#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:27:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180263 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114928.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_7114928
loop_
_publ_author_name
'Boskovic, Colette'
'Brechin, Euan K.'
'Streib, William E.'
'Folting, Kirsten'
'Christou, George'
'Hendrickson, David N.'
_publ_section_title
;
 A new class of single-molecule magnets: mixed-valent
 [Mn12O8Cl4(O2CPh)8(hmp)6]
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              467
_journal_paper_doi               10.1039/b010038m
_journal_year                    2001
_chemical_formula_moiety
'C92 H76 Cl4 Mn12 N6 O30, 4(C H2 Cl2), 2(C4 H10 O)'
_chemical_formula_sum            'C104 H104 Cl12 Mn12 N6 O32'
_chemical_formula_weight         3034.68
_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
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                94.558(2)
_cell_angle_beta                 92.773(2)
_cell_angle_gamma                114.916(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2602(12)
_cell_length_b                   14.8241(12)
_cell_length_c                   15.7931(14)
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    113
_cell_measurement_theta_max      55.207
_cell_measurement_theta_min      5.731
_cell_volume                     3005.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_details
'  The detector was operated in 4x4 "binning" mode.'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_details
; 0.3 degree frames were measured with a counting time of 30.1
seconds each.
;
_diffrn_measurement_device
'3-circle diffractometer with fixed chi of 54.75 degrees'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28667
_diffrn_reflns_theta_full        27.725
_diffrn_reflns_theta_max         27.725
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.65
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000018(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.5743
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9578
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                9258
_reflns_number_total             13844
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b010038m.txt
_cod_data_source_block           MSC99079
_cod_original_cell_volume        3005.9(7)
_cod_database_code               7114928
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_type         Bruker
#END Tags that were not found in dictionaries
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_disorder_group
Mn1 Mn 0.58477(5) -0.03669(5) 0.86628(5) 0.0142(2) Uani 1 0
Mn2 Mn 0.48240(5) -0.25691(5) 0.96943(5) 0.0144(2) Uani 1 0
Mn3 Mn 0.42082(5) 0.02513(5) 0.94290(5) 0.0134(2) Uani 1 0
Mn4 Mn 0.70739(5) 0.19083(5) 0.96348(5) 0.0139(2) Uani 1 0
Mn5 Mn 0.33590(5) -0.19916(5) 0.84298(5) 0.0140(2) Uani 1 0
Mn6 Mn 0.23479(5) -0.41382(5) 0.92456(5) 0.0163(3) Uani 1 0
Cl7 Cl 0.22286(8) -0.11155(8) 0.90136(8) 0.0185(4) Uani 1 0
Cl8 Cl 0.17698(10) -0.56081(8) 0.81656(9) 0.0267(4) Uani 1 0
O9 O 0.5742(2) -0.1234(2) 0.9731(2) 0.0141(11) Uani 1 0
O10 O 0.3582(2) -0.2368(2) 0.9531(2) 0.0138(11) Uani 1 0
O11 O 0.5956(2) 0.0575(2) 0.9612(2) 0.0141(11) Uani 1 0
O12 O 0.4412(2) -0.0684(2) 0.8606(2) 0.0141(11) Uani 1 0
O13 O 0.6111(3) 0.0676(2) 0.7712(2) 0.0216(13) Uani 1 0
C14 C 0.6212(3) 0.1568(3) 0.7779(3) 0.0187(17) Uani 1 0
O15 O 0.6491(2) 0.2154(2) 0.8476(2) 0.0204(13) Uani 1 0
C16 C 0.5974(4) 0.1964(4) 0.6987(4) 0.025(2) Uani 1 0
C17 C 0.6128(5) 0.2970(5) 0.7031(4) 0.040(3) Uani 1 0
C18 C 0.5871(7) 0.3326(6) 0.6313(6) 0.065(4) Uani 1 0
C19 C 0.5470(6) 0.2702(7) 0.5551(5) 0.064(4) Uani 1 0
C20 C 0.5328(6) 0.1694(6) 0.5522(5) 0.058(3) Uani 1 0
C21 C 0.5588(5) 0.1345(5) 0.6226(4) 0.039(2) Uani 1 0
O22 O 0.5773(3) -0.1335(2) 0.7707(2) 0.0240(13) Uani 1 0
C23 C 0.5158(4) -0.2266(3) 0.7630(3) 0.0173(16) Uani 1 0
O24 O 0.4406(2) -0.2686(2) 0.8032(2) 0.0223(13) Uani 1 0
C25 C 0.5474(4) -0.2905(3) 0.6993(3) 0.0223(18) Uani 1 0
C26 C 0.4786(4) -0.3928(4) 0.6777(4) 0.029(2) Uani 1 0
C27 C 0.5063(5) -0.4520(4) 0.6219(4) 0.039(2) Uani 1 0
C28 C 0.6020(5) -0.4116(4) 0.5863(4) 0.042(2) Uani 1 0
C29 C 0.6697(5) -0.3114(5) 0.6085(4) 0.041(2) Uani 1 0
C30 C 0.6425(4) -0.2503(4) 0.6637(4) 0.029(2) Uani 1 0
O31 O 0.4648(2) 0.2618(2) 0.9046(2) 0.0191(12) Uani 1 0
C32 C 0.4170(3) 0.1897(3) 0.8482(3) 0.0175(17) Uani 1 0
O33 O 0.4102(2) 0.0999(2) 0.8501(2) 0.0175(12) Uani 1 0
C34 C 0.3615(4) 0.2053(3) 0.7710(3) 0.0198(17) Uani 1 0
C35 C 0.3557(4) 0.2960(3) 0.7667(4) 0.0239(18) Uani 1 0
C36 C 0.3042(4) 0.3120(4) 0.6965(4) 0.032(2) Uani 1 0
C37 C 0.2585(5) 0.2365(5) 0.6298(4) 0.043(3) Uani 1 0
C38 C 0.2642(6) 0.1461(5) 0.6343(5) 0.057(3) Uani 1 0
C39 C 0.3146(5) 0.1296(4) 0.7047(4) 0.038(2) Uani 1 0
O40 O 0.7344(2) -0.0100(2) 0.8775(2) 0.0191(12) Uani 1 0
C41 C 0.8135(4) 0.0741(3) 0.8876(3) 0.0189(17) Uani 1 0
O42 O 0.8106(2) 0.1581(2) 0.9045(2) 0.0193(12) Uani 1 0
C43 C 0.9178(4) 0.0745(3) 0.8784(4) 0.0224(18) Uani 1 0
C44 C 1.0019(4) 0.1605(4) 0.8632(4) 0.0259(19) Uani 1 0
C45 C 1.0987(4) 0.1609(4) 0.8553(4) 0.031(2) Uani 1 0
C46 C 1.1123(4) 0.0740(4) 0.8647(5) 0.041(3) Uani 1 0
C47 C 1.0287(5) -0.0104(5) 0.8815(6) 0.058(4) Uani 1 0
C48 C 0.9321(5) -0.0113(4) 0.8870(6) 0.051(3) Uani 1 0
N49 N 0.5845(3) -0.3093(3) 0.9213(3) 0.0171(14) Uani 1 0
C50 C 0.6838(4) -0.2536(3) 0.9064(4) 0.0221(18) Uani 1 0
C51 C 0.7418(4) -0.2957(4) 0.8688(4) 0.029(2) Uani 1 0
C52 C 0.7003(4) -0.3985(4) 0.8474(4) 0.035(2) Uani 1 0
C53 C 0.5999(4) -0.4558(4) 0.8629(4) 0.030(2) Uani 1 0
C54 C 0.5419(4) -0.4095(3) 0.8991(3) 0.0187(17) Uani 1 0
C55 C 0.4289(4) -0.4627(3) 0.9134(4) 0.0261(19) Uani 1 0
O56 O 0.3912(2) -0.3972(2) 0.9523(2) 0.0171(12) Uani 1 0
N57 N 0.3025(3) -0.1899(3) 0.7191(3) 0.0187(14) Uani 1 0
C58 C 0.3454(4) -0.1084(4) 0.6760(4) 0.029(2) Uani 1 0
C59 C 0.3154(5) -0.1113(4) 0.5917(4) 0.034(2) Uani 1 0
C60 C 0.2388(5) -0.2002(5) 0.5490(4) 0.044(3) Uani 1 0
C61 C 0.1948(4) -0.2834(4) 0.5928(4) 0.034(2) Uani 1 0
C62 C 0.2285(4) -0.2766(4) 0.6790(4) 0.0277(19) Uani 1 0
C63 C 0.1885(4) -0.3613(4) 0.7327(4) 0.0257(19) Uani 1 0
O64 O 0.2233(2) -0.3275(2) 0.8195(2) 0.0188(12) Uani 1 0
N65 N 0.1414(3) -0.5185(3) 1.0177(3) 0.0197(15) Uani 1 0
C66 C 0.1129(4) -0.6190(3) 1.0090(4) 0.0230(18) Uani 1 0
C67 C 0.0408(4) -0.6836(3) 1.0577(4) 0.025(2) Uani 1 0
C68 C -0.0042(4) -0.6451(4) 1.1175(4) 0.0207(18) Uani 1 0
C69 C 0.0260(4) -0.5422(3) 1.1279(4) 0.0206(18) Uani 1 0
C70 C 0.0985(3) -0.4817(3) 1.0767(3) 0.0182(17) Uani 1 0
C71 C 0.1294(4) -0.3700(3) 1.0855(3) 0.0210(17) Uani 1 0
O72 O 0.1923(2) -0.3260(2) 1.0195(2) 0.0189(12) Uani 1 0
C73 C 0.7955(6) 0.0506(6) 0.6730(5) 0.061(3) Uani 1 0
Cl74 Cl 0.86153(18) 0.18233(17) 0.67393(15) 0.0724(10) Uani 1 0
Cl75 Cl 0.7473(2) -0.01276(18) 0.57245(15) 0.0896(12) Uani 1 0
C76 C 0.0882(6) -0.6286(6) 0.5877(6) 0.070(3) Uani 1 0
Cl77 Cl -0.00451(17) -0.58230(15) 0.59374(15) 0.0775(9) Uani 1 0
Cl78 Cl 0.21110(18) -0.54101(16) 0.56342(14) 0.0738(10) Uani 1 0
C79 C 0.1029(9) -0.6109(9) 1.3445(7) 0.102(6) Uani 1 0
C80 C 0.0441(7) -0.7312(8) 1.3172(6) 0.075(5) Uani 1 0
O81 O 0.0434(6) -0.7713(6) 1.3957(5) 0.117(4) Uani 1 0
C82 C -0.0149(11) -0.8810(11) 1.3844(9) 0.113(4) Uiso 1 0
C83 C 0.0090(19) -0.9113(18) 1.4544(16) 0.099(7) Uiso 0.5 0
C84 C 0.0285(15) -0.9304(15) 1.3563(13) 0.076(5) Uiso 0.5 0
H1 H 0.6419 0.3405 0.7562 0.0497 Uiso 1 0
H2 H 0.5997 0.4025 0.6342 0.0709 Uiso 1 0
H3 H 0.529 0.294 0.5033 0.0715 Uiso 1 0
H4 H 0.5049 0.1253 0.4999 0.0629 Uiso 1 0
H5 H 0.5498 0.0668 0.6211 0.0464 Uiso 1 0
H6 H 0.4136 -0.4204 0.7035 0.0386 Uiso 1 0
H7 H 0.4595 -0.5212 0.6053 0.0444 Uiso 1 0
H8 H 0.6228 -0.4521 0.5484 0.0477 Uiso 1 0
H9 H 0.7372 -0.2827 0.5861 0.0456 Uiso 1 0
H10 H 0.6877 -0.1814 0.6778 0.0384 Uiso 1 0
H11 H 0.3878 0.3482 0.8137 0.0344 Uiso 1 0
H12 H 0.2993 0.3747 0.6947 0.0407 Uiso 1 0
H13 H 0.2238 0.2478 0.5805 0.047 Uiso 1 0
H14 H 0.2325 0.0936 0.5878 0.0548 Uiso 1 0
H15 H 0.3177 0.0664 0.708 0.0418 Uiso 1 0
H16 H 0.9938 0.2206 0.859 0.0351 Uiso 1 0
H17 H 1.1562 0.2212 0.8435 0.0404 Uiso 1 0
H18 H 1.1801 0.0753 0.8609 0.0465 Uiso 1 0
H19 H 1.0386 -0.07 0.8892 0.0615 Uiso 1 0
H20 H 0.8723 -0.0734 0.896 0.0529 Uiso 1 0
H21 H 0.7131 -0.1829 0.9222 0.0323 Uiso 1 0
H22 H 0.8123 -0.2549 0.8569 0.0381 Uiso 1 0
H23 H 0.7403 -0.429 0.8209 0.0386 Uiso 1 0
H24 H 0.5707 -0.5274 0.8505 0.0344 Uiso 1 0
H25 H 0.4193 -0.5147 0.9492 0.0318 Uiso 1 0
H26 H 0.3891 -0.4932 0.86 0.0318 Uiso 1 0
H27 H 0.398 -0.0472 0.705 0.0365 Uiso 1 0
H28 H 0.3462 -0.0523 0.5615 0.0456 Uiso 1 0
H29 H 0.2165 -0.2053 0.489 0.051 Uiso 1 0
H30 H 0.1428 -0.3441 0.5649 0.0427 Uiso 1 0
H31 H 0.1153 -0.3903 0.7265 0.0356 Uiso 1 0
H32 H 0.2127 -0.4097 0.7142 0.0356 Uiso 1 0
H33 H 0.143 -0.6467 0.9676 0.0335 Uiso 1 0
H34 H 0.0226 -0.7535 1.0499 0.033 Uiso 1 0
H35 H -0.0538 -0.6885 1.1518 0.0332 Uiso 1 0
H36 H -0.0039 -0.5132 1.1685 0.0315 Uiso 1 0
H37 H 0.0689 -0.3583 1.0826 0.0298 Uiso 1 0
H38 H 0.1677 -0.341 1.1398 0.0298 Uiso 1 0
H39 H 0.7369 0.0342 0.7071 0.0643 Uiso 1 0
H40 H 0.8402 0.0247 0.6975 0.0643 Uiso 1 0
H41 H 0.0652 -0.6854 0.5463 0.065 Uiso 1 0
H42 H 0.0989 -0.6505 0.6426 0.065 Uiso 1 0
H43 H 0.1724 -0.5932 1.3687 0.1025 Uiso 1 0
H44 H 0.0671 -0.5905 1.3845 0.1025 Uiso 1 0
H45 H 0.1087 -0.5746 1.2954 0.1025 Uiso 1 0
H46 H 0.0803 -0.7527 1.2757 0.0773 Uiso 1 0
H47 H -0.025 -0.7499 1.2911 0.0773 Uiso 1 0
H48 H 0.0003 -0.9133 1.3361 0.1295 Uiso 0.5 0
H49 H -0.091 -0.9009 1.3766 0.1295 Uiso 0.5 0
H50 H -0.0786 -0.9 1.3458 0.1295 Uiso 0.5 0
H51 H -0.0395 -0.906 1.4376 0.1295 Uiso 0.5 0
H52 H -0.0317 -0.9841 1.4525 0.1051 Uiso 0.5 0
H53 H -0.0143 -0.8828 1.5018 0.1051 Uiso 0.5 0
H54 H 0.0773 -0.8947 1.4614 0.1051 Uiso 0.5 0
H55 H -0.0102 -0.9978 1.3486 0.0832 Uiso 0.5 0
H56 H 0.0915 -0.912 1.3923 0.0832 Uiso 0.5 0
H57 H 0.0518 -0.9067 1.3005 0.0832 Uiso 0.5 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
Cl Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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
O9 Mn1 O11 78.29(13) . . no
O9 Mn1 O12 92.21(13) . . no
O9 Mn1 O13 172.00(12) . . no
O9 Mn1 O22 100.80(14) . . no
O9 Mn1 O40 84.14(13) . . no
O11 Mn1 O12 84.57(13) . . no
O11 Mn1 O13 95.35(13) . . no
O11 Mn1 O22 178.33(14) . . no
O11 Mn1 O40 95.34(13) . . no
O12 Mn1 O13 91.99(13) . . no
O12 Mn1 O22 96.89(14) . . no
O12 Mn1 O40 176.29(14) . . no
O13 Mn1 O22 85.44(14) . . no
O13 Mn1 O40 91.72(13) . . no
O22 Mn1 O40 83.16(14) . . no
O9 Mn2 O10 95.99(13) . . no
O9 Mn2 O31 91.01(13) . 2_657 no
O9 Mn2 O56 173.34(15) . . no
O9 Mn2 N49 94.41(14) . . no
O10 Mn2 O31 117.69(14) . 2_657 no
O10 Mn2 O56 85.47(13) . . no
O10 Mn2 N49 149.36(16) . . no
O31 Mn2 O56 94.06(14) 2_657 . no
O31 Mn2 N49 90.80(15) 2_657 . no
O56 Mn2 N49 81.22(14) . . no
Cl7 Mn3 O9 110.38(10) . 2_657 no
Cl7 Mn3 O11 80.64(9) . 2_657 no
Cl7 Mn3 O11 147.56(8) . . no
Cl7 Mn3 O12 79.13(9) . . no
Cl7 Mn3 O33 90.55(10) . . no
O9 Mn3 O11 84.57(14) 2_657 2_657 no
O9 Mn3 O11 97.00(12) 2_657 . no
O9 Mn3 O12 170.15(13) 2_657 . no
O9 Mn3 O33 93.32(14) 2_657 . no
O11 Mn3 O11 85.14(12) 2_657 . no
O11 Mn3 O12 94.78(13) 2_657 . no
O11 Mn3 O12 73.16(12) . . no
O11 Mn3 O33 169.55(13) 2_657 . no
O11 Mn3 O33 105.30(13) . . no
O12 Mn3 O33 89.02(14) . . no
Cl7 Mn4 O10 86.04(10) 2_657 2_657 no
Cl7 Mn4 O11 77.51(10) 2_657 . no
Cl7 Mn4 O15 165.97(9) 2_657 . no
Cl7 Mn4 O42 81.18(11) 2_657 . no
Cl7 Mn4 O72 100.28(12) 2_657 2_657 no
O10 Mn4 O11 88.68(13) 2_657 . no
O10 Mn4 O15 104.16(14) 2_657 . no
O10 Mn4 O42 162.53(14) 2_657 . no
O10 Mn4 O72 82.66(13) 2_657 2_657 no
O11 Mn4 O15 92.90(13) . . no
O11 Mn4 O42 100.04(13) . . no
O11 Mn4 O72 171.21(14) . 2_657 no
O15 Mn4 O42 90.59(14) . . no
O15 Mn4 O72 90.70(14) . 2_657 no
O42 Mn4 O72 87.93(13) . 2_657 no
Cl7 Mn5 O10 92.35(10) . . no
Cl7 Mn5 O12 82.57(10) . . no
Cl7 Mn5 O24 175.28(10) . . no
Cl7 Mn5 O64 94.83(10) . . no
Cl7 Mn5 N57 94.83(12) . . no
O10 Mn5 O12 96.62(14) . . no
O10 Mn5 O24 84.00(13) . . no
O10 Mn5 O64 87.31(14) . . no
O10 Mn5 N57 168.11(14) . . no
O12 Mn5 O24 94.85(13) . . no
O12 Mn5 O64 175.36(15) . . no
O12 Mn5 N57 93.69(15) . . no
O24 Mn5 O64 88.00(13) . . no
O24 Mn5 N57 89.26(15) . . no
O64 Mn5 N57 82.67(15) . . no
Cl8 Mn6 O10 142.53(9) . . no
Cl8 Mn6 O56 97.33(9) . . no
Cl8 Mn6 O64 87.10(9) . . no
Cl8 Mn6 O72 147.77(9) . . no
Cl8 Mn6 N65 87.92(11) . . no
O10 Mn6 O56 68.55(11) . . no
O10 Mn6 O64 68.42(11) . . no
O10 Mn6 O72 65.07(11) . . no
O10 Mn6 N65 128.61(13) . . no
O56 Mn6 O64 112.00(12) . . no
O56 Mn6 O72 111.95(13) . . no
O56 Mn6 N65 104.41(14) . . no
O64 Mn6 O72 93.82(13) . . no
O64 Mn6 N65 143.59(14) . . no
O72 Mn6 N65 72.41(13) . . no
Mn3 Cl7 Mn4 76.69(4) . 2_657 no
Mn3 Cl7 Mn5 75.47(4) . . no
Mn4 Cl7 Mn5 70.27(4) 2_657 . no
Mn1 O9 Mn2 122.69(16) . . no
Mn1 O9 Mn3 96.06(13) . 2_657 no
Mn2 O9 Mn3 123.20(17) . 2_657 no
Mn2 O10 Mn4 127.68(18) . 2_657 no
Mn2 O10 Mn5 114.56(16) . . no
Mn2 O10 Mn6 97.44(12) . . no
Mn4 O10 Mn5 111.33(15) 2_657 . no
Mn4 O10 Mn6 100.81(13) 2_657 . no
Mn5 O10 Mn6 96.79(13) . . no
Mn1 O11 Mn3 100.96(14) . 2_657 no
Mn1 O11 Mn3 93.61(12) . . no
Mn1 O11 Mn4 116.03(16) . . no
Mn3 O11 Mn3 94.86(12) 2_657 . no
Mn3 O11 Mn4 122.51(17) 2_657 . no
Mn3 O11 Mn4 122.95(14) . . no
Mn1 O12 Mn3 108.20(15) . . no
Mn1 O12 Mn5 123.93(16) . . no
Mn3 O12 Mn5 116.95(16) . . no
Mn1 O13 C14 130.7(3) . . no
Mn4 O15 C14 126.9(3) . . no
Mn1 O22 C23 124.5(3) . . no
Mn5 O24 C23 123.0(3) . . no
Mn2 O31 C32 127.9(3) 2_657 . no
Mn3 O33 C32 132.8(3) . . no
Mn1 O40 C41 128.2(3) . . no
Mn4 O42 C41 129.7(3) . . no
Mn2 O56 Mn6 108.46(14) . . no
Mn2 O56 C55 118.0(3) . . no
Mn6 O56 C55 122.9(3) . . no
Mn5 O64 Mn6 106.15(15) . . no
Mn5 O64 C63 116.3(3) . . no
Mn6 O64 C63 129.0(3) . . no
Mn4 O72 Mn6 111.45(15) 2_657 . no
Mn4 O72 C71 120.6(3) 2_657 . no
Mn6 O72 C71 122.1(3) . . no
C80 O81 C82 110.8(9) . . no
Mn2 N49 C50 126.6(3) . . no
Mn2 N49 C54 114.0(3) . . no
C50 N49 C54 119.3(4) . . no
Mn5 N57 C58 127.0(3) . . no
Mn5 N57 C62 112.9(4) . . no
C58 N57 C62 120.1(5) . . no
Mn6 N65 C66 123.9(4) . . no
Mn6 N65 C70 117.3(3) . . no
C66 N65 C70 117.9(4) . . no
O13 C14 O15 124.5(5) . . no
O13 C14 C16 117.8(5) . . no
O15 C14 C16 117.7(4) . . no
C14 C16 C17 119.2(5) . . no
C14 C16 C21 120.7(5) . . no
C17 C16 C21 120.1(6) . . no
C16 C17 C18 119.3(7) . . no
C16 C17 H1 119.6(6) . . no
C18 C17 H1 121.1(6) . . no
C17 C18 C19 120.7(7) . . no
C17 C18 H2 119.0(9) . . no
C19 C18 H2 120.3(8) . . no
C18 C19 C20 118.9(7) . . no
C18 C19 H3 122.1(9) . . no
C20 C19 H3 119.0(9) . . no
C19 C20 C21 120.5(7) . . no
C19 C20 H4 119.9(8) . . no
C21 C20 H4 119.7(8) . . no
C16 C21 C20 120.5(6) . . no
C16 C21 H5 118.6(6) . . no
C20 C21 H5 121.0(7) . . no
O22 C23 O24 127.4(5) . . no
O22 C23 C25 113.6(4) . . no
O24 C23 C25 118.8(4) . . no
C23 C25 C26 118.7(4) . . no
C23 C25 C30 121.5(4) . . no
C26 C25 C30 119.9(5) . . no
C25 C26 C27 119.6(5) . . no
C25 C26 H6 119.4(5) . . no
C27 C26 H6 121.0(5) . . no
C26 C27 C28 120.5(5) . . no
C26 C27 H7 120.7(6) . . no
C28 C27 H7 118.8(6) . . no
C27 C28 C29 119.6(5) . . no
C27 C28 H8 121.5(6) . . no
C29 C28 H8 118.9(6) . . no
C28 C29 C30 120.6(5) . . no
C28 C29 H9 120.8(6) . . no
C30 C29 H9 118.6(6) . . no
C25 C30 C29 119.8(5) . . no
C25 C30 H10 119.3(5) . . no
C29 C30 H10 120.9(6) . . no
O31 C32 O33 125.3(5) . . no
O31 C32 C34 119.3(4) . . no
O33 C32 C34 115.4(4) . . no
C32 C34 C35 119.8(4) . . no
C32 C34 C39 120.8(4) . . no
C35 C34 C39 119.4(5) . . no
C34 C35 C36 120.9(5) . . no
C34 C35 H11 118.8(5) . . no
C36 C35 H11 120.3(5) . . no
C35 C36 C37 119.6(5) . . no
C35 C36 H12 120.2(6) . . no
C37 C36 H12 120.2(6) . . no
C36 C37 C38 119.5(6) . . no
C36 C37 H13 119.8(6) . . no
C38 C37 H13 120.8(6) . . no
C37 C38 C39 121.1(6) . . no
C37 C38 H14 119.5(7) . . no
C39 C38 H14 119.4(6) . . no
C34 C39 C38 119.6(5) . . no
C34 C39 H15 119.5(5) . . no
C38 C39 H15 120.9(5) . . no
O40 C41 O42 124.8(4) . . no
O40 C41 C43 117.7(4) . . no
O42 C41 C43 117.4(4) . . no
C41 C43 C44 120.9(4) . . no
C41 C43 C48 120.4(4) . . no
C44 C43 C48 118.7(5) . . no
C43 C44 C45 120.9(5) . . no
C43 C44 H16 119.6(5) . . no
C45 C44 H16 119.5(5) . . no
C44 C45 C46 119.8(5) . . no
C44 C45 H17 119.7(5) . . no
C46 C45 H17 120.4(5) . . no
C45 C46 C47 118.8(5) . . no
C45 C46 H18 119.5(5) . . no
C47 C46 H18 121.7(6) . . no
C46 C47 C48 121.2(6) . . no
C46 C47 H19 118.6(6) . . no
C48 C47 H19 120.1(6) . . no
C43 C48 C47 120.6(5) . . no
C43 C48 H20 119.2(6) . . no
C47 C48 H20 120.2(6) . . no
N49 C50 C51 121.5(4) . . no
N49 C50 H21 118.7(5) . . no
C51 C50 H21 119.8(5) . . no
C50 C51 C52 120.0(5) . . no
C50 C51 H22 120.9(5) . . no
C52 C51 H22 119.1(5) . . no
C51 C52 C53 118.9(5) . . no
C51 C52 H23 120.8(5) . . no
C53 C52 H23 120.3(5) . . no
C52 C53 C54 119.4(4) . . no
C52 C53 H24 120.0(5) . . no
C54 C53 H24 120.7(5) . . no
N49 C54 C53 120.9(4) . . no
N49 C54 C55 114.5(4) . . no
C53 C54 C55 124.5(4) . . no
O56 C55 C54 112.0(4) . . no
O56 C55 H25 108.8(5) . . no
O56 C55 H26 109.0(4) . . no
C54 C55 H25 109.5(4) . . no
C54 C55 H26 109.5(5) . . no
H25 C55 H26 107.9(4) . . no
N57 C58 C59 121.5(5) . . no
N57 C58 H27 119.6(6) . . no
C59 C58 H27 118.9(5) . . no
C58 C59 C60 119.3(5) . . no
C58 C59 H28 120.8(5) . . no
C60 C59 H28 119.9(6) . . no
C59 C60 C61 119.4(6) . . no
C59 C60 H29 121.5(6) . . no
C61 C60 H29 119.1(6) . . no
C60 C61 C62 119.1(5) . . no
C60 C61 H30 120.4(6) . . no
C62 C61 H30 120.5(6) . . no
N57 C62 C61 120.6(5) . . no
N57 C62 C63 115.2(5) . . no
C61 C62 C63 124.2(5) . . no
O64 C63 C62 110.9(4) . . no
O64 C63 H31 109.0(5) . . no
O64 C63 H32 109.1(5) . . no
C62 C63 H31 108.8(5) . . no
C62 C63 H32 109.0(5) . . no
H31 C63 H32 109.9(5) . . no
N65 C66 C67 122.5(5) . . no
N65 C66 H33 119.1(5) . . no
C67 C66 H33 118.4(5) . . no
C66 C67 C68 119.2(4) . . no
C66 C67 H34 120.3(6) . . no
C68 C67 H34 120.5(5) . . no
C67 C68 C69 118.6(5) . . no
C67 C68 H35 120.3(5) . . no
C69 C68 H35 121.1(5) . . no
C68 C69 C70 119.3(5) . . no
C68 C69 H36 120.7(5) . . no
C70 C69 H36 119.9(5) . . no
N65 C70 C69 122.5(4) . . no
N65 C70 C71 117.7(4) . . no
C69 C70 C71 119.8(4) . . no
O72 C71 C70 109.9(4) . . no
O72 C71 H37 110.2(5) . . no
O72 C71 H38 109.5(4) . . no
C70 C71 H37 109.5(4) . . no
C70 C71 H38 108.9(5) . . no
H37 C71 H38 108.7(5) . . no
Cl74 C73 Cl75 114.0(4) . . no
Cl74 C73 H39 109.7(6) . . no
Cl74 C73 H40 110.6(6) . . no
Cl75 C73 H39 107.0(6) . . no
Cl75 C73 H40 107.9(6) . . no
H39 C73 H40 107.5(7) . . no
Cl77 C76 Cl78 114.4(5) . . no
Cl77 C76 H41 110.6(6) . . no
Cl77 C76 H42 109.2(6) . . no
Cl78 C76 H41 108.2(6) . . no
Cl78 C76 H42 106.9(6) . . no
H41 C76 H42 107.2(8) . . no
C80 C79 H43 109.6(9) . . no
C80 C79 H44 110.9(10) . . no
C80 C79 H45 110.9(10) . . no
H43 C79 H44 109.3(11) . . no
H43 C79 H45 107.1(11) . . no
H44 C79 H45 108.9(11) . . no
O81 C80 C79 103.1(8) . . no
O81 C80 H46 112.8(8) . . no
O81 C80 H47 112.3(8) . . no
C79 C80 H46 111.4(8) . . no
C79 C80 H47 110.7(9) . . no
H46 C80 H47 106.7(9) . . no
O81 C82 C83 105.4(15) . . no
O81 C82 C84 118.1(15) . . no
O81 C82 H48 114.5(12) . . no
O81 C82 H49 110.9(12) . . no
O81 C82 H50 109.5(12) . . no
O81 C82 H51 111.0(12) . . no
C83 C82 C84 79.4(16) . . no
C83 C82 H48 110.2(17) . . no
C83 C82 H49 110.5(16) . . no
C83 C82 H50 135.7(17) . . no
C83 C82 H51 35.5(12) . . no
C84 C82 H48 31.7(10) . . no
C84 C82 H49 125.1(17) . . no
C84 C82 H50 106.3(16) . . no
C84 C82 H51 106.2(16) . . no
H48 C82 H49 105.5(13) . . no
H48 C82 H50 79.1(10) . . no
H48 C82 H51 129.8(15) . . no
H49 C82 H50 30.6(4) . . no
H49 C82 H51 76.1(10) . . no
H50 C82 H51 104.8(13) . . no
C82 C83 C84 47.8(12) . . no
C82 C83 H51 47.1(15) . . no
C82 C83 H52 109(2) . . no
C82 C83 H53 108(2) . . no
C82 C83 H54 111(2) . . no
C84 C83 H51 87(2) . . no
C84 C83 H52 87.4(18) . . no
C84 C83 H53 156(2) . . no
C84 C83 H54 81.2(18) . . no
H51 C83 H52 90(2) . . no
H51 C83 H53 72.5(19) . . no
H51 C83 H54 155(3) . . no
H52 C83 H53 105(2) . . no
H52 C83 H54 111(2) . . no
H53 C83 H54 112(2) . . no
C82 C84 C83 52.9(13) . . no
C82 C84 H48 51.1(16) . . no
C82 C84 H55 116(2) . . no
C82 C84 H56 107.7(19) . . no
C82 C84 H57 106.6(19) . . no
C83 C84 H48 103(2) . . no
C83 C84 H55 97.9(17) . . no
C83 C84 H56 70.1(15) . . no
C83 C84 H57 152(2) . . no
H48 C84 H55 104(2) . . no
H48 C84 H56 144(3) . . no
H48 C84 H57 64.5(16) . . no
H55 C84 H56 112(2) . . no
H55 C84 H57 109(2) . . no
H56 C84 H57 104.9(18) . . no
C82 H48 C84 97.2(19) . . no
C82 H48 H57 142.6(8) . . no
C84 H48 H57 76.5(18) . . no
C82 H49 H50 74.1(8) . . no
C82 H50 H49 75.2(8) . . no
C82 H51 C83 97.3(19) . . no
C84 H57 H48 39.0(12) . . no
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 O9 2.175(3) . no
Mn1 O11 1.920(3) . no
Mn1 O12 1.894(3) . no
Mn1 O13 2.172(4) . no
Mn1 O22 1.965(4) . no
Mn1 O40 1.996(3) . no
Mn2 O9 1.851(3) . no
Mn2 O10 1.924(3) . no
Mn2 O31 2.110(4) 2_657 no
Mn2 O56 1.920(3) . no
Mn2 N49 2.066(4) . no
Mn3 Cl7 2.7010(12) . no
Mn3 O9 1.867(3) 2_657 no
Mn3 O11 1.984(3) 2_657 no
Mn3 O11 2.329(3) . no
Mn3 O12 1.945(3) . no
Mn3 O33 1.943(3) . no
Mn4 Cl7 2.8470(15) 2_657 no
Mn4 Cl7 2.8470(15) 2_657 no
Mn4 O10 1.895(3) 2_657 no
Mn4 O11 1.944(3) . no
Mn4 O15 2.095(4) . no
Mn4 O42 1.984(3) . no
Mn4 O72 1.896(3) 2_657 no
Mn5 Cl7 2.6178(13) . no
Mn5 O10 1.920(3) . no
Mn5 O12 1.874(3) . no
Mn5 O24 2.229(3) . no
Mn5 O64 1.895(3) . no
Mn5 N57 2.019(4) . no
Mn6 Cl8 2.4692(14) . no
Mn6 O10 2.455(3) . no
Mn6 O56 2.156(3) . no
Mn6 O64 2.215(4) . no
Mn6 O72 2.180(3) . no
Mn6 N65 2.271(4) . no
Cl74 C73 1.773(8) . no
Cl75 C73 1.730(8) . no
Cl77 C76 1.731(8) . no
Cl78 C76 1.769(8) . no
O13 C14 1.263(6) . no
O15 C14 1.281(6) . no
O22 C23 1.278(5) . no
O24 C23 1.227(6) . no
O31 C32 1.256(6) . no
O33 C32 1.296(5) . no
O40 C41 1.272(5) . no
O42 C41 1.270(5) . no
O56 C55 1.410(6) . no
O64 C63 1.412(6) . no
O72 C71 1.423(6) . no
O81 C80 1.415(10) . no
O81 C82 1.473(14) . no
N49 C50 1.349(6) . no
N49 C54 1.354(6) . no
N57 C58 1.359(7) . no
N57 C62 1.353(6) . no
N65 C66 1.362(6) . no
N65 C70 1.341(6) . no
C14 C16 1.506(8) . no
C16 C17 1.408(8) . no
C16 C21 1.388(8) . no
C17 C18 1.384(10) . no
C17 H1 0.972(7) . no
C18 C19 1.393(12) . no
C18 H2 0.972(8) . no
C19 C20 1.416(11) . no
C19 H3 0.980(8) . no
C20 C21 1.363(9) . no
C20 H4 0.965(7) . no
C21 H5 0.954(6) . no
C23 C25 1.539(7) . no
C25 C26 1.417(7) . no
C25 C30 1.398(7) . no
C26 C27 1.380(8) . no
C26 H6 0.968(5) . no
C27 C28 1.406(9) . no
C27 H7 0.965(5) . no
C28 C29 1.393(8) . no
C28 H8 0.958(5) . no
C29 C30 1.391(8) . no
C29 H9 0.971(6) . no
C30 H10 0.951(5) . no
C32 C34 1.507(7) . no
C34 C35 1.389(7) . no
C34 C39 1.384(7) . no
C35 C36 1.391(8) . no
C35 H11 0.967(5) . no
C36 C37 1.384(8) . no
C36 H12 0.964(5) . no
C37 C38 1.384(9) . no
C37 H13 0.966(6) . no
C38 C39 1.389(9) . no
C38 H14 0.964(6) . no
C39 H15 0.962(5) . no
C41 C43 1.500(6) . no
C43 C44 1.382(6) . no
C43 C48 1.386(7) . no
C44 C45 1.390(7) . no
C44 H16 0.953(5) . no
C45 C46 1.398(8) . no
C45 H17 0.964(5) . no
C46 C47 1.373(8) . no
C46 H18 0.964(5) . no
C47 C48 1.377(8) . no
C47 H19 0.968(6) . no
C48 H20 0.983(6) . no
C50 C51 1.360(7) . no
C50 H21 0.957(5) . no
C51 C52 1.389(7) . no
C51 H22 0.967(5) . no
C52 C53 1.369(7) . no
C52 H23 0.956(5) . no
C53 C54 1.393(7) . no
C53 H24 0.963(5) . no
C54 C55 1.504(6) . no
C55 H25 0.960(5) . no
C55 H26 0.957(5) . no
C58 C59 1.371(8) . no
C58 H27 0.960(5) . no
C59 C60 1.399(8) . no
C59 H28 0.973(6) . no
C60 C61 1.386(9) . no
C60 H29 0.972(6) . no
C61 C62 1.402(8) . no
C61 H30 0.947(5) . no
C62 C63 1.495(8) . no
C63 H31 0.944(5) . no
C63 H32 0.950(5) . no
C66 C67 1.389(7) . no
C66 H33 0.956(5) . no
C67 C68 1.382(8) . no
C67 H34 0.952(5) . no
C68 C69 1.392(7) . no
C68 H35 0.958(5) . no
C69 C70 1.393(7) . no
C69 H36 0.957(5) . no
C70 C71 1.515(6) . no
C70 C71 1.515(6) . no
C71 H37 0.949(5) . no
C71 H38 0.959(5) . no
C73 H39 0.970(8) . no
C73 H40 0.954(8) . no
C76 H41 0.949(7) . no
C76 H42 0.976(9) . no
C79 C80 1.629(15) . no
C79 H43 0.962(11) . no
C79 H44 0.940(11) . no
C79 H45 0.966(10) . no
C80 H46 0.967(9) . no
C80 H47 0.965(8) . no
C82 C83 1.31(2) . no
C82 C84 1.21(2) . no
C82 H48 0.952(14) . no
C82 H49 0.996(14) . no
C82 H50 0.990(14) . no
C82 H51 0.967(14) . no
C83 C84 1.61(3) . no
C83 H51 0.77(2) . no
C83 H52 0.98(2) . no
C83 H53 0.97(2) . no
C83 H54 0.90(2) . no
C84 H48 0.64(2) . no
C84 H55 0.91(2) . no
C84 H56 0.96(2) . no
C84 H57 0.99(2) . no
H48 H57 0.92263(6) . no
H49 H50 0.52469(4) . no
