#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316357.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_4316357
loop_
_publ_author_name
'Iurii L. Malaestean'
'Victor Ch. Kravtsov'
'Manfred Speldrich'
'Galina Dulcevscaia'
'Yurii A. Simonov'
'Janusz Lipkowski'
'Arkady Ellern'
'Svetlana G. Baca'
'Paul Kögerler'
_publ_section_title
;
 One-Dimensional Coordination Polymers from Hexanuclear Manganese
 Carboxylate Clusters Featuring a {MnII4MnIII2(μ4-O)2} Core and Spacer
 Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7764
_journal_page_last               7772
_journal_paper_doi               10.1021/ic100541m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C65 H120 Mn6 N2 O28'
_chemical_formula_weight         1707.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-22 # Formatted by publCIF
;
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 119.329(3)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            8
_cell_length_a                   28.5660(14)
_cell_length_b                   28.2130(14)
_cell_length_c                   24.0420(16)
_cell_measurement_temperature    100(2)
_cell_volume                     16892.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39605
_diffrn_reflns_theta_full        23.15
_diffrn_reflns_theta_max         23.15
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         11874
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0766
_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)+(0.1620P)²+48.9754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                8802
_reflns_number_total             11874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100541m_si_001_1.cif
_cod_data_source_block           v7new
_cod_original_cell_volume        16892.6(16)
_cod_database_code               4316357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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 0.70087(5) 0.23164(4) 0.22345(5) 0.0230(3) Uani 1 1 d . E .
Mn2 Mn 0.79473(4) 0.03887(4) 0.24876(5) 0.0205(3) Uani 1 1 d . . .
Mn3 Mn 0.65875(4) 0.14004(4) 0.09412(5) 0.0213(3) Uani 1 1 d . . .
Mn4 Mn 0.78490(4) 0.10776(4) 0.37665(5) 0.0243(3) Uani 1 1 d D . .
Mn5 Mn 0.78158(4) 0.14991(4) 0.23709(5) 0.0188(3) Uani 1 1 d . . .
Mn6 Mn 0.69004(4) 0.10955(4) 0.23436(5) 0.0182(3) Uani 1 1 d . E .
O24 O 0.70641(18) 0.16005(16) 0.1948(2) 0.0193(11) Uani 1 1 d . E .
O25 O 0.76527(18) 0.09996(17) 0.2768(2) 0.0219(11) Uani 1 1 d . E .
O1 O 0.6901(2) 0.30379(17) 0.2511(3) 0.0341(13) Uani 1 1 d . . .
N1 N 0.7262(3) 0.3536(2) 0.2089(4) 0.0436(19) Uani 1 1 d . . .
H1A H 0.7415 0.3302 0.1996 0.052 Uiso 1 1 calc R E .
H1B H 0.7303 0.3830 0.1996 0.052 Uiso 1 1 calc R . .
N2 N 0.6707(2) 0.4698(2) 0.2695(3) 0.0260(15) Uani 1 1 d . . .
C1 C 0.6974(3) 0.3449(3) 0.2366(4) 0.0276(18) Uani 1 1 d . E .
C2 C 0.6720(3) 0.3861(3) 0.2504(4) 0.0267(18) Uani 1 1 d . . .
C3 C 0.6939(3) 0.4308(3) 0.2604(3) 0.0259(18) Uani 1 1 d . E .
H3 H 0.7271 0.4346 0.2609 0.031 Uiso 1 1 calc R . .
C4 C 0.6238(3) 0.4636(3) 0.2685(4) 0.0315(19) Uani 1 1 d . E .
H4 H 0.6059 0.4907 0.2726 0.038 Uiso 1 1 calc R . .
C5 C 0.6000(3) 0.4196(3) 0.2619(4) 0.039(2) Uani 1 1 d . . .
H5 H 0.5677 0.4165 0.2638 0.046 Uiso 1 1 calc R E .
C6 C 0.6245(3) 0.3798(3) 0.2522(4) 0.037(2) Uani 1 1 d . E .
H6 H 0.6090 0.3492 0.2471 0.044 Uiso 1 1 calc R . .
O2 O 0.6317(2) 0.24633(19) 0.1351(3) 0.0357(14) Uani 1 1 d . . .
O3 O 0.6433(2) 0.21092(19) 0.0597(3) 0.0332(13) Uani 1 1 d . A .
C7 C 0.6238(3) 0.2432(3) 0.0786(4) 0.032(2) Uani 1 1 d . A .
C8 C 0.5882(3) 0.2809(3) 0.0298(4) 0.040(2) Uani 1 1 d . . .
C9 C 0.5553(10) 0.3094(8) 0.0518(10) 0.065(7) Uiso 0.55(2) 1 d P A 1
H9A H 0.5384 0.2879 0.0689 0.098 Uiso 0.55(2) 1 calc PR A 1
H9B H 0.5273 0.3270 0.0156 0.098 Uiso 0.55(2) 1 calc PR A 1
H9C H 0.5787 0.3316 0.0852 0.098 Uiso 0.55(2) 1 calc PR A 1
C10 C 0.6265(7) 0.3093(6) 0.0150(10) 0.034(4) Uiso 0.55(2) 1 d P A 1
H10A H 0.6419 0.2883 -0.0043 0.051 Uiso 0.55(2) 1 calc PR A 1
H10B H 0.6554 0.3227 0.0546 0.051 Uiso 0.55(2) 1 calc PR A 1
H10C H 0.6067 0.3350 -0.0148 0.051 Uiso 0.55(2) 1 calc PR A 1
C11 C 0.5459(7) 0.2520(6) -0.0329(9) 0.046(6) Uiso 0.55(2) 1 d P A 1
H11A H 0.5221 0.2333 -0.0229 0.069 Uiso 0.55(2) 1 calc PR A 1
H11B H 0.5655 0.2308 -0.0466 0.069 Uiso 0.55(2) 1 calc PR A 1
H11C H 0.5246 0.2744 -0.0673 0.069 Uiso 0.55(2) 1 calc PR A 1
C9* C 0.5866(10) 0.3246(8) 0.0707(11) 0.046(7) Uiso 0.45(2) 1 d P A 2
H9*1 H 0.5635 0.3495 0.0420 0.068 Uiso 0.45(2) 1 calc PR A 2
H9*2 H 0.6230 0.3370 0.0970 0.068 Uiso 0.45(2) 1 calc PR A 2
H9*3 H 0.5723 0.3142 0.0984 0.068 Uiso 0.45(2) 1 calc PR A 2
C10* C 0.6122(9) 0.3005(8) -0.0109(13) 0.039(6) Uiso 0.45(2) 1 d P A 2
H10D H 0.6069 0.2774 -0.0438 0.059 Uiso 0.45(2) 1 calc PR A 2
H10E H 0.6507 0.3063 0.0166 0.059 Uiso 0.45(2) 1 calc PR A 2
H10F H 0.5942 0.3303 -0.0311 0.059 Uiso 0.45(2) 1 calc PR A 2
C11* C 0.5374(8) 0.2632(8) -0.0066(11) 0.044(7) Uiso 0.45(2) 1 d P A 2
H11D H 0.5220 0.2556 0.0209 0.066 Uiso 0.45(2) 1 calc PR A 2
H11E H 0.5390 0.2343 -0.0283 0.066 Uiso 0.45(2) 1 calc PR A 2
H11F H 0.5149 0.2868 -0.0383 0.066 Uiso 0.45(2) 1 calc PR A 2
O4 O 0.7505(2) 0.26195(18) 0.1855(3) 0.0342(14) Uani 1 1 d . . .
O5 O 0.79610(18) 0.19684(16) 0.1873(2) 0.0213(11) Uani 1 1 d . B .
C12 C 0.7841(3) 0.2408(3) 0.1749(4) 0.0278(18) Uani 1 1 d . B .
C13 C 0.8148(4) 0.2684(3) 0.1485(5) 0.044(2) Uani 1 1 d D . .
C14 C 0.8726(6) 0.2531(6) 0.1773(9) 0.049(4) Uani 0.616(14) 1 d PU B 1
H14A H 0.8742 0.2189 0.1712 0.073 Uiso 0.616(14) 1 calc PR B 1
H14B H 0.8916 0.2604 0.2230 0.073 Uiso 0.616(14) 1 calc PR B 1
H14C H 0.8897 0.2700 0.1563 0.073 Uiso 0.616(14) 1 calc PR B 1
C15 C 0.8052(6) 0.3205(5) 0.1443(8) 0.040(4) Uani 0.616(14) 1 d PU B 1
H15A H 0.8233 0.3354 0.1231 0.059 Uiso 0.616(14) 1 calc PR B 1
H15B H 0.8194 0.3336 0.1873 0.059 Uiso 0.616(14) 1 calc PR B 1
H15C H 0.7665 0.3267 0.1196 0.059 Uiso 0.616(14) 1 calc PR B 1
C16 C 0.7837(6) 0.2503(5) 0.0727(7) 0.044(4) Uani 0.616(14) 1 d PU B 1
H16A H 0.8042 0.2606 0.0520 0.067 Uiso 0.616(14) 1 calc PR B 1
H16B H 0.7476 0.2640 0.0503 0.067 Uiso 0.616(14) 1 calc PR B 1
H16C H 0.7811 0.2156 0.0713 0.067 Uiso 0.616(14) 1 calc PR B 1
C14* C 0.8540(11) 0.2982(10) 0.2063(12) 0.068(9) Uiso 0.384(14) 1 d PD B 2
H14D H 0.8773 0.2771 0.2415 0.102 Uiso 0.384(14) 1 calc PR B 2
H14E H 0.8336 0.3186 0.2199 0.102 Uiso 0.384(14) 1 calc PR B 2
H14F H 0.8760 0.3179 0.1945 0.102 Uiso 0.384(14) 1 calc PR B 2
C15* C 0.7800(9) 0.3046(8) 0.1023(11) 0.038(6) Uiso 0.384(14) 1 d PD B 2
H15D H 0.8013 0.3239 0.0889 0.057 Uiso 0.384(14) 1 calc PR B 2
H15E H 0.7646 0.3249 0.1223 0.057 Uiso 0.384(14) 1 calc PR B 2
H15F H 0.7510 0.2889 0.0649 0.057 Uiso 0.384(14) 1 calc PR B 2
C16* C 0.8487(10) 0.2389(8) 0.1319(13) 0.046(7) Uiso 0.384(14) 1 d PD B 2
H16D H 0.8659 0.2590 0.1139 0.069 Uiso 0.384(14) 1 calc PR B 2
H16E H 0.8264 0.2150 0.1005 0.069 Uiso 0.384(14) 1 calc PR B 2
H16F H 0.8762 0.2232 0.1704 0.069 Uiso 0.384(14) 1 calc PR B 2
O6 O 0.7848(2) 0.20912(17) 0.3022(2) 0.0255(12) Uani 1 1 d . E .
O7 O 0.8269(2) 0.1737(2) 0.3972(2) 0.0344(14) Uani 1 1 d . E .
C17 C 0.8171(3) 0.2088(3) 0.3613(4) 0.0270(18) Uani 1 1 d . . .
C18 C 0.8474(3) 0.2559(3) 0.3927(4) 0.045(2) Uani 1 1 d D C .
C19 C 0.8078(8) 0.2942(7) 0.3768(12) 0.061(7) Uani 0.50 1 d PDU C 1
H19A H 0.7813 0.2832 0.3886 0.091 Uiso 0.50 1 d PR C 1
H19B H 0.7898 0.3013 0.3311 0.091 Uiso 0.50 1 d PR C 1
H19C H 0.8255 0.3228 0.4011 0.091 Uiso 0.50 1 d PR C 1
C20 C 0.8927(8) 0.2603(8) 0.3802(13) 0.067(6) Uani 0.50 1 d PDU C 1
H20A H 0.8769 0.2578 0.3338 0.101 Uiso 0.50 1 d PR C 1
H20B H 0.9201 0.2357 0.4009 0.101 Uiso 0.50 1 d PR C 1
H20C H 0.9092 0.2916 0.3943 0.101 Uiso 0.50 1 d PR C 1
C21 C 0.8727(10) 0.2496(8) 0.4644(7) 0.075(7) Uani 0.50 1 d PDU C 1
H21A H 0.8820 0.2805 0.4858 0.113 Uiso 0.50 1 d PR C 1
H21B H 0.9054 0.2309 0.4781 0.113 Uiso 0.50 1 d PR C 1
H21C H 0.8485 0.2328 0.4756 0.113 Uiso 0.50 1 d PR C 1
C19* C 0.8150(9) 0.2852(7) 0.4113(12) 0.056(6) Uani 0.50 1 d PDU C 2
H19D H 0.8098 0.2679 0.4432 0.085 Uiso 0.50 1 d PR C 2
H19E H 0.7799 0.2925 0.3744 0.085 Uiso 0.50 1 d PR C 2
H19F H 0.8343 0.3148 0.4300 0.085 Uiso 0.50 1 d PR C 2
C20* C 0.8530(11) 0.2827(9) 0.3408(10) 0.085(7) Uani 0.50 1 d PDU C 2
H20D H 0.8170 0.2940 0.3099 0.127 Uiso 0.50 1 d PR C 2
H20E H 0.8665 0.2618 0.3193 0.127 Uiso 0.50 1 d PR C 2
H20F H 0.8772 0.3098 0.3593 0.127 Uiso 0.50 1 d PR C 2
C21* C 0.9048(7) 0.2468(9) 0.4374(13) 0.089(8) Uani 0.50 1 d PDU C 2
H21D H 0.9233 0.2773 0.4445 0.134 Uiso 0.50 1 d PR C 2
H21E H 0.9173 0.2251 0.4156 0.134 Uiso 0.50 1 d PR C 2
H21F H 0.9124 0.2332 0.4785 0.134 Uiso 0.50 1 d PR C 2
O8 O 0.6660(2) 0.21583(18) 0.2810(3) 0.0311(13) Uani 1 1 d . . .
O9 O 0.7044(2) 0.14706(18) 0.3236(2) 0.0260(12) Uani 1 1 d . E .
C22 C 0.6783(3) 0.1839(3) 0.3216(4) 0.0297(19) Uani 1 1 d . E .
C23 C 0.6641(3) 0.1906(3) 0.3753(3) 0.0264(17) Uani 1 1 d . . .
C24 C 0.6519(4) 0.1419(3) 0.3938(4) 0.042(2) Uani 1 1 d . E .
H3D1 H 0.6845 0.1224 0.4124 0.063 Uiso 1 1 calc R . .
H3D2 H 0.6237 0.1262 0.3558 0.063 Uiso 1 1 calc R . .
H3D3 H 0.6397 0.1460 0.4252 0.063 Uiso 1 1 calc R . .
C25 C 0.7120(4) 0.2135(4) 0.4303(4) 0.051(3) Uani 1 1 d . E .
H4D1 H 0.7055 0.2166 0.4666 0.077 Uiso 1 1 calc R . .
H4D2 H 0.7177 0.2450 0.4174 0.077 Uiso 1 1 calc R . .
H4D3 H 0.7439 0.1939 0.4427 0.077 Uiso 1 1 calc R . .
C26 C 0.6154(3) 0.2244(3) 0.3531(4) 0.039(2) Uani 1 1 d . E .
H5D1 H 0.6054 0.2268 0.3867 0.058 Uiso 1 1 calc R . .
H5D2 H 0.5849 0.2119 0.3141 0.058 Uiso 1 1 calc R . .
H5D3 H 0.6250 0.2559 0.3446 0.058 Uiso 1 1 calc R . .
O10 O 0.72098(19) 0.00592(16) 0.1846(2) 0.0247(12) Uani 1 1 d . . .
O11 O 0.66643(18) 0.06813(16) 0.1433(2) 0.0200(11) Uani 1 1 d . E .
C27 C 0.6779(3) 0.0246(3) 0.1436(3) 0.0221(17) Uani 1 1 d . E .
C28 C 0.6360(3) -0.0070(3) 0.0911(4) 0.0257(17) Uani 1 1 d . . .
C29 C 0.5797(3) 0.0108(3) 0.0703(4) 0.037(2) Uani 1 1 d . E .
H3E1 H 0.5535 -0.0095 0.0360 0.056 Uiso 1 1 calc R . .
H3E2 H 0.5761 0.0434 0.0549 0.056 Uiso 1 1 calc R . .
H3E3 H 0.5731 0.0098 0.1067 0.056 Uiso 1 1 calc R . .
C30 C 0.6422(4) -0.0586(3) 0.1136(4) 0.042(2) Uani 1 1 d . E .
H4E1 H 0.6346 -0.0609 0.1491 0.062 Uiso 1 1 calc R . .
H4E2 H 0.6790 -0.0692 0.1278 0.062 Uiso 1 1 calc R . .
H4E3 H 0.6169 -0.0786 0.0783 0.062 Uiso 1 1 calc R . .
C31 C 0.6473(4) -0.0049(3) 0.0350(4) 0.045(2) Uani 1 1 d . E .
H5E1 H 0.6210 -0.0244 -0.0002 0.068 Uiso 1 1 calc R . .
H5E2 H 0.6835 -0.0170 0.0487 0.068 Uiso 1 1 calc R . .
H5E3 H 0.6447 0.0280 0.0207 0.068 Uiso 1 1 calc R . .
O12 O 0.8173(2) 0.00444(18) 0.3377(2) 0.0287(12) Uani 1 1 d . . .
O13 O 0.8524(2) 0.0616(2) 0.4119(2) 0.0348(14) Uani 1 1 d . E .
C32 C 0.8507(3) 0.0188(3) 0.3928(4) 0.0275(18) Uani 1 1 d . E .
C33 C 0.8900(3) -0.0167(3) 0.4384(4) 0.0325(19) Uani 1 1 d . . .
C34 C 0.9223(3) -0.0379(4) 0.4101(5) 0.051(3) Uani 1 1 d . E .
H3F1 H 0.8979 -0.0486 0.3665 0.066 Uiso 1 1 calc R . .
H3F2 H 0.9431 -0.0649 0.4361 0.066 Uiso 1 1 calc R . .
H3F3 H 0.9467 -0.0138 0.4093 0.066 Uiso 1 1 calc R . .
C35 C 0.9269(4) 0.0047(4) 0.5037(5) 0.069(3) Uani 1 1 d . E .
H4F1 H 0.9502 0.0285 0.4998 0.089 Uiso 1 1 calc R . .
H4F2 H 0.9491 -0.0204 0.5330 0.089 Uiso 1 1 calc R . .
H4F3 H 0.9053 0.0197 0.5202 0.089 Uiso 1 1 calc R . .
C36 C 0.8576(4) -0.0560(4) 0.4478(6) 0.068(3) Uani 1 1 d . E .
H5F1 H 0.8310 -0.0418 0.4573 0.088 Uiso 1 1 calc R . .
H5F2 H 0.8818 -0.0763 0.4834 0.088 Uiso 1 1 calc R . .
H5F3 H 0.8392 -0.0749 0.4088 0.088 Uiso 1 1 calc R . .
O14 O 0.87436(18) 0.06488(17) 0.2873(2) 0.0235(12) Uani 1 1 d . . .
O15 O 0.85990(19) 0.14297(18) 0.2893(2) 0.0256(12) Uani 1 1 d . E .
C37 C 0.8903(3) 0.1062(3) 0.3006(3) 0.0262(18) Uani 1 1 d . E .
C38 C 0.9511(3) 0.1160(3) 0.3347(4) 0.0314(19) Uani 1 1 d . . .
C39 C 0.9688(3) 0.1178(3) 0.4060(4) 0.040(2) Uani 1 1 d . E .
H3G1 H 1.0072 0.1255 0.4302 0.060 Uiso 1 1 calc R . .
H3G2 H 0.9625 0.0869 0.4197 0.060 Uiso 1 1 calc R . .
H3G3 H 0.9482 0.1421 0.4137 0.060 Uiso 1 1 calc R . .
C40 C 0.9801(3) 0.0759(3) 0.3224(4) 0.044(2) Uani 1 1 d . E .
H4G1 H 0.9668 0.0731 0.2764 0.067 Uiso 1 1 calc R . .
H4G2 H 0.9734 0.0461 0.3384 0.067 Uiso 1 1 calc R . .
H4G3 H 1.0187 0.0824 0.3443 0.067 Uiso 1 1 calc R . .
C41 C 0.9639(3) 0.1626(3) 0.3133(4) 0.048(3) Uani 1 1 d . E .
H5G1 H 0.9527 0.1608 0.2678 0.072 Uiso 1 1 calc R . .
H5G2 H 1.0026 0.1685 0.3378 0.072 Uiso 1 1 calc R . .
H5G3 H 0.9446 0.1884 0.3206 0.072 Uiso 1 1 calc R . .
O16 O 0.78235(19) 0.09460(16) 0.1714(2) 0.0200(11) Uani 1 1 d . E .
O17 O 0.72129(19) 0.12233(18) 0.0767(2) 0.0258(11) Uani 1 1 d U E .
C42 C 0.7652(3) 0.1027(3) 0.1123(3) 0.0202(13) Uani 1 1 d U . .
C43 C 0.8009(3) 0.0888(3) 0.0836(4) 0.0256(17) Uani 1 1 d . E .
C44 C 0.7961(4) 0.0341(3) 0.0761(4) 0.036(2) Uani 1 1 d . . .
H3H1 H 0.8063 0.0196 0.1175 0.054 Uiso 1 1 calc R E .
H3H2 H 0.8201 0.0227 0.0607 0.054 Uiso 1 1 calc R . .
H3H3 H 0.7590 0.0256 0.0455 0.054 Uiso 1 1 calc R . .
C45 C 0.8589(3) 0.1013(4) 0.1304(4) 0.046(2) Uani 1 1 d . . .
H4H1 H 0.8626 0.1358 0.1351 0.069 Uiso 1 1 calc R E .
H4H2 H 0.8822 0.0893 0.1143 0.069 Uiso 1 1 calc R . .
H4H3 H 0.8694 0.0869 0.1719 0.069 Uiso 1 1 calc R . .
C46 C 0.7807(4) 0.1121(3) 0.0187(4) 0.037(2) Uani 1 1 d . . .
H5H1 H 0.7443 0.1008 -0.0107 0.055 Uiso 1 1 calc R E .
H5H2 H 0.8046 0.1039 0.0017 0.055 Uiso 1 1 calc R . .
H5H3 H 0.7801 0.1466 0.0233 0.055 Uiso 1 1 calc R . .
O18 O 0.5835(2) 0.14083(18) 0.0961(2) 0.0279(12) Uani 1 1 d . D .
O19 O 0.61340(19) 0.12547(18) 0.1992(2) 0.0251(12) Uani 1 1 d . . .
C47 C 0.5760(3) 0.1343(3) 0.1423(4) 0.0275(18) Uani 1 1 d . D .
C48 C 0.5195(3) 0.1376(3) 0.1339(4) 0.043(2) Uani 1 1 d . . .
C49 C 0.4903(7) 0.0871(6) 0.1018(9) 0.058(6) Uani 0.591(16) 1 d P D 1
H49A H 0.5125 0.0696 0.0881 0.087 Uiso 0.591(16) 1 d PR D 1
H49B H 0.4550 0.0933 0.0649 0.087 Uiso 0.591(16) 1 d PR D 1
H49C H 0.4860 0.0683 0.1333 0.087 Uiso 0.591(16) 1 d PR D 1
C50 C 0.4865(6) 0.1749(7) 0.0863(8) 0.058(6) Uani 0.591(16) 1 d P D 1
H50A H 0.4519 0.1781 0.0853 0.088 Uiso 0.591(16) 1 d PR D 1
H50B H 0.4804 0.1657 0.0440 0.088 Uiso 0.591(16) 1 d PR D 1
H50C H 0.5055 0.2053 0.0985 0.088 Uiso 0.591(16) 1 d PR D 1
C51 C 0.5178(5) 0.1391(6) 0.1946(7) 0.032(4) Uani 0.591(16) 1 d P D 1
H51A H 0.4804 0.1401 0.1853 0.049 Uiso 0.591(16) 1 d PR D 1
H51B H 0.5367 0.1674 0.2188 0.049 Uiso 0.591(16) 1 d PR D 1
H51C H 0.5353 0.1107 0.2198 0.049 Uiso 0.591(16) 1 d PR D 1
C49* C 0.4814(9) 0.1328(9) 0.0638(11) 0.051(7) Uiso 0.409(16) 1 d P D 2
H49D H 0.4758 0.0990 0.0526 0.076 Uiso 0.409(16) 1 d PR D 2
H49E H 0.4967 0.1483 0.0398 0.076 Uiso 0.409(16) 1 d PR D 2
H49F H 0.4470 0.1476 0.0531 0.076 Uiso 0.409(16) 1 d PR D 2
C50* C 0.5175(14) 0.1942(12) 0.1504(16) 0.089(11) Uiso 0.409(16) 1 d P D 2
H50D H 0.4813 0.2024 0.1419 0.134 Uiso 0.409(16) 1 d PR D 2
H50E H 0.5270 0.2138 0.1236 0.134 Uiso 0.409(16) 1 d PR D 2
H50F H 0.5432 0.2000 0.1954 0.134 Uiso 0.409(16) 1 d PR D 2
C51* C 0.5133(15) 0.1076(14) 0.1749(17) 0.089(11) Uiso 0.409(16) 1 d P D 2
H51D H 0.5402 0.1151 0.2190 0.134 Uiso 0.409(16) 1 d PR D 2
H51E H 0.5180 0.0748 0.1653 0.134 Uiso 0.409(16) 1 d PR D 2
H51F H 0.4772 0.1115 0.1697 0.134 Uiso 0.409(16) 1 d PR D 2
O20 O 0.6031(2) 0.11630(19) -0.0079(2) 0.0301(13) Uani 0.63 1 d PD E 1
O21 O 0.5193(3) 0.1290(3) -0.0257(4) 0.037(2) Uani 0.63 1 d PD E 1
H2J H 0.5346 0.1331 0.0140 0.056 Uiso 0.63 1 calc PR E 1
C52 C 0.5557(5) 0.1205(4) -0.0431(5) 0.029(3) Uani 0.63 1 d PD E 1
C53 C 0.5308(3) 0.1129(3) -0.1167(4) 0.036(2) Uani 0.63 1 d PD E 1
C54 C 0.4751(6) 0.1354(9) -0.1536(7) 0.056(5) Uani 0.63 1 d PD E 1
H54A H 0.4785 0.1700 -0.1519 0.085 Uiso 0.63 1 calc PR E 1
H54B H 0.4532 0.1257 -0.1344 0.085 Uiso 0.63 1 calc PR E 1
H54C H 0.4577 0.1249 -0.1982 0.085 Uiso 0.63 1 calc PR E 1
C55 C 0.5251(10) 0.0583(4) -0.1273(7) 0.043(5) Uani 0.63 1 d PD E 1
H55A H 0.5036 0.0516 -0.1730 0.065 Uiso 0.63 1 calc PR E 1
H55B H 0.5073 0.0449 -0.1048 0.065 Uiso 0.63 1 calc PR E 1
H55C H 0.5608 0.0441 -0.1107 0.065 Uiso 0.63 1 calc PR E 1
C56 C 0.5661(6) 0.1310(5) -0.1410(8) 0.042(4) Uani 0.63 1 d PD E 1
H56A H 0.5537 0.1189 -0.1842 0.063 Uiso 0.63 1 calc PR E 1
H56B H 0.6031 0.1204 -0.1129 0.063 Uiso 0.63 1 calc PR E 1
H56C H 0.5650 0.1658 -0.1420 0.063 Uiso 0.63 1 calc PR E 1
O20* O 0.6031(2) 0.11630(19) -0.0079(2) 0.0301(13) Uani 0.37 1 d PD E 2
O21* O 0.5890(6) 0.1800(5) -0.0622(8) 0.047(4) Uiso 0.37 1 d PD E 2
H2J2 H 0.6157 0.1891 -0.0282 0.071 Uiso 0.37 1 calc PR E 2
C52* C 0.5790(7) 0.1351(6) -0.0567(7) 0.025(5) Uiso 0.37 1 d PD E 2
C53* C 0.5308(3) 0.1129(3) -0.1167(4) 0.036(2) Uani 0.37 1 d PD E 2
C54* C 0.4773(10) 0.1346(16) -0.1308(14) 0.056(5) Uani 0.37 1 d PD E 2
H54D H 0.4762 0.1679 -0.1429 0.085 Uiso 0.37 1 calc PR E 2
H54E H 0.4733 0.1326 -0.0927 0.085 Uiso 0.37 1 calc PR E 2
H54F H 0.4479 0.1173 -0.1659 0.085 Uiso 0.37 1 calc PR E 2
C55* C 0.5301(19) 0.0589(6) -0.1062(16) 0.043(5) Uani 0.37 1 d PD E 2
H55D H 0.5232 0.0531 -0.0706 0.065 Uiso 0.37 1 calc PR E 2
H55E H 0.5649 0.0453 -0.0961 0.065 Uiso 0.37 1 calc PR E 2
H55F H 0.5018 0.0442 -0.1450 0.065 Uiso 0.37 1 calc PR E 2
C56* C 0.5403(12) 0.1213(11) -0.1732(11) 0.055(9) Uiso 0.37 1 d PD E 2
H56D H 0.5098 0.1088 -0.2122 0.083 Uiso 0.37 1 calc PR E 2
H56E H 0.5732 0.1051 -0.1656 0.083 Uiso 0.37 1 calc PR E 2
H56F H 0.5438 0.1554 -0.1781 0.083 Uiso 0.37 1 calc PR E 2
O22 O 0.7333(2) 0.05047(18) 0.3705(2) 0.0268(12) Uani 1 1 d . E .
O23 O 0.6741(2) 0.05163(17) 0.2664(2) 0.0256(12) Uani 1 1 d . . .
C57 C 0.6934(3) 0.0346(3) 0.3223(3) 0.0234(17) Uani 1 1 d . E .
C58 C 0.6661(3) -0.0102(3) 0.3285(4) 0.033(2) Uani 1 1 d . . .
C59 C 0.6761(4) -0.0156(3) 0.3958(4) 0.052(3) Uani 1 1 d . E .
H3K1 H 0.6557 0.0085 0.4042 0.078 Uiso 1 1 calc R . .
H3K2 H 0.7145 -0.0116 0.4258 0.078 Uiso 1 1 calc R . .
H3K3 H 0.6647 -0.0472 0.4011 0.078 Uiso 1 1 calc R . .
C60 C 0.6936(4) -0.0522(3) 0.3137(5) 0.060(3) Uani 1 1 d . E .
H4K1 H 0.7320 -0.0525 0.3449 0.090 Uiso 1 1 calc R . .
H4K2 H 0.6888 -0.0485 0.2707 0.090 Uiso 1 1 calc R . .
H4K3 H 0.6772 -0.0821 0.3162 0.090 Uiso 1 1 calc R . .
C61 C 0.6059(4) -0.0094(4) 0.2802(4) 0.053(3) Uani 1 1 d . E .
H5K1 H 0.5893 -0.0388 0.2837 0.080 Uiso 1 1 calc R . .
H5K2 H 0.6007 -0.0065 0.2369 0.080 Uiso 1 1 calc R . .
H5K3 H 0.5891 0.0177 0.2891 0.080 Uiso 1 1 calc R . .
O26 O 0.8001(2) 0.1187(2) 0.4770(2) 0.0359(14) Uani 1 1 d D E .
H26 H 0.8360(12) 0.1269(17) 0.5021(9) 0.054 Uiso 1 1 d D . .
C62 C 0.7928(4) 0.0835(4) 0.5157(4) 0.049(2) Uani 1 1 d D . .
H1E1 H 0.8253 0.0633 0.5369 0.059 Uiso 1 1 calc R E .
H1E2 H 0.7619 0.0629 0.4882 0.059 Uiso 1 1 calc R . .
C63 C 0.7830(5) 0.1071(4) 0.5659(4) 0.060(3) Uani 1 1 d . E .
H2E1 H 0.8128 0.1285 0.5919 0.090 Uiso 1 1 calc R . .
H2E2 H 0.7803 0.0828 0.5934 0.090 Uiso 1 1 calc R . .
H2E3 H 0.7494 0.1252 0.5449 0.090 Uiso 1 1 calc R . .
O2ET O 0.9089(10) 0.1168(11) 0.5283(11) 0.079(3) Uiso 0.388(18) 1 d PD F 1
C3ET C 0.9510(13) 0.1402(14) 0.5606(14) 0.079(3) Uiso 0.388(18) 1 d PD F 1
H3E4 H 0.9480 0.1722 0.5422 0.095 Uiso 0.388(18) 1 calc PR F 1
H3E5 H 0.9825 0.1239 0.5627 0.095 Uiso 0.388(18) 1 calc PR F 1
C4ET C 0.9556(13) 0.1432(12) 0.6251(12) 0.079(3) Uiso 0.388(18) 1 d PD F 1
H4E4 H 0.9237 0.1591 0.6213 0.118 Uiso 0.388(18) 1 d PR F 1
H4E5 H 0.9878 0.1612 0.6541 0.118 Uiso 0.388(18) 1 d PR F 1
H4E6 H 0.9580 0.1112 0.6420 0.118 Uiso 0.388(18) 1 d PR F 1
O2E2 O 0.8851(9) 0.1742(9) 0.5280(11) 0.079(3) Uiso 0.343(10) 1 d PD G 2
C3E2 C 0.9014(12) 0.1531(13) 0.5796(14) 0.079(3) Uiso 0.343(10) 1 d PD G 2
H3E6 H 0.9113 0.1185 0.5937 0.095 Uiso 0.343(10) 1 calc PR G 2
H3E7 H 0.8821 0.1642 0.6020 0.095 Uiso 0.343(10) 1 calc PR G 2
C4E2 C 0.9598(12) 0.1648(14) 0.6172(15) 0.079(3) Uiso 0.343(10) 1 d PD G 2
H4E7 H 0.9801 0.1389 0.6120 0.118 Uiso 0.343(10) 1 d PR G 2
H4E8 H 0.9703 0.1681 0.6625 0.118 Uiso 0.343(10) 1 d PR G 2
H4E9 H 0.9674 0.1944 0.6019 0.118 Uiso 0.343(10) 1 d PR G 2
O2E3 O 0.9014(14) 0.1097(16) 0.5385(17) 0.079(3) Uiso 0.259(16) 1 d PD H 3
C3E3 C 0.9487(17) 0.1252(18) 0.572(2) 0.079(3) Uiso 0.259(16) 1 d PD H 3
H3E8 H 0.9490 0.1568 0.5903 0.095 Uiso 0.259(16) 1 calc PR H 3
H3E9 H 0.9681 0.1269 0.5475 0.095 Uiso 0.259(16) 1 calc PR H 3
C4E3 C 0.9716(17) 0.0881(16) 0.6226(19) 0.079(3) Uiso 0.259(16) 1 d PD H 3
H4EX H 0.9421 0.0706 0.6228 0.118 Uiso 0.259(16) 1 d PR H 3
H4EY H 0.9936 0.1030 0.6643 0.118 Uiso 0.259(16) 1 d PR H 3
H4EZ H 0.9938 0.0663 0.6137 0.118 Uiso 0.259(16) 1 d PR H 3
O1W O 0.5664(5) 0.2697(5) 0.2009(6) 0.058(4) Uiso 0.52 1 d P . .
O2W O 0.9697(13) 0.1886(13) 0.7024(16) 0.073(9) Uiso 0.23 1 d P . .
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'
O O 0.0106 0.0060 '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'
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
O8 Mn1 O2 101.0(2) . . ?
O8 Mn1 O24 98.22(19) . . ?
O2 Mn1 O24 92.36(19) . . ?
O8 Mn1 O4 163.9(2) . . ?
O2 Mn1 O4 89.0(2) . . ?
O24 Mn1 O4 93.92(18) . . ?
O8 Mn1 O1 79.48(19) . . ?
O2 Mn1 O1 85.5(2) . . ?
O24 Mn1 O1 176.50(19) . . ?
O4 Mn1 O1 88.84(19) . . ?
O8 Mn1 O6 92.19(19) . . ?
O2 Mn1 O6 164.8(2) . . ?
O24 Mn1 O6 78.16(17) . . ?
O4 Mn1 O6 79.90(19) . . ?
O1 Mn1 O6 104.48(19) . . ?
O8 Mn1 Mn5 109.38(15) . . ?
O2 Mn1 Mn5 121.45(15) . . ?
O24 Mn1 Mn5 35.84(12) . . ?
O4 Mn1 Mn5 75.00(14) . . ?
O1 Mn1 Mn5 147.44(15) . . ?
O6 Mn1 Mn5 45.57(12) . . ?
O10 Mn2 O14 159.9(2) . . ?
O10 Mn2 O12 103.53(19) . . ?
O14 Mn2 O12 89.25(19) . . ?
O10 Mn2 O25 100.17(18) . . ?
O14 Mn2 O25 94.93(18) . . ?
O12 Mn2 O25 91.30(19) . . ?
O10 Mn2 N2 81.8(2) . 4_645 ?
O14 Mn2 N2 84.7(2) . 4_645 ?
O12 Mn2 N2 82.0(2) . 4_645 ?
O25 Mn2 N2 173.3(2) . 4_645 ?
O10 Mn2 O16 90.38(17) . . ?
O14 Mn2 O16 79.98(17) . . ?
O12 Mn2 O16 163.50(19) . . ?
O25 Mn2 O16 77.35(17) . . ?
N2 Mn2 O16 109.2(2) 4_645 . ?
O10 Mn2 Mn5 109.78(13) . . ?
O14 Mn2 Mn5 75.57(14) . . ?
O12 Mn2 Mn5 120.29(15) . . ?
O25 Mn2 Mn5 35.81(13) . . ?
N2 Mn2 Mn5 149.38(16) 4_645 . ?
O16 Mn2 Mn5 44.93(12) . . ?
O17 Mn3 O3 100.5(2) . . ?
O17 Mn3 O18 163.8(2) . . ?
O3 Mn3 O18 88.8(2) . . ?
O17 Mn3 O24 98.83(18) . . ?
O3 Mn3 O24 94.91(19) . . ?
O18 Mn3 O24 93.41(19) . . ?
O17 Mn3 O20 85.91(19) . . ?
O3 Mn3 O20 87.4(2) . . ?
O18 Mn3 O20 81.33(19) . . ?
O24 Mn3 O20 174.21(19) . . ?
O17 Mn3 O11 90.92(18) . . ?
O3 Mn3 O11 167.80(19) . . ?
O18 Mn3 O11 81.06(18) . . ?
O24 Mn3 O11 78.97(16) . . ?
O20 Mn3 O11 97.71(18) . . ?
O17 Mn3 Mn6 109.08(14) . . ?
O3 Mn3 Mn6 124.63(15) . . ?
O18 Mn3 Mn6 75.23(14) . . ?
O24 Mn3 Mn6 36.13(12) . . ?
O20 Mn3 Mn6 138.97(15) . . ?
O11 Mn3 Mn6 46.03(11) . . ?
O13 Mn4 O7 98.3(2) . . ?
O13 Mn4 O22 91.4(2) . . ?
O7 Mn4 O22 164.2(2) . . ?
O13 Mn4 O25 94.0(2) . . ?
O7 Mn4 O25 98.84(19) . . ?
O22 Mn4 O25 92.87(18) . . ?
O13 Mn4 O26 89.8(2) . . ?
O7 Mn4 O26 80.87(19) . . ?
O22 Mn4 O26 86.73(19) . . ?
O25 Mn4 O26 176.2(2) . . ?
O13 Mn4 O9 169.1(2) . . ?
O7 Mn4 O9 90.2(2) . . ?
O22 Mn4 O9 81.84(19) . . ?
O25 Mn4 O9 77.89(18) . . ?
O26 Mn4 O9 98.3(2) . . ?
O13 Mn4 Mn6 124.77(15) . . ?
O7 Mn4 Mn6 108.84(15) . . ?
O22 Mn4 Mn6 74.98(13) . . ?
O25 Mn4 Mn6 36.06(12) . . ?
O26 Mn4 Mn6 140.42(16) . . ?
O9 Mn4 Mn6 45.21(12) . . ?
O25 Mn5 O24 83.6(2) . . ?
O25 Mn5 O5 173.3(2) . . ?
O24 Mn5 O5 95.36(19) . . ?
O25 Mn5 O15 95.1(2) . . ?
O24 Mn5 O15 173.6(2) . . ?
O5 Mn5 O15 86.7(2) . . ?
O25 Mn5 O16 85.77(19) . . ?
O24 Mn5 O16 97.32(19) . . ?
O5 Mn5 O16 87.79(19) . . ?
O15 Mn5 O16 88.83(19) . . ?
O25 Mn5 O6 97.94(19) . . ?
O24 Mn5 O6 84.90(19) . . ?
O5 Mn5 O6 88.56(19) . . ?
O15 Mn5 O6 89.1(2) . . ?
O16 Mn5 O6 175.90(18) . . ?
O25 Mn5 Mn6 41.76(14) . . ?
O24 Mn5 Mn6 41.83(14) . . ?
O5 Mn5 Mn6 136.77(14) . . ?
O15 Mn5 Mn6 136.53(15) . . ?
O16 Mn5 Mn6 91.81(13) . . ?
O6 Mn5 Mn6 92.14(13) . . ?
O25 Mn5 Mn2 42.26(15) . . ?
O24 Mn5 Mn2 104.61(14) . . ?
O5 Mn5 Mn2 132.36(14) . . ?
O15 Mn5 Mn2 78.19(15) . . ?
O16 Mn5 Mn2 47.51(12) . . ?
O6 Mn5 Mn2 135.28(13) . . ?
Mn6 Mn5 Mn2 70.72(4) . . ?
O25 Mn5 Mn1 104.42(15) . . ?
O24 Mn5 Mn1 42.01(14) . . ?
O5 Mn5 Mn1 78.81(14) . . ?
O15 Mn5 Mn1 133.04(15) . . ?
O16 Mn5 Mn1 134.19(13) . . ?
O6 Mn5 Mn1 46.62(13) . . ?
Mn6 Mn5 Mn1 70.84(4) . . ?
Mn2 Mn5 Mn1 141.56(5) . . ?
O25 Mn6 O24 83.3(2) . . ?
O25 Mn6 O23 95.2(2) . . ?
O24 Mn6 O23 171.8(2) . . ?
O25 Mn6 O19 172.4(2) . . ?
O24 Mn6 O19 96.3(2) . . ?
O23 Mn6 O19 86.3(2) . . ?
O25 Mn6 O9 85.64(19) . . ?
O24 Mn6 O9 98.68(19) . . ?
O23 Mn6 O9 89.2(2) . . ?
O19 Mn6 O9 86.95(19) . . ?
O25 Mn6 O11 99.71(19) . . ?
O24 Mn6 O11 86.14(18) . . ?
O23 Mn6 O11 86.17(19) . . ?
O19 Mn6 O11 87.79(18) . . ?
O9 Mn6 O11 173.22(18) . . ?
O25 Mn6 Mn5 41.53(14) . . ?
O24 Mn6 Mn5 41.82(14) . . ?
O23 Mn6 Mn5 136.12(16) . . ?
O19 Mn6 Mn5 137.62(15) . . ?
O9 Mn6 Mn5 93.09(13) . . ?
O11 Mn6 Mn5 93.67(13) . . ?
O25 Mn6 Mn3 105.54(15) . . ?
O24 Mn6 Mn3 43.01(14) . . ?
O23 Mn6 Mn3 130.59(15) . . ?
O19 Mn6 Mn3 78.85(15) . . ?
O9 Mn6 Mn3 135.81(14) . . ?
O11 Mn6 Mn3 46.83(12) . . ?
Mn5 Mn6 Mn3 71.89(4) . . ?
O25 Mn6 Mn4 42.97(14) . . ?
O24 Mn6 Mn4 105.32(14) . . ?
O23 Mn6 Mn4 78.57(15) . . ?
O19 Mn6 Mn4 130.58(15) . . ?
O9 Mn6 Mn4 46.62(13) . . ?
O11 Mn6 Mn4 136.69(12) . . ?
Mn5 Mn6 Mn4 71.80(4) . . ?
Mn3 Mn6 Mn4 143.69(5) . . ?
Mn5 O24 Mn6 96.4(2) . . ?
Mn5 O24 Mn1 102.1(2) . . ?
Mn6 O24 Mn1 117.9(2) . . ?
Mn5 O24 Mn3 118.8(2) . . ?
Mn6 O24 Mn3 100.9(2) . . ?
Mn1 O24 Mn3 119.3(2) . . ?
Mn5 O25 Mn6 96.7(2) . . ?
Mn5 O25 Mn2 101.9(2) . . ?
Mn6 O25 Mn2 117.2(2) . . ?
Mn5 O25 Mn4 119.1(2) . . ?
Mn6 O25 Mn4 101.0(2) . . ?
Mn2 O25 Mn4 119.4(2) . . ?
C1 O1 Mn1 134.4(5) . . ?
C4 N2 C3 117.1(6) . . ?
C4 N2 Mn2 128.3(5) . 4_655 ?
C3 N2 Mn2 111.3(5) . 4_655 ?
O1 C1 N1 123.1(7) . . ?
O1 C1 C2 119.4(7) . . ?
N1 C1 C2 117.5(7) . . ?
C3 C2 C6 118.6(7) . . ?
C3 C2 C1 121.6(7) . . ?
C6 C2 C1 119.8(7) . . ?
N2 C3 C2 123.8(7) . . ?
N2 C4 C5 123.2(7) . . ?
C4 C5 C6 118.7(7) . . ?
C2 C6 C5 118.5(7) . . ?
C7 O2 Mn1 130.7(5) . . ?
C7 O3 Mn3 125.7(5) . . ?
O3 C7 O2 123.9(7) . . ?
O3 C7 C8 118.0(7) . . ?
O2 C7 C8 118.2(8) . . ?
C11* C8 C9 76.9(13) . . ?
C11* C8 C10 134.1(13) . . ?
C9 C8 C10 116.2(13) . . ?
C11* C8 C7 109.3(11) . . ?
C9 C8 C7 113.1(10) . . ?
C10 C8 C7 104.9(9) . . ?
C11* C8 C10* 112.7(14) . . ?
C9 C8 C10* 125.1(13) . . ?
C10 C8 C10* 22.7(9) . . ?
C7 C8 C10* 113.3(10) . . ?
C11* C8 C9* 109.7(14) . . ?
C9 C8 C9* 33.3(9) . . ?
C10 C8 C9* 88.8(12) . . ?
C7 C8 C9* 105.8(10) . . ?
C10* C8 C9* 105.7(13) . . ?
C11* C8 C11 31.4(10) . . ?
C9 C8 C11 106.6(12) . . ?
C10 C8 C11 109.8(11) . . ?
C7 C8 C11 105.9(9) . . ?
C10* C8 C11 87.1(12) . . ?
C9* C8 C11 137.2(12) . . ?
C12 O4 Mn1 127.6(5) . . ?
C12 O5 Mn5 133.0(5) . . ?
O4 C12 O5 123.8(7) . . ?
O4 C12 C13 119.5(7) . . ?
O5 C12 C13 116.7(7) . . ?
C16* C13 C15* 118.5(15) . . ?
C16* C13 C15 131.6(13) . . ?
C15* C13 C15 39.9(10) . . ?
C16* C13 C14 40.9(10) . . ?
C15* C13 C14 136.5(12) . . ?
C15 C13 C14 116.0(11) . . ?
C16* C13 C12 114.3(12) . . ?
C15* C13 C12 110.7(11) . . ?
C15 C13 C12 114.1(8) . . ?
C14 C13 C12 112.7(8) . . ?
C16* C13 C14* 105.7(17) . . ?
C15* C13 C14* 103.1(16) . . ?
C15 C13 C14* 63.4(13) . . ?
C14 C13 C14* 66.1(13) . . ?
C12 C13 C14* 102.4(13) . . ?
C16* C13 C16 66.4(12) . . ?
C15* C13 C16 65.7(12) . . ?
C15 C13 C16 104.2(9) . . ?
C14 C13 C16 106.9(10) . . ?
C12 C13 C16 101.0(8) . . ?
C14* C13 C16 156.5(14) . . ?
C17 O6 Mn5 122.4(5) . . ?
C17 O6 Mn1 145.3(5) . . ?
Mn5 O6 Mn1 87.82(17) . . ?
C17 O7 Mn4 128.3(5) . . ?
O7 C17 O6 125.1(7) . . ?
O7 C17 C18 117.2(7) . . ?
O6 C17 C18 117.7(7) . . ?
C19* C18 C20 140.0(14) . . ?
C19* C18 C19 31.3(11) . . ?
C20 C18 C19 121.8(16) . . ?
C19* C18 C21* 121.2(16) . . ?
C20 C18 C21* 52.3(14) . . ?
C19 C18 C21* 138.9(15) . . ?
C19* C18 C21 74.9(15) . . ?
C20 C18 C21 105.3(15) . . ?
C19 C18 C21 105.0(15) . . ?
C21* C18 C21 54.0(15) . . ?
C19* C18 C20* 107.7(16) . . ?
C20 C18 C20* 48.6(13) . . ?
C19 C18 C20* 78.5(16) . . ?
C21* C18 C20* 99.1(17) . . ?
C21 C18 C20* 143.2(14) . . ?
C19* C18 C17 110.1(10) . . ?
C20 C18 C17 108.0(10) . . ?
C19 C18 C17 108.9(11) . . ?
C21* C18 C17 111.0(11) . . ?
C21 C18 C17 106.9(10) . . ?
C20* C18 C17 106.3(11) . . ?
C22 O8 Mn1 128.7(5) . . ?
C22 O9 Mn6 121.5(5) . . ?
C22 O9 Mn4 146.0(5) . . ?
Mn6 O9 Mn4 88.17(18) . . ?
O8 C22 O9 123.9(7) . . ?
O8 C22 C23 118.6(7) . . ?
O9 C22 C23 117.4(7) . . ?
C25 C23 C24 111.6(7) . . ?
C25 C23 C22 106.8(6) . . ?
C24 C23 C22 108.9(6) . . ?
C25 C23 C26 108.2(7) . . ?
C24 C23 C26 111.0(6) . . ?
C22 C23 C26 110.3(6) . . ?
C27 O10 Mn2 129.0(5) . . ?
C27 O11 Mn6 122.5(4) . . ?
C27 O11 Mn3 144.5(4) . . ?
Mn6 O11 Mn3 87.14(16) . . ?
O10 C27 O11 124.3(7) . . ?
O10 C27 C28 118.1(6) . . ?
O11 C27 C28 117.6(6) . . ?
C29 C28 C30 110.6(7) . . ?
C29 C28 C27 110.6(6) . . ?
C30 C28 C27 110.7(6) . . ?
C29 C28 C31 110.2(7) . . ?
C30 C28 C31 108.1(7) . . ?
C27 C28 C31 106.5(6) . . ?
C32 O12 Mn2 127.3(5) . . ?
C32 O13 Mn4 124.4(5) . . ?
O12 C32 O13 123.7(7) . . ?
O12 C32 C33 117.5(7) . . ?
O13 C32 C33 118.8(7) . . ?
C32 C33 C34 109.7(7) . . ?
C32 C33 C35 112.4(8) . . ?
C34 C33 C35 110.7(8) . . ?
C32 C33 C36 107.5(7) . . ?
C34 C33 C36 109.1(8) . . ?
C35 C33 C36 107.4(8) . . ?
C37 O14 Mn2 128.3(5) . . ?
C37 O15 Mn5 130.6(5) . . ?
O14 C37 O15 125.3(7) . . ?
O14 C37 C38 119.0(7) . . ?
O15 C37 C38 115.7(7) . . ?
C40 C38 C41 109.6(7) . . ?
C40 C38 C39 109.2(7) . . ?
C41 C38 C39 110.4(7) . . ?
C40 C38 C37 110.0(7) . . ?
C41 C38 C37 111.8(6) . . ?
C39 C38 C37 105.7(6) . . ?
C42 O16 Mn5 122.1(4) . . ?
C42 O16 Mn2 146.8(4) . . ?
Mn5 O16 Mn2 87.56(16) . . ?
C42 O17 Mn3 129.8(4) . . ?
O17 C42 O16 123.4(6) . . ?
O17 C42 C43 118.1(6) . . ?
O16 C42 C43 118.5(6) . . ?
C45 C43 C46 112.6(7) . . ?
C45 C43 C42 109.4(6) . . ?
C46 C43 C42 110.3(6) . . ?
C45 C43 C44 108.6(7) . . ?
C46 C43 C44 110.1(6) . . ?
C42 C43 C44 105.6(6) . . ?
C47 O18 Mn3 128.5(5) . . ?
C47 O19 Mn6 132.0(5) . . ?
O18 C47 O19 124.4(7) . . ?
O18 C47 C48 120.5(7) . . ?
O19 C47 C48 115.1(7) . . ?
C51* C48 C51 40.0(16) . . ?
C51* C48 C50 136.5(18) . . ?
C51 C48 C50 114.9(10) . . ?
C51* C48 C49* 118(2) . . ?
C51 C48 C49* 139.0(13) . . ?
C50 C48 C49* 50.8(12) . . ?
C51* C48 C47 111.5(17) . . ?
C51 C48 C47 114.4(8) . . ?
C50 C48 C47 111.8(9) . . ?
C49* C48 C47 106.1(12) . . ?
C51* C48 C49 65.7(18) . . ?
C51 C48 C49 103.5(10) . . ?
C50 C48 C49 105.4(12) . . ?
C49* C48 C49 58.0(12) . . ?
C47 C48 C49 105.5(9) . . ?
C51* C48 C50* 113(2) . . ?
C51 C48 C50* 73.6(14) . . ?
C50 C48 C50* 54.7(14) . . ?
C49* C48 C50* 105.5(16) . . ?
C47 C48 C50* 100.7(13) . . ?
C49 C48 C50* 152.0(15) . . ?
C52 O20 Mn3 133.1(6) . . ?
O20 C52 O21 125.8(10) . . ?
O20 C52 C53 121.0(9) . . ?
O21 C52 C53 113.1(9) . . ?
C56 C53 C54 110.2(11) . . ?
C56 C53 C55 108.4(11) . . ?
C54 C53 C55 108.6(11) . . ?
C56 C53 C52 112.2(9) . . ?
C54 C53 C52 111.4(9) . . ?
C55 C53 C52 105.8(8) . . ?
C57 O22 Mn4 128.4(5) . . ?
C57 O23 Mn6 132.0(5) . . ?
O22 C57 O23 125.1(7) . . ?
O22 C57 C58 119.0(6) . . ?
O23 C57 C58 115.9(6) . . ?
C59 C58 C57 110.6(7) . . ?
C59 C58 C61 111.4(7) . . ?
C57 C58 C61 110.5(6) . . ?
C59 C58 C60 108.4(8) . . ?
C57 C58 C60 105.7(7) . . ?
C61 C58 C60 110.0(8) . . ?
C62 O26 Mn4 125.5(5) . . ?
O26 C62 C63 110.5(8) . . ?
O2ET C3ET C4ET 104(2) . . ?
O2E2 C3E2 C4E2 105(2) . . ?
O2E3 C3E3 C4E3 100(3) . . ?
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 O8 2.110(5) . ?
Mn1 O2 2.116(5) . ?
Mn1 O24 2.165(5) . ?
Mn1 O4 2.200(5) . ?
Mn1 O1 2.209(5) . ?
Mn1 O6 2.300(5) . ?
Mn1 Mn5 3.1621(15) . ?
Mn2 O10 2.121(5) . ?
Mn2 O14 2.123(5) . ?
Mn2 O12 2.141(5) . ?
Mn2 O25 2.166(5) . ?
Mn2 N2 2.323(6) 4_645 ?
Mn2 O16 2.326(5) . ?
Mn2 Mn5 3.1512(15) . ?
Mn3 O17 2.085(5) . ?
Mn3 O3 2.126(5) . ?
Mn3 O18 2.172(5) . ?
Mn3 O24 2.192(5) . ?
Mn3 O20 2.274(5) . ?
Mn3 O11 2.304(5) . ?
Mn3 Mn6 3.1551(15) . ?
Mn4 O13 2.128(6) . ?
Mn4 O7 2.136(6) . ?
Mn4 O22 2.143(5) . ?
Mn4 O25 2.192(5) . ?
Mn4 O26 2.254(5) . ?
Mn4 O9 2.296(5) . ?
Mn4 Mn6 3.1571(15) . ?
Mn5 O25 1.885(5) . ?
Mn5 O24 1.894(5) . ?
Mn5 O5 1.961(5) . ?
Mn5 O15 1.967(5) . ?
Mn5 O16 2.228(5) . ?
Mn5 O6 2.260(5) . ?
Mn5 Mn6 2.8232(14) . ?
Mn6 O25 1.893(5) . ?
Mn6 O24 1.894(5) . ?
Mn6 O23 1.953(5) . ?
Mn6 O19 1.974(5) . ?
Mn6 O9 2.242(5) . ?
Mn6 O11 2.274(5) . ?
O1 C1 1.257(9) . ?
N1 C1 1.312(10) . ?
N2 C4 1.339(10) . ?
N2 C3 1.357(9) . ?
N2 Mn2 2.323(6) 4_655 ?
C1 C2 1.492(11) . ?
C2 C3 1.376(10) . ?
C2 C6 1.390(11) . ?
C4 C5 1.387(11) . ?
C5 C6 1.401(11) . ?
O2 C7 1.267(10) . ?
O3 C7 1.262(10) . ?
C7 C8 1.541(11) . ?
C8 C11* 1.37(2) . ?
C8 C9 1.51(2) . ?
C8 C10 1.533(18) . ?
C8 C10* 1.55(2) . ?
C8 C9* 1.59(2) . ?
C8 C11 1.62(2) . ?
O4 C12 1.259(9) . ?
O5 C12 1.281(9) . ?
C12 C13 1.525(11) . ?
C13 C16* 1.470(18) . ?
C13 C15* 1.477(17) . ?
C13 C15 1.489(15) . ?
C13 C14 1.507(17) . ?
C13 C14* 1.538(19) . ?
C13 C16 1.670(17) . ?
O6 C17 1.260(9) . ?
O7 C17 1.252(9) . ?
C17 C18 1.564(11) . ?
C18 C19* 1.466(14) . ?
C18 C20 1.468(14) . ?
C18 C19 1.472(15) . ?
C18 C21* 1.477(15) . ?
C18 C21 1.519(14) . ?
C18 C20* 1.531(15) . ?
O8 C22 1.246(10) . ?
O9 C22 1.266(9) . ?
C22 C23 1.543(11) . ?
C23 C25 1.506(11) . ?
C23 C24 1.535(11) . ?
C23 C26 1.551(11) . ?
O10 C27 1.255(8) . ?
O11 C27 1.269(9) . ?
C27 C28 1.532(10) . ?
C28 C29 1.515(11) . ?
C28 C30 1.531(11) . ?
C28 C31 1.535(12) . ?
O12 C32 1.261(9) . ?
O13 C32 1.283(9) . ?
C32 C33 1.504(11) . ?
C33 C34 1.512(12) . ?
C33 C35 1.522(13) . ?
C33 C36 1.529(12) . ?
O14 C37 1.236(9) . ?
O15 C37 1.293(9) . ?
C37 C38 1.539(10) . ?
C38 C40 1.517(12) . ?
C38 C41 1.517(11) . ?
C38 C39 1.531(12) . ?
O16 C42 1.277(8) . ?
O17 C42 1.250(8) . ?
C42 C43 1.534(10) . ?
C43 C45 1.521(11) . ?
C43 C46 1.524(11) . ?
C43 C44 1.549(11) . ?
O18 C47 1.243(9) . ?
O19 C47 1.283(9) . ?
C47 C48 1.531(11) . ?
C48 C51* 1.38(3) . ?
C48 C51 1.482(16) . ?
C48 C50 1.499(17) . ?
C48 C49* 1.50(2) . ?
C48 C49 1.641(19) . ?
C48 C50* 1.65(3) . ?
O20 C52 1.199(12) . ?
O21 C52 1.319(13) . ?
C52 C53 1.566(13) . ?
C53 C56 1.482(14) . ?
C53 C54 1.530(15) . ?
C53 C55 1.556(14) . ?
O21* C52* 1.321(17) . ?
O22 C57 1.244(8) . ?
O23 C57 1.271(8) . ?
C57 C58 1.529(11) . ?
C58 C59 1.507(11) . ?
C58 C61 1.534(12) . ?
C58 C60 1.555(12) . ?
O26 C62 1.445(10) . ?
C62 C63 1.522(13) . ?
O2ET C3ET 1.25(2) . ?
C3ET C4ET 1.49(3) . ?
O2E2 C3E2 1.24(2) . ?
C3E2 C4E2 1.50(3) . ?
O2E3 C3E3 1.27(2) . ?
C3E3 C4E3 1.49(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.88 1.99 2.805(8) 153.0 .
O21 H2J O18 0.84 1.79 2.604(10) 164.0 .
O21* H2J2 O3 0.84 1.96 2.703(17) 147.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C6 -27.9(11) . . . . ?
