#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331865.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_4331865
loop_
_publ_author_name
'Coronado, Eugenio'
'Galán-Mascarós, José Ramón'
'Martí-Gastaldo, Carlos'
_publ_section_title
;
 Synthesis and Characterization of a Soluble Bimetallic Oxalate-Based
 Bidimensional Magnet:  [K(18-crown-6)]3[Mn3(H2O)4{Cr(ox)3}3]
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1882
_journal_page_last               1884
_journal_paper_doi               10.1021/ic0517570
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C54 H80 Cr3 K3 Mn3 O58'
_chemical_formula_weight         2095.30
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.9321(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7760(6)
_cell_length_b                   20.0490(5)
_cell_length_c                   18.1900(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8781.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.025
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                3825
_reflns_number_total             8769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0517570sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4331865
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
Cr1 Cr 0.0000 0.13290(4) 0.2500 0.0430(3) Uani 1 2 d S . .
Cr2 Cr 0.34280(3) 0.19000(3) 0.25150(5) 0.0443(2) Uani 1 1 d . . .
Mn1 Mn 0.15695(3) 0.30238(3) 0.24567(4) 0.0456(2) Uani 1 1 d . . .
Mn2 Mn 0.0000 -0.13910(4) 0.2500 0.0514(3) Uani 1 2 d S . .
O1 O 0.42297(12) 0.20764(13) 0.31722(19) 0.0496(8) Uani 1 1 d . . .
O2 O 0.34959(12) 0.26390(12) 0.18326(18) 0.0461(7) Uani 1 1 d . . .
O3 O 0.48832(13) 0.27914(14) 0.32175(19) 0.0525(8) Uani 1 1 d . . .
O4 O 0.41097(13) 0.34043(14) 0.1860(2) 0.0569(9) Uani 1 1 d . . .
O5 O 0.26160(13) 0.18641(12) 0.18389(18) 0.0478(8) Uani 1 1 d . . .
O6 O 0.32228(13) 0.25449(13) 0.31614(18) 0.0475(8) Uani 1 1 d . . .
O7 O 0.18432(13) 0.23479(14) 0.1749(2) 0.0527(8) Uani 1 1 d . . .
O8 O 0.24684(13) 0.29755(14) 0.3203(2) 0.0555(9) Uani 1 1 d . . .
O9 O 0.34279(14) 0.11714(14) 0.3221(2) 0.0558(9) Uani 1 1 d . . .
O10 O 0.35563(14) 0.11795(13) 0.1896(2) 0.0543(9) Uani 1 1 d . . .
O11 O 0.3520(2) 0.00734(15) 0.3361(3) 0.0958(14) Uani 1 1 d . . .
O12 O 0.3596(2) 0.00784(15) 0.1854(3) 0.0938(14) Uani 1 1 d . . .
O13 O 0.00678(12) 0.20417(12) 0.17991(18) 0.0482(8) Uani 1 1 d . . .
O14 O 0.08172(12) 0.14227(13) 0.30751(19) 0.0496(8) Uani 1 1 d . . .
O15 O 0.07052(12) 0.27275(14) 0.17460(19) 0.0521(8) Uani 1 1 d . . .
O16 O 0.14617(13) 0.21743(14) 0.3170(2) 0.0573(9) Uani 1 1 d . . .
O17 O 0.00078(13) 0.05904(12) 0.17824(18) 0.0480(8) Uani 1 1 d . . .
O18 O -0.00106(14) -0.05258(13) 0.17463(19) 0.0583(9) Uani 1 1 d . . .
O19 O 0.13686(19) 0.37654(16) 0.3104(2) 0.0681(12) Uani 1 1 d D . .
H19A H 0.160(2) 0.407(2) 0.316(4) 0.102 Uiso 1 1 d D . .
H19B H 0.143(3) 0.370(3) 0.360(3) 0.102 Uiso 1 1 d D . .
O20 O 0.1598(2) 0.37910(17) 0.1680(3) 0.0874(15) Uani 1 1 d D . .
H20A H 0.165(3) 0.372(3) 0.128(3) 0.131 Uiso 1 1 d D . .
H20B H 0.161(3) 0.417(2) 0.182(4) 0.131 Uiso 1 1 d D . .
C1 C 0.4407(2) 0.2566(2) 0.2917(3) 0.0441(11) Uani 1 1 d . . .
C2 C 0.39711(18) 0.2907(2) 0.2131(3) 0.0415(11) Uani 1 1 d . . .
C3 C 0.2348(2) 0.22543(19) 0.2088(3) 0.0435(11) Uani 1 1 d . . .
C4 C 0.2705(2) 0.26274(19) 0.2888(3) 0.0437(11) Uani 1 1 d . . .
C5 C 0.3497(2) 0.0595(2) 0.2982(3) 0.0619(14) Uani 1 1 d . . .
C6 C 0.3547(2) 0.0602(2) 0.2172(3) 0.0623(14) Uani 1 1 d . . .
C7 C 0.05565(19) 0.22653(19) 0.2061(3) 0.0423(11) Uani 1 1 d . . .
C8 C 0.09921(19) 0.1930(2) 0.2839(3) 0.0456(11) Uani 1 1 d . . .
C9 C 0.00001(17) 0.00167(19) 0.2076(3) 0.0450(10) Uani 1 1 d . . .
K1 K 0.34917(5) 0.00175(5) 0.50894(8) 0.0722(4) Uani 1 1 d . . .
O31 O 0.26260(19) 0.0920(2) 0.4570(3) 0.0947(13) Uani 1 1 d U . .
C32 C 0.2137(4) 0.0659(5) 0.4499(7) 0.143(3) Uani 1 1 d U . .
H32A H 0.1840 0.0973 0.4210 0.215 Uiso 1 1 calc . . .
H32B H 0.2158 0.0593 0.5040 0.215 Uiso 1 1 calc . . .
C33 C 0.2005(3) 0.0011(5) 0.4054(6) 0.148(3) Uani 1 1 d U . .
H33A H 0.1648 -0.0151 0.3994 0.223 Uiso 1 1 calc . . .
H33B H 0.1986 0.0069 0.3513 0.223 Uiso 1 1 calc . . .
O34 O 0.24246(19) -0.0453(2) 0.4502(3) 0.1006(14) Uani 1 1 d U . .
C35 C 0.2323(4) -0.1103(5) 0.4151(5) 0.126(3) Uani 1 1 d U . .
H35A H 0.2325 -0.1091 0.3619 0.190 Uiso 1 1 calc . . .
H35B H 0.1962 -0.1261 0.4080 0.190 Uiso 1 1 calc . . .
C36 C 0.2760(4) -0.1556(3) 0.4699(5) 0.115(2) Uani 1 1 d U . .
H36A H 0.2780 -0.1535 0.5244 0.173 Uiso 1 1 calc . . .
H36B H 0.2672 -0.2011 0.4502 0.173 Uiso 1 1 calc . . .
O37 O 0.3281(2) -0.13719(16) 0.4728(2) 0.0808(12) Uani 1 1 d U . .
C38 C 0.3721(4) -0.1767(3) 0.5288(5) 0.106(2) Uani 1 1 d U . .
H38A H 0.3662 -0.2228 0.5112 0.159 Uiso 1 1 calc . . .
H38B H 0.3723 -0.1742 0.5822 0.159 Uiso 1 1 calc . . .
C39 C 0.4271(4) -0.1534(3) 0.5351(4) 0.110(2) Uani 1 1 d U . .
H39A H 0.4566 -0.1825 0.5711 0.164 Uiso 1 1 calc . . .
H39B H 0.4269 -0.1538 0.4816 0.164 Uiso 1 1 calc . . .
O40 O 0.43571(19) -0.0875(2) 0.5669(3) 0.0936(13) Uani 1 1 d U . .
C41 C 0.4872(4) -0.0638(5) 0.5806(6) 0.139(3) Uani 1 1 d U . .
H41A H 0.4891 -0.0573 0.5290 0.208 Uiso 1 1 calc . . .
H41B H 0.5158 -0.0954 0.6130 0.208 Uiso 1 1 calc . . .
C42 C 0.4962(3) 0.0017(5) 0.6254(5) 0.132(3) Uani 1 1 d U . .
H42A H 0.4919 -0.0043 0.6752 0.198 Uiso 1 1 calc . . .
H42B H 0.5335 0.0179 0.6400 0.198 Uiso 1 1 calc . . .
O43 O 0.45643(17) 0.0486(2) 0.5734(3) 0.0855(11) Uani 1 1 d U . .
C44 C 0.4658(3) 0.1139(4) 0.6049(5) 0.108(2) Uani 1 1 d U . .
H44A H 0.5020 0.1292 0.6119 0.162 Uiso 1 1 calc . . .
H44B H 0.4653 0.1144 0.6579 0.162 Uiso 1 1 calc . . .
C45 C 0.4220(4) 0.1590(3) 0.5480(5) 0.102(2) Uani 1 1 d U . .
H45A H 0.4311 0.2049 0.5658 0.153 Uiso 1 1 calc . . .
H45B H 0.4199 0.1550 0.4935 0.153 Uiso 1 1 calc . . .
O46 O 0.36981(18) 0.14163(15) 0.5464(2) 0.0723(10) Uani 1 1 d U . .
C47 C 0.3264(4) 0.1810(3) 0.4905(4) 0.104(2) Uani 1 1 d U . .
H47A H 0.3259 0.1778 0.4369 0.156 Uiso 1 1 calc . . .
H47B H 0.3326 0.2273 0.5076 0.156 Uiso 1 1 calc . . .
C48 C 0.2732(4) 0.1587(4) 0.4856(4) 0.103(2) Uani 1 1 d . . .
H48A H 0.2738 0.1615 0.5392 0.155 Uiso 1 1 calc . . .
H48B H 0.2438 0.1875 0.4488 0.155 Uiso 1 1 calc . . .
K2 K 0.0000 0.0000 0.0000 0.0867(6) Uani 1 2 d S . .
C51 C 0.0063(3) 0.1775(3) 0.0006(4) 0.0684(6) Uiso 0.67 1 d P . 1
H51A H -0.0051 0.2208 -0.0253 0.103 Uiso 0.67 1 calc P A 1
H51B H 0.0085 0.1806 0.0552 0.103 Uiso 0.67 1 calc P B 1
O52 O -0.0349(2) 0.1293(2) -0.0451(4) 0.0684(6) Uiso 0.67 1 d P . 1
C53 C -0.0881(4) 0.1438(4) -0.0457(5) 0.0684(6) Uiso 0.67 1 d P . 1
H53A H -0.0994 0.1890 -0.0645 0.103 Uiso 0.67 1 calc P C 1
H53B H -0.0855 0.1394 0.0089 0.103 Uiso 0.67 1 calc P D 1
C54 C -0.1299(4) 0.0946(4) -0.1028(5) 0.0684(6) Uiso 0.67 1 d P . 1
H54A H -0.1673 0.1068 -0.1121 0.103 Uiso 0.67 1 calc P E 1
H54B H -0.1283 0.0933 -0.1550 0.103 Uiso 0.67 1 calc P F 1
O55 O 0.1147(2) -0.0305(3) 0.0623(3) 0.0684(6) Uiso 0.67 1 d P . 1
C56 C 0.1526(4) 0.0207(4) 0.1144(5) 0.0684(6) Uiso 0.67 1 d P . 1
H56A H 0.1907 0.0104 0.1262 0.103 Uiso 0.67 1 calc P G 1
H56B H 0.1496 0.0250 0.1654 0.103 Uiso 0.67 1 calc P H 1
C57 C 0.1326(4) 0.0850(4) 0.0622(5) 0.0684(6) Uiso 0.67 1 d P . 1
H57A H 0.1585 0.1211 0.0882 0.103 Uiso 0.67 1 calc P I 1
H57B H 0.1309 0.0776 0.0085 0.103 Uiso 0.67 1 calc P J 1
O58 O 0.0796(3) 0.1022(3) 0.0549(4) 0.0684(6) Uiso 0.67 1 d P . 1
C59 C 0.5584(4) 0.3376(4) 0.5065(5) 0.0684(6) Uiso 0.67 1 d P . 1
H59A H 0.5561 0.3442 0.4523 0.103 Uiso 0.67 1 calc P K 1
H59B H 0.5836 0.3008 0.5321 0.103 Uiso 0.67 1 calc P L 1
C61 C 0.0921(11) 0.1342(13) 0.0332(17) 0.143(3) Uiso 0.33 1 d PD . 2
H61A H 0.1061 0.1795 0.0436 0.214 Uiso 0.33 1 calc P M 2
H61B H 0.0863 0.1200 -0.0210 0.214 Uiso 0.33 1 calc P N 2
O62 O 0.0461(7) 0.1251(8) 0.0471(11) 0.143(3) Uiso 0.33 1 d PD . 2
C63 C 0.0063(3) 0.1775(3) 0.0006(4) 0.143(3) Uiso 0.33 1 d PD . 2
H63A H 0.0191 0.2192 0.0300 0.214 Uiso 0.33 1 calc P O 2
H63B H 0.0079 0.1825 -0.0514 0.214 Uiso 0.33 1 calc P P 2
C64 C -0.0493(8) 0.1697(12) -0.0157(16) 0.143(3) Uiso 0.33 1 d PD . 2
H64A H -0.0705 0.2090 -0.0427 0.214 Uiso 0.33 1 calc P Q 2
H64B H -0.0528 0.1627 0.0347 0.214 Uiso 0.33 1 calc P R 2
O65 O -0.0680(9) 0.1158(9) -0.0649(12) 0.143(3) Uiso 0.33 1 d PD . 2
C66 C -0.1219(11) 0.1046(14) -0.0694(19) 0.143(3) Uiso 0.33 1 d PD . 2
H66A H -0.1480 0.1394 -0.0994 0.214 Uiso 0.33 1 calc P S 2
H66B H -0.1211 0.0989 -0.0160 0.214 Uiso 0.33 1 calc P T 2
C67 C -0.1331(12) 0.0406(11) -0.1163(16) 0.143(3) Uiso 0.33 1 d PD . 2
H67A H -0.1727 0.0379 -0.1508 0.214 Uiso 0.33 1 calc P U 2
H67B H -0.1149 0.0429 -0.1521 0.214 Uiso 0.33 1 calc P V 2
O68 O -0.1171(8) -0.0169(10) -0.0727(12) 0.143(3) Uiso 0.33 1 d PD . 2
C69 C -0.1269(13) -0.0862(12) -0.0992(17) 0.143(3) Uiso 0.33 1 d PD . 2
H69A H -0.1189 -0.0920 -0.1459 0.214 Uiso 0.33 1 calc P W 2
H69B H -0.1658 -0.0966 -0.1166 0.214 Uiso 0.33 1 calc P X 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cr Cr 0.3209 0.6236 '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
O13 Cr1 O13 87.35(17) . 2
O13 Cr1 O14 83.11(12) . .
O13 Cr1 O14 89.01(12) 2 .
O13 Cr1 O14 89.01(12) . 2
O13 Cr1 O14 83.10(12) 2 2
O14 Cr1 O14 169.10(15) . 2
O13 Cr1 O17 94.87(11) . .
O13 Cr1 O17 175.40(12) 2 .
O14 Cr1 O17 95.25(12) . .
O14 Cr1 O17 92.90(12) 2 .
O13 Cr1 O17 175.41(12) . 2
O13 Cr1 O17 94.87(11) 2 2
O14 Cr1 O17 92.90(12) . 2
O14 Cr1 O17 95.25(12) 2 2
O17 Cr1 O17 83.20(16) . 2
O9 Cr2 O10 82.86(13) . .
O9 Cr2 O5 93.76(13) . .
O10 Cr2 O5 92.14(13) . .
O9 Cr2 O6 91.03(13) . .
O10 Cr2 O6 171.94(13) . .
O5 Cr2 O6 82.98(12) . .
O9 Cr2 O1 92.79(13) . .
O10 Cr2 O1 93.59(13) . .
O5 Cr2 O1 171.78(11) . .
O6 Cr2 O1 91.95(13) . .
O9 Cr2 O2 175.28(14) . .
O10 Cr2 O2 95.99(12) . .
O5 Cr2 O2 90.85(12) . .
O6 Cr2 O2 90.52(11) . .
O1 Cr2 O2 82.71(12) . .
O19 Mn1 O20 87.28(14) . .
O19 Mn1 O15 93.41(15) . .
O20 Mn1 O15 98.10(17) . .
O19 Mn1 O8 99.48(15) . .
O20 Mn1 O8 95.51(18) . .
O15 Mn1 O8 161.66(11) . .
O19 Mn1 O7 172.62(13) . .
O20 Mn1 O7 86.49(13) . .
O15 Mn1 O7 91.37(12) . .
O8 Mn1 O7 77.22(12) . .
O19 Mn1 O16 94.80(13) . .
O20 Mn1 O16 174.15(17) . .
O15 Mn1 O16 76.34(11) . .
O8 Mn1 O16 89.55(12) . .
O7 Mn1 O16 91.79(12) . .
O4 Mn2 O4 158.36(15) 4_545 3_445
O4 Mn2 O3 76.78(11) 4_545 4_545
O4 Mn2 O3 87.08(12) 3_445 4_545
O4 Mn2 O3 87.08(12) 4_545 3_445
O4 Mn2 O3 76.78(11) 3_445 3_445
O3 Mn2 O3 83.74(16) 4_545 3_445
O4 Mn2 O18 101.16(12) 4_545 .
O4 Mn2 O18 95.86(12) 3_445 .
O3 Mn2 O18 100.60(11) 4_545 .
O3 Mn2 O18 171.35(12) 3_445 .
O4 Mn2 O18 95.86(12) 4_545 2
O4 Mn2 O18 101.15(12) 3_445 2
O3 Mn2 O18 171.36(12) 4_545 2
O3 Mn2 O18 100.59(11) 3_445 2
O18 Mn2 O18 76.15(15) . 2
C1 O1 Cr2 113.5(3) . .
C2 O2 Cr2 113.5(3) . .
C1 O3 Mn2 113.4(3) . 3
C2 O4 Mn2 112.7(3) . 3
C3 O5 Cr2 113.2(3) . .
C4 O6 Cr2 113.2(3) . .
C3 O7 Mn1 112.0(3) . .
C4 O8 Mn1 112.6(3) . .
C5 O9 Cr2 114.4(3) . .
C6 O10 Cr2 114.2(3) . .
C5 O11 K1 124.3(3) . .
C6 O12 K1 123.9(3) . 6
C7 O13 Cr1 112.7(3) . .
C8 O14 Cr1 112.5(3) . .
C7 O15 Mn1 113.6(3) . .
C8 O16 Mn1 112.5(3) . .
C9 O17 Cr1 113.1(3) . .
C9 O18 Mn2 113.6(3) . .
C9 O18 K2 100.0(2) . .
Mn2 O18 K2 146.34(12) . .
Mn1 O19 H19A 103(4) . .
Mn1 O19 H19B 120(4) . .
H19A O19 H19B 102(6) . .
Mn1 O20 H20A 123(5) . .
Mn1 O20 H20B 119(5) . .
H20A O20 H20B 117(7) . .
O3 C1 O1 127.1(4) . .
O3 C1 C2 117.5(4) . .
O1 C1 C2 115.4(4) . .
O4 C2 O2 126.3(4) . .
O4 C2 C1 119.0(4) . .
O2 C2 C1 114.6(4) . .
O7 C3 O5 125.6(4) . .
O7 C3 C4 119.4(4) . .
O5 C3 C4 114.9(4) . .
O8 C4 O6 125.9(4) . .
O8 C4 C3 118.6(4) . .
O6 C4 C3 115.5(4) . .
O11 C5 O9 123.6(5) . .
O11 C5 C6 122.5(5) . .
O9 C5 C6 113.8(4) . .
O12 C6 O10 124.7(5) . .
O12 C6 C5 120.8(5) . .
O10 C6 C5 114.4(4) . .
O15 C7 O13 125.4(4) . .
O15 C7 C8 118.9(4) . .
O13 C7 C8 115.8(4) . .
O16 C8 O14 126.9(4) . .
O16 C8 C7 118.4(4) . .
O14 C8 C7 114.7(4) . .
O18 C9 O17 126.4(4) . .
O18 C9 C9 118.3(2) . 2
O17 C9 C9 115.2(2) . 2
O34 K1 O40 119.02(15) . .
O34 K1 O43 177.94(14) . .
O40 K1 O43 60.71(14) . .
O34 K1 O31 61.11(15) . .
O40 K1 O31 177.67(14) . .
O43 K1 O31 119.06(14) . .
O34 K1 O37 60.57(14) . .
O40 K1 O37 60.14(14) . .
O43 K1 O37 119.66(13) . .
O31 K1 O37 120.54(14) . .
O34 K1 O46 119.10(13) . .
O40 K1 O46 120.06(14) . .
O43 K1 O46 60.65(12) . .
O31 K1 O46 59.24(13) . .
O37 K1 O46 179.45(12) . .
O34 K1 O12 89.36(13) . 6_556
O40 K1 O12 83.30(12) . 6_556
O43 K1 O12 88.58(13) . 6_556
O31 K1 O12 94.39(12) . 6_556
O37 K1 O12 95.57(10) . 6_556
O46 K1 O12 83.96(9) . 6_556
O34 K1 O11 95.62(13) . .
O40 K1 O11 91.26(12) . .
O43 K1 O11 86.44(12) . .
O31 K1 O11 91.03(12) . .
O37 K1 O11 83.93(10) . .
O46 K1 O11 96.56(10) . .
O12 K1 O11 173.95(13) 6_556 .
C32 O31 C48 115.3(7) . .
C32 O31 K1 114.1(4) . .
C48 O31 K1 119.3(4) . .
O31 C32 C33 112.2(8) . .
O31 C32 H32A 109.2 . .
C33 C32 H32A 109.2 . .
O31 C32 H32B 109.2 . .
C33 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
O34 C33 C32 108.8(7) . .
O34 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
O34 C33 H33B 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C33 O34 C35 113.4(7) . .
C33 O34 K1 115.4(4) . .
C35 O34 K1 116.8(4) . .
O34 C35 C36 108.8(6) . .
O34 C35 H35A 109.9 . .
C36 C35 H35A 109.9 . .
O34 C35 H35B 109.9 . .
C36 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
O37 C36 C35 110.0(6) . .
O37 C36 H36A 109.7 . .
C35 C36 H36A 109.7 . .
O37 C36 H36B 109.7 . .
C35 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C38 O37 C36 112.0(6) . .
C38 O37 K1 111.2(4) . .
C36 O37 K1 110.7(3) . .
O37 C38 C39 111.1(5) . .
O37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
O37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
O40 C39 C38 107.4(5) . .
O40 C39 H39A 110.2 . .
C38 C39 H39A 110.2 . .
O40 C39 H39B 110.2 . .
C38 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
C41 O40 C39 111.5(6) . .
C41 O40 K1 117.0(4) . .
C39 O40 K1 119.4(4) . .
O40 C41 C42 108.0(7) . .
O40 C41 H41A 110.1 . .
C42 C41 H41A 110.1 . .
O40 C41 H41B 110.1 . .
C42 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
O43 C42 C41 108.7(6) . .
O43 C42 H42A 110.0 . .
C41 C42 H42A 110.0 . .
O43 C42 H42B 110.0 . .
C41 C42 H42B 110.0 . .
H42A C42 H42B 108.3 . .
C44 O43 C42 113.3(6) . .
C44 O43 K1 117.3(4) . .
C42 O43 K1 113.3(4) . .
O43 C44 C45 109.7(6) . .
O43 C44 H44A 109.7 . .
C45 C44 H44A 109.7 . .
O43 C44 H44B 109.7 . .
C45 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
O46 C45 C44 109.4(5) . .
O46 C45 H45A 109.8 . .
C44 C45 H45A 109.8 . .
O46 C45 H45B 109.8 . .
C44 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
C47 O46 C45 111.7(6) . .
C47 O46 K1 111.3(4) . .
C45 O46 K1 109.1(3) . .
O46 C47 C48 110.4(5) . .
O46 C47 H47A 109.6 . .
C48 C47 H47A 109.6 . .
O46 C47 H47B 109.6 . .
C48 C47 H47B 109.6 . .
H47A C47 H47B 108.1 . .
O31 C48 C47 110.1(6) . .
O31 C48 H48A 109.6 . .
C47 C48 H48A 109.6 . .
O31 C48 H48B 109.6 . .
C47 C48 H48B 109.6 . .
H48A C48 H48B 108.2 . .
O62 K2 O62 179.995(1) . 5
O62 K2 O52 135.6(4) . 5
O62 K2 O52 44.4(4) 5 5
O62 K2 O52 44.4(4) . .
O62 K2 O52 135.6(4) 5 .
O52 K2 O52 180.0 5 .
O62 K2 O68 59.6(5) . 5
O62 K2 O68 120.4(5) 5 5
O52 K2 O68 79.2(4) 5 5
O52 K2 O68 100.8(4) . 5
O62 K2 O68 120.4(5) . .
O62 K2 O68 59.6(5) 5 .
O52 K2 O68 100.8(4) 5 .
O52 K2 O68 79.2(4) . .
O68 K2 O68 180.0(4) 5 .
O62 K2 O58 19.8(3) . .
O62 K2 O58 160.2(3) 5 .
O52 K2 O58 118.37(17) 5 .
O52 K2 O58 61.63(17) . .
O68 K2 O58 40.1(4) 5 .
O68 K2 O58 139.9(4) . .
O62 K2 O58 160.1(3) . 5
O62 K2 O58 19.8(3) 5 5
O52 K2 O58 61.63(17) 5 5
O52 K2 O58 118.37(17) . 5
O68 K2 O58 139.9(4) 5 5
O68 K2 O58 40.1(4) . 5
O58 K2 O58 180.0 . 5
O62 K2 O55 100.8(4) . 5
O62 K2 O55 79.2(4) 5 5
O52 K2 O55 119.24(17) 5 5
O52 K2 O55 60.76(17) . 5
O68 K2 O55 160.4(4) 5 5
O68 K2 O55 19.6(4) . 5
O58 K2 O55 120.37(16) . 5
O58 K2 O55 59.62(16) 5 5
O62 K2 O55 79.2(4) . .
O62 K2 O55 100.8(4) 5 .
O52 K2 O55 60.76(17) 5 .
O52 K2 O55 119.24(17) . .
O68 K2 O55 19.6(4) 5 .
O68 K2 O55 160.4(4) . .
O58 K2 O55 59.63(16) . .
O58 K2 O55 120.37(16) 5 .
O55 K2 O55 180.0 5 .
O62 K2 O65 119.4(5) . 5
O62 K2 O65 60.6(5) 5 5
O52 K2 O65 17.1(4) 5 5
O52 K2 O65 162.9(4) . 5
O68 K2 O65 62.1(6) 5 5
O68 K2 O65 117.9(6) . 5
O58 K2 O65 101.4(4) . 5
O58 K2 O65 78.6(4) 5 5
O55 K2 O65 136.1(4) 5 5
O55 K2 O65 43.9(4) . 5
O62 K2 O65 60.6(5) . .
O62 K2 O65 119.4(5) 5 .
O52 K2 O65 162.9(4) 5 .
O52 K2 O65 17.1(4) . .
O68 K2 O65 117.9(6) 5 .
O68 K2 O65 62.1(6) . .
O58 K2 O65 78.6(4) . .
O58 K2 O65 101.4(4) 5 .
O55 K2 O65 43.9(4) 5 .
O55 K2 O65 136.1(4) . .
O65 K2 O65 179.996(1) 5 .
C59 C51 O52 113.0(6) 8_455 .
C59 C51 H51A 109.0 8_455 .
O52 C51 H51A 109.0 . .
C59 C51 H51B 109.0 8_455 .
O52 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
C51 O52 C53 112.0(6) . .
C51 O52 K2 112.9(4) . .
C53 O52 K2 113.2(4) . .
O52 C53 C54 107.8(7) . .
O52 C53 H53A 110.2 . .
C54 C53 H53A 110.2 . .
O52 C53 H53B 110.2 . .
C54 C53 H53B 110.1 . .
H53A C53 H53B 108.5 . .
O55 C54 C53 105.6(7) 5 .
O55 C54 H54A 110.7 5 .
C53 C54 H54A 110.6 . .
O55 C54 H54B 110.6 5 .
C53 C54 H54B 110.6 . .
H54A C54 H54B 108.7 . .
C54 O55 C56 109.3(6) 5 .
C54 O55 K2 114.2(5) 5 .
C56 O55 K2 115.5(5) . .
O55 C56 C57 103.4(7) . .
O55 C56 H56A 111.1 . .
C57 C56 H56A 111.0 . .
O55 C56 H56B 111.1 . .
C57 C56 H56B 111.1 . .
H56A C56 H56B 109.1 . .
O58 C57 C56 109.0(7) . .
O58 C57 H57A 109.9 . .
C56 C57 H57A 109.9 . .
O58 C57 H57B 109.9 . .
C56 C57 H57B 109.9 . .
H57A C57 H57B 108.3 . .
C57 O58 C59 111.7(7) . 8_455
C57 O58 K2 115.6(4) . .
C59 O58 K2 110.9(5) 8_455 .
C51 C59 O58 109.9(7) 8_556 8_556
C51 C59 H59A 109.6 8_556 .
O58 C59 H59A 109.7 8_556 .
C51 C59 H59B 109.6 8_556 .
O58 C59 H59B 109.7 8_556 .
H59A C59 H59B 108.2 . .
O62 C61 C69 93(2) . 5
O62 C61 H61A 112.9 . .
C69 C61 H61A 113.2 5 .
O62 C61 H61B 113.0 . .
C69 C61 H61B 113.3 5 .
H61A C61 H61B 110.2 . .
C61 O62 K2 112.2(15) . .
O65 C64 K2 46.9(13) . .
O65 C64 H64A 110.4 . .
K2 C64 H64A 156.5 . .
O65 C64 H64B 110.4 . .
K2 C64 H64B 88.3 . .
H64A C64 H64B 108.7 . .
C64 O65 C66 103.7(19) . .
C64 O65 K2 113.0(16) . .
C66 O65 K2 109.9(16) . .
O65 C66 C67 97(2) . .
O65 C66 H66A 112.6 . .
C67 C66 H66A 112.5 . .
O65 C66 H66B 112.5 . .
C67 C66 H66B 112.3 . .
H66A C66 H66B 109.9 . .
O68 C67 C66 118(3) . .
O68 C67 K2 56.5(14) . .
C66 C67 K2 87.5(17) . .
O68 C67 H67A 107.8 . .
C66 C67 H67A 107.9 . .
K2 C67 H67A 162.7 . .
O68 C67 H67B 108.1 . .
C66 C67 H67B 107.9 . .
K2 C67 H67B 74.5 . .
H67A C67 H67B 107.1 . .
C67 O68 C69 131(2) . .
C67 O68 K2 100.0(17) . .
C69 O68 K2 105.8(16) . .
O68 C69 C61 113(2) . 5
O68 C69 H69A 109.2 . .
C61 C69 H69A 108.8 5 .
O68 C69 H69B 109.1 . .
C61 C69 H69B 108.9 5 .
H69A C69 H69B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O13 1.975(3) .
Cr1 O13 1.976(3) 2
Cr1 O14 1.979(3) .
Cr1 O14 1.979(3) 2
Cr1 O17 1.980(3) .
Cr1 O17 1.980(3) 2
Cr2 O9 1.945(3) .
Cr2 O10 1.952(3) .
Cr2 O5 1.976(3) .
Cr2 O6 1.980(3) .
Cr2 O1 1.979(3) .
Cr2 O2 1.992(3) .
Mn1 O19 2.107(4) .
Mn1 O20 2.112(4) .
Mn1 O15 2.182(3) .
Mn1 O8 2.188(3) .
Mn1 O7 2.204(3) .
Mn1 O16 2.235(3) .
Mn2 O4 2.186(3) 4_545
Mn2 O4 2.186(3) 3_445
Mn2 O3 2.201(3) 4_545
Mn2 O3 2.201(3) 3_445
Mn2 O18 2.203(3) .
Mn2 O18 2.203(3) 2
O1 C1 1.264(5) .
O2 C2 1.264(5) .
O3 C1 1.233(5) .
O3 Mn2 2.201(3) 3
O4 C2 1.238(5) .
O4 Mn2 2.186(3) 3
O5 C3 1.271(5) .
O6 C4 1.262(5) .
O7 C3 1.231(5) .
O8 C4 1.240(5) .
O9 C5 1.277(5) .
O10 C6 1.266(5) .
O11 C5 1.239(5) .
O11 K1 3.179(4) .
O12 C6 1.233(5) .
O12 K1 3.104(4) 6
O13 C7 1.263(5) .
O14 C8 1.270(5) .
O15 C7 1.243(5) .
O16 C8 1.234(5) .
O17 C9 1.272(4) .
O18 C9 1.236(4) .
O18 K2 3.359(3) .
O19 H19A 0.84(4) .
O19 H19B 0.85(4) .
O20 H20A 0.80(4) .
O20 H20B 0.80(4) .
C1 C2 1.554(6) .
C3 C4 1.541(6) .
C5 C6 1.538(7) .
C7 C8 1.541(6) .
C9 C9 1.544(9) 2
K1 O34 2.744(4) .
K1 O40 2.747(4) .
K1 O43 2.750(4) .
K1 O31 2.761(4) .
K1 O37 2.861(3) .
K1 O46 2.882(3) .
K1 O12 3.105(4) 6_556
O31 C32 1.363(9) .
O31 C48 1.418(8) .
C32 C33 1.488(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O34 1.412(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
O34 C35 1.423(8) .
C35 C36 1.472(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 O37 1.421(8) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O37 C38 1.415(8) .
C38 C39 1.502(10) .
C38 H38A 0.9700 .
C38 H38B 0.9699 .
C39 O40 1.420(8) .
C39 H39A 0.9700 .
C39 H39B 0.9701 .
O40 C41 1.376(9) .
C41 C42 1.507(11) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O43 1.426(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O43 C44 1.406(7) .
C44 C45 1.484(10) .
C44 H44A 0.9700 .
C44 H44B 0.9699 .
C45 O46 1.429(8) .
C45 H45A 0.9700 .
C45 H45B 0.9701 .
O46 C47 1.404(8) .
C47 C48 1.459(10) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
K2 O62 2.762(17) .
K2 O62 2.762(17) 5
K2 O52 2.756(5) 5
K2 O52 2.756(5) .
K2 O68 2.84(2) 5
K2 O68 2.84(2) .
K2 O58 2.806(5) .
K2 O58 2.806(5) 5
K2 O55 2.837(6) 5
K2 O55 2.837(6) .
K2 O65 2.867(19) 5
K2 O65 2.867(19) .
C51 C59 1.387(10) 8_455
C51 O52 1.427(8) .
C51 H51A 0.9700 .
C51 H51B 0.9701 .
O52 C53 1.450(10) .
C53 C54 1.513(12) .
C53 H53A 0.9701 .
C53 H53B 0.9700 .
C54 O55 1.448(10) 5
C54 H54A 0.9696 .
C54 H54B 0.9704 .
O55 C54 1.448(10) 5
O55 C56 1.463(10) .
C56 C57 1.551(11) .
C56 H56A 0.9702 .
C56 H56B 0.9695 .
C57 O58 1.408(10) .
C57 H57A 0.9699 .
C57 H57B 0.9702 .
O58 C59 1.455(9) 8_455
C59 C51 1.387(10) 8_556
C59 O58 1.455(9) 8_556
C59 H59A 0.9698 .
C59 H59B 0.9698 .
C61 O62 1.371(18) .
C61 C69 1.503(19) 5
C61 H61A 0.9720 .
C61 H61B 0.9708 .
C64 O65 1.351(17) .
C64 H64A 0.9694 .
C64 H64B 0.9698 .
O65 C66 1.426(18) .
C66 C67 1.496(18) .
C66 H66A 0.9700 .
C66 H66B 0.9715 .
C67 O68 1.359(17) .
C67 H67A 0.9722 .
C67 H67B 0.9692 .
O68 C69 1.456(17) .
C69 C61 1.503(19) 5
C69 H69A 0.9689 .
C69 H69B 0.9681 .
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
O19 H19A O12 0.84(4) 2.09(5) 2.634(4) 122(5) 4
O19 H19B O46 0.85(4) 1.90(4) 2.713(5) 161(6) 7_556
O20 H20A O37 0.80(4) 1.94(4) 2.737(5) 174(8) 4
O20 H20B O11 0.80(4) 1.84(5) 2.587(4) 154(7) 4
