#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309544.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_4309544
loop_
_publ_author_name
'Anastasios J. Tasiopoulos'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'George Christou'
_publ_section_title
;
[Mn12O12(OMe)2(O2CPh)16(H2O)2]2- Single-Molecule Magnets and Other Manganese
Compounds from a Reductive Aggregation Procedure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6324
_journal_page_last               6338
_journal_paper_doi               10.1021/ic050868w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C62 H64 Mn4 O24'
_chemical_formula_weight         1412.89
_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                100.433(2)
_cell_angle_beta                 94.589(2)
_cell_angle_gamma                98.936(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1439(9)
_cell_length_b                   11.8189(9)
_cell_length_c                   12.4652(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1585.1(2)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14060
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.8365
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0488
_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)+(0.0232P)²+1.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6540
_reflns_number_total             7016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic050868wsi20050531_023714_4.cif
_cod_data_source_block           ts59
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309544
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 0.43430(3) 0.24299(3) 0.41203(3) 0.01926(10) Uani 1 1 d . . .
O1 O 0.28699(17) 0.24687(16) 0.31117(14) 0.0261(4) Uani 1 1 d . . .
C1 C 0.2356(2) 0.1752(2) 0.2231(2) 0.0249(5) Uani 1 1 d . . .
Mn2 Mn 0.53231(3) 0.52043(3) 0.39418(3) 0.02018(10) Uani 1 1 d . . .
O2 O 0.2546(2) 0.07354(17) 0.19587(17) 0.0364(5) Uani 1 1 d . . .
C2 C 0.1482(2) 0.2221(2) 0.1533(2) 0.0266(5) Uani 1 1 d . . .
O3 O 0.53436(17) 0.25340(16) 0.27320(15) 0.0264(4) Uani 1 1 d . . .
C3 C 0.0500(3) 0.1463(3) 0.0884(2) 0.0325(6) Uani 1 1 d . . .
H3A H 0.0393 0.0649 0.0883 0.039 Uiso 1 1 calc R . .
O4 O 0.51135(17) 0.43104(15) 0.24469(14) 0.0255(4) Uani 1 1 d . . .
C4 C -0.0319(3) 0.1897(3) 0.0240(3) 0.0404(7) Uani 1 1 d . . .
H4A H -0.0991 0.1383 -0.0199 0.049 Uiso 1 1 calc R . .
O5 O 0.31537(18) 0.20129(17) 0.53092(15) 0.0303(4) Uani 1 1 d . . .
C5 C -0.0155(3) 0.3080(3) 0.0238(3) 0.0463(8) Uani 1 1 d . . .
H5A H -0.0724 0.3378 -0.0196 0.056 Uiso 1 1 calc R . .
O6 O 0.57830(17) 0.23339(16) 0.50745(15) 0.0256(4) Uani 1 1 d . . .
C6 C 0.0828(4) 0.3832(3) 0.0862(3) 0.0482(8) Uani 1 1 d . . .
H6A H 0.0945 0.4641 0.0841 0.058 Uiso 1 1 calc R . .
O7 O 0.44483(16) 0.40196(14) 0.45704(13) 0.0210(3) Uani 1 1 d . . .
C7 C 0.1646(3) 0.3406(3) 0.1518(2) 0.0365(7) Uani 1 1 d . . .
H7A H 0.2317 0.3924 0.1956 0.044 Uiso 1 1 calc R . .
O8 O 0.41009(17) 0.07274(16) 0.35733(16) 0.0252(4) Uani 1 1 d . . .
H8 H 0.357(4) 0.061(4) 0.295(3) 0.058(12) Uiso 1 1 d . . .
C8 C 0.5353(2) 0.3283(2) 0.2145(2) 0.0227(5) Uani 1 1 d . . .
O9 O 0.1366(2) 0.3871(2) 0.42083(18) 0.0394(5) Uani 1 1 d . . .
H9 H 0.192(4) 0.356(4) 0.392(3) 0.057(12) Uiso 1 1 d . . .
C9 C 0.5712(2) 0.2989(2) 0.1005(2) 0.0256(5) Uani 1 1 d . . .
O10 O 0.71769(19) 0.46519(19) 0.41499(18) 0.0325(4) Uani 1 1 d . . .
H10 H 0.753(3) 0.503(3) 0.465(3) 0.031(9) Uiso 1 1 d . . .
C10 C 0.5918(3) 0.1870(3) 0.0601(2) 0.0310(6) Uani 1 1 d . . .
H10A H 0.5796 0.1286 0.1034 0.037 Uiso 1 1 calc R . .
O11 O 0.6163(2) 0.64605(17) 0.33173(15) 0.0324(4) Uani 1 1 d . . .
C11 C 0.6301(3) 0.1601(3) -0.0435(2) 0.0401(7) Uani 1 1 d . . .
H11A H 0.6443 0.0836 -0.0711 0.048 Uiso 1 1 calc R . .
O12 O 0.36995(18) 0.59555(16) 0.37149(15) 0.0283(4) Uani 1 1 d . . .
C12 C 0.6473(3) 0.2451(3) -0.1059(2) 0.0416(8) Uani 1 1 d . . .
H12A H 0.6737 0.2267 -0.1766 0.050 Uiso 1 1 calc R . .
C13 C 0.6266(3) 0.3572(3) -0.0668(2) 0.0418(7) Uani 1 1 d . . .
H13A H 0.6385 0.4152 -0.1106 0.050 Uiso 1 1 calc R . .
C14 C 0.5885(3) 0.3841(3) 0.0367(2) 0.0328(6) Uani 1 1 d . . .
H14A H 0.5741 0.4606 0.0639 0.039 Uiso 1 1 calc R . .
C15 C 0.3308(2) 0.2495(2) 0.6302(2) 0.0240(5) Uani 1 1 d . . .
C16 C 0.2872(2) 0.1803(2) 0.7132(2) 0.0245(5) Uani 1 1 d . . .
C17 C 0.2254(3) 0.0663(2) 0.6796(3) 0.0325(6) Uani 1 1 d . . .
H17A H 0.2053 0.0337 0.6036 0.039 Uiso 1 1 calc R . .
C18 C 0.1930(3) 0.0000(3) 0.7577(3) 0.0433(8) Uani 1 1 d . . .
H18A H 0.1504 -0.0780 0.7352 0.052 Uiso 1 1 calc R . .
C19 C 0.2227(3) 0.0477(3) 0.8683(3) 0.0481(9) Uani 1 1 d . . .
H19A H 0.2016 0.0021 0.9215 0.058 Uiso 1 1 calc R . .
C20 C 0.2828(3) 0.1611(4) 0.9014(3) 0.0463(8) Uani 1 1 d . . .
H20A H 0.3025 0.1937 0.9774 0.056 Uiso 1 1 calc R . .
C21 C 0.3149(3) 0.2283(3) 0.8239(2) 0.0346(6) Uani 1 1 d . . .
H21A H 0.3556 0.3069 0.8469 0.041 Uiso 1 1 calc R . .
C22 C 0.6496(2) 0.3071(2) 0.5835(2) 0.0227(5) Uani 1 1 d . . .
C23 C 0.7641(2) 0.2688(2) 0.6235(2) 0.0242(5) Uani 1 1 d . . .
C24 C 0.8552(3) 0.3503(3) 0.6910(2) 0.0313(6) Uani 1 1 d . . .
H24A H 0.8482 0.4306 0.7052 0.038 Uiso 1 1 calc R . .
C25 C 0.9565(3) 0.3142(3) 0.7375(3) 0.0404(7) Uani 1 1 d . . .
H25A H 1.0193 0.3699 0.7831 0.048 Uiso 1 1 calc R . .
C26 C 0.9659(3) 0.1972(3) 0.7176(3) 0.0421(8) Uani 1 1 d . . .
H26A H 1.0339 0.1724 0.7517 0.051 Uiso 1 1 calc R . .
C27 C 0.8774(3) 0.1162(3) 0.6485(3) 0.0399(7) Uani 1 1 d . . .
H27A H 0.8856 0.0362 0.6336 0.048 Uiso 1 1 calc R . .
C28 C 0.7762(3) 0.1515(3) 0.6006(2) 0.0301(6) Uani 1 1 d . . .
H28A H 0.7155 0.0960 0.5524 0.036 Uiso 1 1 calc R . .
C29 C 0.5096(3) 0.0097(2) 0.3377(2) 0.0328(6) Uani 1 1 d . . .
H29A H 0.5402 0.0218 0.2684 0.049 Uiso 0.50(4) 1 calc PR A 1
H29B H 0.4807 -0.0738 0.3335 0.049 Uiso 0.50(4) 1 calc PR A 1
H29C H 0.5755 0.0383 0.3979 0.049 Uiso 0.50(4) 1 calc PR A 1
H29D H 0.5297 -0.0242 0.4016 0.049 Uiso 0.50(4) 1 calc PR A 2
H29E H 0.5813 0.0634 0.3255 0.049 Uiso 0.50(4) 1 calc PR A 2
H29F H 0.4855 -0.0527 0.2728 0.049 Uiso 0.50(4) 1 calc PR A 2
C30 C 0.7971(3) 0.4476(4) 0.3311(3) 0.0531(10) Uani 1 1 d . . .
H30B H 0.8823 0.4673 0.3644 0.080 Uiso 1 1 calc R . .
H30C H 0.7838 0.4979 0.2784 0.080 Uiso 1 1 calc R . .
H30A H 0.7798 0.3657 0.2932 0.080 Uiso 1 1 calc R . .
C31 C 0.0476(4) 0.2965(4) 0.4435(4) 0.0591(10) Uani 1 1 d . . .
H31B H 0.0051 0.2491 0.3742 0.089 Uiso 1 1 calc R . .
H31C H -0.0115 0.3312 0.4872 0.089 Uiso 1 1 calc R . .
H31A H 0.0882 0.2471 0.4845 0.089 Uiso 1 1 calc R . .
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'
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
O7 Mn1 O6 94.79(8) . . ?
O7 Mn1 O8 175.37(8) . . ?
O6 Mn1 O8 89.79(8) . . ?
O7 Mn1 O1 87.28(8) . . ?
O6 Mn1 O1 177.87(7) . . ?
O8 Mn1 O1 88.15(8) . . ?
O7 Mn1 O5 93.82(7) . . ?
O6 Mn1 O5 91.87(8) . . ?
O8 Mn1 O5 85.34(8) . . ?
O1 Mn1 O5 88.52(8) . . ?
O7 Mn1 O3 95.73(7) . . ?
O6 Mn1 O3 93.29(8) . . ?
O8 Mn1 O3 84.66(7) . . ?
O1 Mn1 O3 85.97(7) . . ?
O5 Mn1 O3 168.73(7) . . ?
C1 O1 Mn1 130.84(17) . . ?
O2 C1 O1 124.2(2) . . ?
O2 C1 C2 120.6(2) . . ?
O1 C1 C2 115.1(2) . . ?
O7 Mn2 O7 80.67(8) 2_666 . ?
O7 Mn2 O4 176.04(7) 2_666 . ?
O7 Mn2 O4 96.47(7) . . ?
O7 Mn2 O11 98.24(8) 2_666 . ?
O7 Mn2 O11 177.40(8) . . ?
O4 Mn2 O11 84.73(8) . . ?
O7 Mn2 O12 88.95(7) 2_666 . ?
O7 Mn2 O12 90.92(7) . . ?
O4 Mn2 O12 93.86(7) . . ?
O11 Mn2 O12 86.70(8) . . ?
O7 Mn2 O10 89.94(8) 2_666 . ?
O7 Mn2 O10 96.61(8) . . ?
O4 Mn2 O10 87.65(8) . . ?
O11 Mn2 O10 85.73(8) . . ?
O12 Mn2 O10 172.11(8) . . ?
O7 Mn2 Mn2 40.47(5) 2_666 2_666 ?
O7 Mn2 Mn2 40.20(5) . 2_666 ?
O4 Mn2 Mn2 136.62(6) . 2_666 ?
O11 Mn2 Mn2 138.66(6) . 2_666 ?
O12 Mn2 Mn2 89.92(5) . 2_666 ?
O10 Mn2 Mn2 94.30(6) . 2_666 ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 120.3(2) . . ?
C3 C2 C1 119.8(2) . . ?
C8 O3 Mn1 126.65(16) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C8 O4 Mn2 126.26(16) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C15 O5 Mn1 124.75(17) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C22 O6 Mn1 133.77(16) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
Mn1 O7 Mn2 123.98(9) . 2_666 ?
Mn1 O7 Mn2 126.44(9) . . ?
Mn2 O7 Mn2 99.33(8) 2_666 . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C29 O8 Mn1 123.16(17) . . ?
C29 O8 H8 110(2) . . ?
Mn1 O8 H8 104(3) . . ?
O3 C8 O4 125.0(2) . . ?
O3 C8 C9 118.4(2) . . ?
O4 C8 C9 116.6(2) . . ?
C31 O9 H9 108(3) . . ?
C10 C9 C14 119.8(2) . . ?
C10 C9 C8 119.7(2) . . ?
C14 C9 C8 120.6(2) . . ?
C30 O10 Mn2 125.6(2) . . ?
C30 O10 H10 109(3) . . ?
Mn2 O10 H10 109(3) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C15 O11 Mn2 134.95(17) 2_666 . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C22 O12 Mn2 128.08(17) 2_666 . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14A 120.0 . . ?
C9 C14 H14A 120.0 . . ?
O5 C15 O11 125.2(2) . 2_666 ?
O5 C15 C16 119.0(2) . . ?
O11 C15 C16 115.8(2) 2_666 . ?
C21 C16 C17 120.1(3) . . ?
C21 C16 C15 119.6(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C16 C21 C20 119.8(3) . . ?
C16 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
O12 C22 O6 126.1(2) 2_666 . ?
O12 C22 C23 117.8(2) 2_666 . ?
O6 C22 C23 116.1(2) . . ?
C24 C23 C28 119.9(3) . . ?
C24 C23 C22 119.2(2) . . ?
C28 C23 C22 120.7(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28A 120.2 . . ?
C23 C28 H28A 120.2 . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
O8 C29 H29D 109.5 . . ?
H29A C29 H29D 140.6 . . ?
H29B C29 H29D 61.6 . . ?
H29C C29 H29D 50.9 . . ?
O8 C29 H29E 109.5 . . ?
H29A C29 H29E 50.9 . . ?
H29B C29 H29E 140.6 . . ?
H29C C29 H29E 61.6 . . ?
H29D C29 H29E 109.5 . . ?
O8 C29 H29F 109.5 . . ?
H29A C29 H29F 61.6 . . ?
H29B C29 H29F 50.9 . . ?
H29C C29 H29F 140.6 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 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 O7 1.8434(17) . ?
Mn1 O6 1.9501(18) . ?
Mn1 O8 1.9727(18) . ?
Mn1 O1 1.9979(18) . ?
Mn1 O5 2.1381(19) . ?
Mn1 O3 2.1439(18) . ?
O1 C1 1.289(3) . ?
C1 O2 1.244(3) . ?
C1 C2 1.490(4) . ?
Mn2 O7 1.8924(17) 2_666 ?
Mn2 O7 1.9027(17) . ?
Mn2 O4 1.9452(18) . ?
Mn2 O11 1.9469(19) . ?
Mn2 O12 2.1565(19) . ?
Mn2 O10 2.271(2) . ?
Mn2 Mn2 2.8929(7) 2_666 ?
C2 C7 1.387(4) . ?
C2 C3 1.395(4) . ?
O3 C8 1.246(3) . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9500 . ?
O4 C8 1.280(3) . ?
C4 C5 1.382(5) . ?
C4 H4A 0.9500 . ?
O5 C15 1.251(3) . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9500 . ?
O6 C22 1.286(3) . ?
C6 C7 1.388(4) . ?
C6 H6A 0.9500 . ?
O7 Mn2 1.8924(17) 2_666 ?
C7 H7A 0.9500 . ?
O8 C29 1.442(3) . ?
O8 H8 0.91(4) . ?
C8 C9 1.501(3) . ?
O9 C31 1.425(4) . ?
O9 H9 0.84(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.392(4) . ?
O10 C30 1.430(4) . ?
O10 H10 0.74(4) . ?
C10 C11 1.391(4) . ?
C10 H10A 0.9500 . ?
O11 C15 1.270(3) 2_666 ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
O12 C22 1.245(3) 2_666 ?
C12 C13 1.388(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O11 1.270(3) 2_666 ?
C15 C16 1.496(3) . ?
C16 C21 1.384(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.392(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 O12 1.245(3) 2_666 ?
C22 C23 1.497(3) . ?
C23 C24 1.390(4) . ?
C23 C28 1.394(4) . ?
C24 C25 1.388(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.380(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31A 0.9800 . ?
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
O9 H9 O1 0.84(4) 1.98(4) 2.799(3) 165(4) .
O8 H8 O2 0.91(4) 1.66(4) 2.551(3) 165(4) .
O10 H10 O9 0.74(4) 1.95(4) 2.677(3) 170(4) 2_666
