#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332681
loop_
_publ_author_name
'Milios, Constantinos J.'
'Manoli, Maria'
'Rajaraman, Gopalan'
'Mishra, Abhudaya'
'Budd, Laura E.'
'White, Fraser'
'Parsons, Simon'
'Wernsdorfer, Wolfgang'
'Christou, George'
'Brechin, Euan K.'
_publ_section_title
;
 A Family of [Mn6] Complexes Featuring Tripodal Ligands
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6782
_journal_page_last               6793
_journal_paper_doi               10.1021/ic060676g
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'Maria Manoli'
_chemical_formula_moiety         'C46 H80 Mn6 N2 O22'
_chemical_formula_sum            'C46 H80 Mn6 N2 O22'
_chemical_formula_weight         1342.76
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.957(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8646(4)
_cell_length_b                   16.8058(6)
_cell_length_c                   14.7813(6)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.3
_cell_volume                     2872.26(19)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'PLATON, ENCIFER, XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega and Phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34259
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_recrystallization_method 'Slow evaporation of MeCN'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                3989
_reflns_number_total             6283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060676gsup2.cif
_cod_data_source_block           eb5141
_cod_original_cell_volume        2872.26(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.98721(4) 0.02386(3) 0.60372(3) 0.02890(15) Uani 1 1 d . . .
Mn2 Mn 0.81955(5) 0.17019(3) 0.61966(4) 0.03301(16) Uani 1 1 d . . .
Mn3 Mn 1.15072(5) -0.12282(3) 0.58815(4) 0.03291(16) Uani 1 1 d . . .
C11 C 1.1728(3) 0.1329(2) 0.6162(3) 0.0388(9) Uani 1 1 d . A .
N21 N 1.1374(3) 0.0942(2) 0.6954(2) 0.0408(8) Uani 1 1 d . . .
H21A H 1.1127 0.1301 0.7339 0.049 Uiso 1 1 calc R . .
H21B H 1.1939 0.0618 0.7292 0.049 Uiso 1 1 calc R . .
O31 O 1.11330(18) 0.00551(14) 0.54119(15) 0.0296(5) Uani 1 1 d . . .
C31 C 1.2022(3) 0.0652(2) 0.5563(3) 0.0366(9) Uani 1 1 d . . .
H31B H 1.2105 0.0867 0.4958 0.044 Uiso 1 1 calc R . .
H31C H 1.2768 0.0409 0.5874 0.044 Uiso 1 1 calc R . .
O41 O 0.96339(19) 0.13141(14) 0.55357(16) 0.0312(5) Uani 1 1 d . . .
C41 C 1.0666(3) 0.1789(2) 0.5650(3) 0.0383(9) Uani 1 1 d . . .
H41B H 1.0576 0.2276 0.6004 0.046 Uiso 1 1 calc R . .
H41C H 1.0777 0.1953 0.5033 0.046 Uiso 1 1 calc R . .
C51 C 1.2755(4) 0.1897(3) 0.6455(4) 0.0642(14) Uani 1 1 d . . .
H51A H 1.2578 0.2249 0.6942 0.077 Uiso 0.620(9) 1 calc PR A 1
H51B H 1.3430 0.1570 0.6755 0.077 Uiso 0.620(9) 1 calc PR A 1
H51C H 1.2883 0.2140 0.5875 0.077 Uiso 0.380(9) 1 d PR A 2
H51D H 1.2483 0.2331 0.6806 0.077 Uiso 0.380(9) 1 d PR A 2
C61 C 1.3100(6) 0.2365(4) 0.5838(5) 0.052(2) Uani 0.620(9) 1 d P A 1
H61A H 1.3799 0.2654 0.6144 0.079 Uiso 0.620(9) 1 calc PR A 1
H61B H 1.2486 0.2746 0.5582 0.079 Uiso 0.620(9) 1 calc PR A 1
H61C H 1.3267 0.2038 0.5334 0.079 Uiso 0.620(9) 1 calc PR A 1
C61' C 1.3783(10) 0.1685(8) 0.6942(9) 0.066(4) Uani 0.380(9) 1 d P A 2
H61D H 1.4341 0.2111 0.6921 0.099 Uiso 0.380(9) 1 calc PR A 2
H61E H 1.4032 0.1197 0.6680 0.099 Uiso 0.380(9) 1 calc PR A 2
H61F H 1.3741 0.1589 0.7588 0.099 Uiso 0.380(9) 1 calc PR A 2
C12 C 0.8936(3) -0.0695(2) 0.7652(3) 0.0401(9) Uani 1 1 d . . .
O22 O 0.7703(4) -0.0859(2) 0.8757(3) 0.0818(12) Uani 1 1 d . . .
H62 H 0.7412 -0.1194 0.9060 0.123 Uiso 1 1 calc R . .
C22 C 0.8236(4) -0.1261(3) 0.8122(3) 0.0572(13) Uani 1 1 d . . .
H52A H 0.7634 -0.1523 0.7641 0.069 Uiso 1 1 calc R . .
H52B H 0.8754 -0.1681 0.8454 0.069 Uiso 1 1 calc R . .
O32 O 0.8616(2) 0.04472(14) 0.65637(16) 0.0333(6) Uani 1 1 d . . .
C32 C 0.8082(3) -0.0121(2) 0.7046(3) 0.0409(9) Uani 1 1 d . . .
H32B H 0.7518 -0.0434 0.6587 0.049 Uiso 1 1 calc R . .
H32C H 0.7647 0.0166 0.7444 0.049 Uiso 1 1 calc R . .
O42 O 1.0136(2) -0.08090(14) 0.64740(16) 0.0343(6) Uani 1 1 d . . .
C42 C 0.9480(4) -0.1220(2) 0.7021(3) 0.0418(10) Uani 1 1 d . . .
H42B H 0.9989 -0.1615 0.7411 0.050 Uiso 1 1 calc R . .
H42C H 0.8856 -0.1518 0.6600 0.050 Uiso 1 1 calc R . .
C52 C 0.9806(4) -0.0227(3) 0.8350(3) 0.0590(12) Uani 1 1 d . . .
H22A H 0.9387 0.0058 0.8760 0.071 Uiso 1 1 calc R . .
H22B H 1.0149 0.0181 0.8009 0.071 Uiso 1 1 calc R . .
C62 C 1.0782(6) -0.0690(4) 0.8954(4) 0.113(2) Uani 1 1 d . . .
H62A H 1.0476 -0.1182 0.9162 0.169 Uiso 1 1 calc R . .
H62B H 1.1141 -0.0368 0.9494 0.169 Uiso 1 1 calc R . .
H62C H 1.1360 -0.0821 0.8596 0.169 Uiso 1 1 calc R . .
O13 O 0.9463(2) 0.20707(16) 0.73915(16) 0.0412(6) Uani 1 1 d . . .
C13 C 1.0483(4) 0.2000(3) 0.8952(3) 0.0547(11) Uani 1 1 d . . .
H13A H 1.1045 0.2345 0.8749 0.082 Uiso 1 1 calc R . .
H13B H 1.0793 0.1458 0.9047 0.082 Uiso 1 1 calc R . .
H13C H 1.0333 0.2203 0.9535 0.082 Uiso 1 1 calc R . .
O23 O 0.7015(2) 0.17867(16) 0.70462(19) 0.0453(7) Uani 1 1 d . . .
C23 C 0.9372(4) 0.1990(2) 0.8221(3) 0.0413(9) Uani 1 1 d . . .
C33 C 0.8334(4) 0.1852(3) 0.8501(3) 0.0501(11) Uani 1 1 d . . .
H33A H 0.8379 0.1829 0.9151 0.060 Uiso 1 1 calc R . .
C43 C 0.7249(4) 0.1746(2) 0.7924(3) 0.0478(11) Uani 1 1 d . . .
C53 C 0.6255(5) 0.1543(3) 0.8356(4) 0.0749(16) Uani 1 1 d . . .
H53A H 0.5857 0.1070 0.8053 0.112 Uiso 1 1 calc R . .
H53B H 0.5713 0.1991 0.8279 0.112 Uiso 1 1 calc R . .
H53C H 0.6546 0.1435 0.9019 0.112 Uiso 1 1 calc R . .
O14 O 0.7117(2) 0.12301(15) 0.48654(16) 0.0357(6) Uani 1 1 d . . .
C14 C 0.5308(4) 0.1049(3) 0.5251(3) 0.0579(12) Uani 1 1 d . . .
H14A H 0.5604 0.0646 0.5724 0.087 Uiso 1 1 calc R . .
H14B H 0.4509 0.0919 0.4942 0.087 Uiso 1 1 calc R . .
H14C H 0.5329 0.1572 0.5546 0.087 Uiso 1 1 calc R . .
O24 O 0.7178(2) 0.09838(19) 0.29506(18) 0.0552(8) Uani 1 1 d . . .
C24 C 0.6046(3) 0.1063(2) 0.4548(3) 0.0385(9) Uani 1 1 d . . .
C34 C 0.5552(3) 0.0917(2) 0.3613(3) 0.0439(10) Uani 1 1 d . . .
H34A H 0.4745 0.0811 0.3464 0.053 Uiso 1 1 calc R . .
C44 C 0.6098(4) 0.0908(3) 0.2874(3) 0.0444(10) Uani 1 1 d . . .
C54 C 0.5382(4) 0.0815(3) 0.1905(3) 0.0623(13) Uani 1 1 d . . .
H54A H 0.5878 0.0647 0.1492 0.093 Uiso 1 1 calc R . .
H54B H 0.5016 0.1324 0.1691 0.093 Uiso 1 1 calc R . .
H54C H 0.4783 0.0412 0.1901 0.093 Uiso 1 1 calc R . .
O15 O 0.8246(2) 0.28137(15) 0.54513(17) 0.0398(6) Uani 1 1 d . . .
C15 C 0.8485(3) 0.2973(2) 0.4676(3) 0.0402(9) Uani 1 1 d . . .
O25 O 0.8614(2) 0.24832(16) 0.40769(17) 0.0418(6) Uani 1 1 d . . .
C25 C 0.8618(4) 0.3847(3) 0.4452(3) 0.0595(12) Uani 1 1 d . . .
H25A H 0.8840 0.3893 0.3854 0.089 Uiso 1 1 calc R . .
H25B H 0.9217 0.4088 0.4940 0.089 Uiso 1 1 calc R . .
H25C H 0.7882 0.4123 0.4418 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'
N N 0.0061 0.0033 '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
O32 Mn1 O42 96.91(10) . .
O32 Mn1 O41 85.59(10) . .
O42 Mn1 O41 177.27(10) . .
O32 Mn1 O31 176.24(10) . .
O42 Mn1 O31 85.88(10) . .
O41 Mn1 O31 91.58(9) . .
O32 Mn1 O31 97.78(9) . 3_756
O42 Mn1 O31 97.65(10) . 3_756
O41 Mn1 O31 80.88(9) . 3_756
O31 Mn1 O31 79.30(9) . 3_756
O32 Mn1 N21 104.05(11) . .
O42 Mn1 N21 103.36(11) . .
O41 Mn1 N21 77.02(11) . .
O31 Mn1 N21 77.67(10) . .
O31 Mn1 N21 147.38(10) 3_756 .
O32 Mn1 Mn3 137.31(8) . .
O42 Mn1 Mn3 40.50(7) . .
O41 Mn1 Mn3 136.93(7) . .
O31 Mn1 Mn3 45.38(7) . .
O31 Mn1 Mn3 87.88(6) 3_756 .
N21 Mn1 Mn3 92.10(8) . .
O32 Mn1 Mn2 42.01(7) . .
O42 Mn1 Mn2 138.85(7) . .
O41 Mn1 Mn2 43.71(6) . .
O31 Mn1 Mn2 135.28(7) . .
O31 Mn1 Mn2 91.89(6) 3_756 .
N21 Mn1 Mn2 88.49(8) . .
Mn3 Mn1 Mn2 179.23(2) . .
O23 Mn2 O13 85.73(10) . .
O23 Mn2 O15 110.17(10) . .
O13 Mn2 O15 94.30(10) . .
O23 Mn2 O32 93.57(10) . .
O13 Mn2 O32 89.75(10) . .
O15 Mn2 O32 156.13(9) . .
O23 Mn2 O14 103.00(10) . .
O13 Mn2 O14 170.51(9) . .
O15 Mn2 O14 86.24(9) . .
O32 Mn2 O14 86.03(9) . .
O23 Mn2 O41 163.90(10) . .
O13 Mn2 O41 88.92(9) . .
O15 Mn2 O41 85.35(9) . .
O32 Mn2 O41 71.20(8) . .
O14 Mn2 O41 81.67(8) . .
O23 Mn2 Mn1 127.48(8) . .
O13 Mn2 Mn1 87.14(7) . .
O15 Mn2 Mn1 122.23(7) . .
O32 Mn2 Mn1 34.41(6) . .
O14 Mn2 Mn1 84.57(6) . .
O41 Mn2 Mn1 36.89(6) . .
O24 Mn3 O25 102.41(12) 3_756 3_756
O24 Mn3 O42 95.31(10) 3_756 .
O25 Mn3 O42 104.72(9) 3_756 .
O24 Mn3 O14 85.02(10) 3_756 3_756
O25 Mn3 O14 94.44(9) 3_756 3_756
O42 Mn3 O14 160.25(9) . 3_756
O24 Mn3 O41 166.33(10) 3_756 3_756
O25 Mn3 O41 86.09(9) 3_756 3_756
O42 Mn3 O41 92.80(9) . 3_756
O14 Mn3 O41 83.64(8) 3_756 3_756
O24 Mn3 O31 97.12(11) 3_756 .
O25 Mn3 O31 160.46(10) 3_756 .
O42 Mn3 O31 72.42(8) . .
O14 Mn3 O31 87.92(8) 3_756 .
O41 Mn3 O31 74.89(8) 3_756 .
O24 Mn3 Mn1 98.18(9) 3_756 .
O25 Mn3 Mn1 136.43(7) 3_756 .
O42 Mn3 Mn1 34.87(6) . .
O14 Mn3 Mn1 125.47(7) 3_756 .
O41 Mn3 Mn1 82.31(6) 3_756 .
O31 Mn3 Mn1 37.56(5) . .
N21 C11 C41 105.4(3) . .
N21 C11 C31 105.9(3) . .
C41 C11 C31 111.0(3) . .
N21 C11 C51 113.6(3) . .
C41 C11 C51 109.9(3) . .
C31 C11 C51 110.9(3) . .
C11 N21 Mn1 94.5(2) . .
C11 N21 H21A 112.8 . .
Mn1 N21 H21A 112.8 . .
C11 N21 H21B 112.8 . .
Mn1 N21 H21B 112.8 . .
H21A N21 H21B 110.3 . .
C31 O31 Mn1 115.48(19) . .
C31 O31 Mn1 120.8(2) . 3_756
Mn1 O31 Mn1 100.70(9) . 3_756
C31 O31 Mn3 121.9(2) . .
Mn1 O31 Mn3 97.06(9) . .
Mn1 O31 Mn3 96.17(9) 3_756 .
O31 C31 C11 110.8(3) . .
O31 C31 H31B 109.5 . .
C11 C31 H31B 109.5 . .
O31 C31 H31C 109.5 . .
C11 C31 H31C 109.5 . .
H31B C31 H31C 108.1 . .
C41 O41 Mn1 115.0(2) . .
C41 O41 Mn3 117.9(2) . 3_756
Mn1 O41 Mn3 107.63(10) . 3_756
C41 O41 Mn2 119.8(2) . .
Mn1 O41 Mn2 99.39(9) . .
Mn3 O41 Mn2 93.84(9) 3_756 .
O41 C41 C11 111.3(3) . .
O41 C41 H41B 109.4 . .
C11 C41 H41B 109.4 . .
O41 C41 H41C 109.4 . .
C11 C41 H41C 109.4 . .
H41B C41 H41C 108.0 . .
C61' C51 C61 98.3(7) . .
C61' C51 C11 124.4(7) . .
C61 C51 C11 121.4(5) . .
C61' C51 H51A 94.9 . .
C61 C51 H51A 107.0 . .
C11 C51 H51A 107.0 . .
C61' C51 H51B 18.1 . .
C61 C51 H51B 107.0 . .
C11 C51 H51B 107.0 . .
H51A C51 H51B 106.7 . .
C61' C51 H51C 106.4 . .
C61 C51 H51C 15.8 . .
C11 C51 H51C 106.2 . .
H51A C51 H51C 118.8 . .
H51B C51 H51C 110.5 . .
C61' C51 H51D 106.5 . .
C61 C51 H51D 96.3 . .
C11 C51 H51D 105.9 . .
H51A C51 H51D 14.4 . .
H51B C51 H51D 120.0 . .
H51C C51 H51D 106.3 . .
C51 C61 H51C 35.1 . .
C51 C61 H61A 109.5 . .
H51C C61 H61A 140.9 . .
C51 C61 H61B 109.5 . .
H51C C61 H61B 101.2 . .
C51 C61 H61C 109.5 . .
H51C C61 H61C 81.3 . .
C51 C61' H61D 109.5 . .
C51 C61' H61E 109.5 . .
H61D C61' H61E 109.5 . .
C51 C61' H61F 109.5 . .
H61D C61' H61F 109.5 . .
H61E C61' H61F 109.5 . .
C52 C12 C22 111.9(3) . .
C52 C12 C42 113.7(3) . .
C22 C12 C42 105.3(3) . .
C52 C12 C32 109.4(3) . .
C22 C12 C32 107.6(3) . .
C42 C12 C32 108.7(3) . .
C22 O22 H62 109.5 . .
O22 C22 C12 111.9(4) . .
O22 C22 H52A 109.2 . .
C12 C22 H52A 109.2 . .
O22 C22 H52B 109.2 . .
C12 C22 H52B 109.2 . .
H52A C22 H52B 107.9 . .
C32 O32 Mn1 124.8(2) . .
C32 O32 Mn2 131.5(2) . .
Mn1 O32 Mn2 103.58(10) . .
O32 C32 C12 113.9(3) . .
O32 C32 H32B 108.8 . .
C12 C32 H32B 108.8 . .
O32 C32 H32C 108.8 . .
C12 C32 H32C 108.8 . .
H32B C32 H32C 107.7 . .
C42 O42 Mn1 125.6(2) . .
C42 O42 Mn3 129.7(2) . .
Mn1 O42 Mn3 104.63(10) . .
O42 C42 C12 115.2(3) . .
O42 C42 H42B 108.5 . .
C12 C42 H42B 108.5 . .
O42 C42 H42C 108.5 . .
C12 C42 H42C 108.5 . .
H42B C42 H42C 107.5 . .
C12 C52 C62 116.8(4) . .
C12 C52 H22A 108.1 . .
C62 C52 H22A 108.1 . .
C12 C52 H22B 108.1 . .
C62 C52 H22B 108.1 . .
H22A C52 H22B 107.3 . .
C52 C62 H62A 109.5 . .
C52 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C52 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C23 O13 Mn2 125.0(2) . .
C23 C13 H13A 109.5 . .
C23 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C23 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C43 O23 Mn2 126.3(3) . .
O13 C23 C33 125.2(4) . .
O13 C23 C13 116.4(4) . .
C33 C23 C13 118.3(4) . .
C43 C33 C23 126.5(4) . .
C43 C33 H33A 116.8 . .
C23 C33 H33A 116.8 . .
O23 C43 C33 125.6(4) . .
O23 C43 C53 115.9(4) . .
C33 C43 C53 118.5(4) . .
C43 C53 H53A 109.5 . .
C43 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C43 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C24 O14 Mn3 127.6(2) . 3_756
C24 O14 Mn2 136.3(2) . .
Mn3 O14 Mn2 95.79(9) 3_756 .
C24 C14 H14A 109.5 . .
C24 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C24 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C44 O24 Mn3 130.2(2) . 3_756
O14 C24 C34 124.2(3) . .
O14 C24 C14 115.7(3) . .
C34 C24 C14 120.1(4) . .
C44 C34 C24 127.9(4) . .
C44 C34 H34A 116.1 . .
C24 C34 H34A 116.1 . .
O24 C44 C34 124.7(4) . .
O24 C44 C54 116.1(3) . .
C34 C44 C54 119.1(4) . .
C44 C54 H54A 109.5 . .
C44 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C44 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C15 O15 Mn2 132.5(3) . .
O25 C15 O15 126.2(4) . .
O25 C15 C25 116.7(3) . .
O15 C15 C25 117.1(4) . .
C15 O25 Mn3 128.3(2) . 3_756
C15 C25 H25A 109.5 . .
C15 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C15 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O32 1.863(2) .
Mn1 O42 1.877(2) .
Mn1 O41 1.950(2) .
Mn1 O31 1.951(2) .
Mn1 O31 2.260(2) 3_756
Mn1 N21 2.308(3) .
Mn1 Mn3 3.1770(7) .
Mn1 Mn2 3.2048(8) .
Mn2 O23 2.085(2) .
Mn2 O13 2.139(3) .
Mn2 O15 2.177(3) .
Mn2 O32 2.206(2) .
Mn2 O14 2.238(2) .
Mn2 O41 2.245(2) .
Mn3 O24 2.092(3) 3_756
Mn3 O25 2.116(3) 3_756
Mn3 O42 2.133(2) .
Mn3 O14 2.166(2) 3_756
Mn3 O41 2.229(2) 3_756
Mn3 O31 2.279(2) .
C11 N21 1.480(5) .
C11 C41 1.527(5) .
C11 C31 1.529(5) .
C11 C51 1.532(5) .
N21 H21A 0.9200 .
N21 H21B 0.9200 .
O31 C31 1.436(4) .
O31 Mn1 2.260(2) 3_756
C31 H31B 0.9900 .
C31 H31C 0.9900 .
O41 C41 1.439(4) .
O41 Mn3 2.229(2) 3_756
C41 H41B 0.9900 .
C41 H41C 0.9900 .
C51 C61' 1.319(13) .
C51 C61 1.336(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 H51C 0.9900 .
C51 H51D 0.9900 .
C61 H51C 0.4681 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C61' H61D 0.9800 .
C61' H61E 0.9800 .
C61' H61F 0.9800 .
C12 C52 1.507(6) .
C12 C22 1.527(5) .
C12 C42 1.528(5) .
C12 C32 1.535(5) .
O22 C22 1.416(5) .
O22 H62 0.8400 .
C22 H52A 0.9900 .
C22 H52B 0.9900 .
O32 C32 1.422(4) .
C32 H32B 0.9900 .
C32 H32C 0.9900 .
O42 C42 1.422(4) .
C42 H42B 0.9900 .
C42 H42C 0.9900 .
C52 C62 1.510(7) .
C52 H22A 0.9900 .
C52 H22B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O13 C23 1.262(4) .
C13 C23 1.505(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
O23 C43 1.267(5) .
C23 C33 1.404(5) .
C33 C43 1.387(6) .
C33 H33A 0.9500 .
C43 C53 1.500(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O14 C24 1.284(4) .
O14 Mn3 2.166(2) 3_756
C14 C24 1.502(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
O24 C44 1.267(5) .
O24 Mn3 2.092(3) 3_756
C24 C34 1.396(5) .
C34 C44 1.389(5) .
C34 H34A 0.9500 .
C44 C54 1.500(5) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O15 C15 1.270(4) .
C15 O25 1.243(4) .
C15 C25 1.521(6) .
O25 Mn3 2.116(3) 3_756
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
