28 . 1.530(6) yes
C27 H271 . 0.987 no
C27 H272 . 0.989 no
C28 H281 . 0.978 no
C28 H282 . 0.978 no
C28 H283 . 0.979 no
C30 C31 . 1.402(5) yes
C30 C35 . 1.412(5) yes
C30 O3 . 1.352(4) yes
C31 C32 . 1.379(6) yes
C31 H311 . 0.951 no
C32 C33 . 1.388(6) yes
C32 H321 . 0.949 no
C33 C34 . 1.372(6) yes
C33 H331 . 0.950 no
C34 C35 . 1.408(6) yes
C34 H341 . 0.951 no
C35 C36 . 1.465(5) yes
C36 C37 . 1.511(6) yes
C36 N36 . 1.291(5) yes
C37 C38 . 1.468(9) yes
C37 H371 . 0.989 no
C37 H372 . 0.987 no
C38 H381 . 0.985 no
C38 H382 . 0.984 no
C38 H383 . 0.984 no
C60 H601 . 0.977 no
C60 H602 . 0.977 no
C60 H603 . 0.976 no
C80 H801 . 0.979 no
C80 H802 . 0.976 no
C80 H803 . 0.978 no
C110 C1110 . 1.437(8) yes
C110 O11 . 1.423(6) yes
C110 H1101 . 1.003 no
C110 H1102 . 0.997 no
C120 C121 . 1.504(8) yes
C120 O12 . 1.445(6) yes
C120 H1201 . 0.996 no
C120 H1202 . 0.993 no
C121 H1211 . 0.982 no
C121 H1212 . 0.977 no
C121 H1213 . 0.978 no
C210 C211 . 1.503(7) yes
C210 O21 . 1.427(5) yes
C210 H2101 . 0.993 no
C210 H2102 . 0.989 no
C211 H2111 . 0.980 no
C211 H2112 . 0.979 no
C211 H2113 . 0.981 no
C1110 H1111 . 0.980 no
C1110 H1112 . 0.979 no
C1110 H1113 . 0.979 no
C1111 H1114 . 0.980 no
C1111 H1115 . 0.979 no
C1111 H1116 . 0.978 no
N16 O162 . 1.376(4) yes
N26 O263 . 1.392(4) yes
N36 O361 . 1.366(4) yes
O11 H11 . 0.819(10) no
O12 H12 . 0.819(10) no
O21 H21 . 0.818(10) no
