#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544011.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_1544011
loop_
_publ_author_name
'Utko Jozef'
'Canaj Angelos B.'
'Milios Constantinos J.'
'Dobrzynska Danuta'
'Pawlus, Katarzyna'
'Mikołajczyk, Alicja'
'Lis, Tadeusz'
_publ_section_title
;
 Constructing anhydrous halide bridged manganese(II) clusters: Synthesis,
 structures and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              458
_journal_page_last               464
_journal_paper_doi               10.1016/j.ica.2013.09.017
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C104 H108 Cl5 K Mn4 O14'
_chemical_formula_sum            'C104 H108 Cl5 K Mn4 O14'
_chemical_formula_weight         2018.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.388(4)
_cell_length_b                   28.901(8)
_cell_length_c                   23.224(6)
_cell_measurement_reflns_used    13193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     9537(5)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Xcalibur with Onyx CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56408
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         26707
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.016P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                13902
_reflns_number_total             26707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-458-464-4.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.017' was changed to
'10.1016/j.ica.2013.09.017'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        9537(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544011
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 0.24256(2) 0.160017(12) 0.226656(16) 0.01890(9) Uani 1 1 d . . .
Mn2 Mn 0.26576(2) 0.044959(12) 0.287062(16) 0.01842(9) Uani 1 1 d . . .
Mn3 Mn 0.50012(2) 0.072637(13) 0.360077(17) 0.02147(9) Uani 1 1 d . . .
Mn4 Mn 0.47744(2) 0.185899(13) 0.298696(17) 0.02217(9) Uani 1 1 d . . .
K K 0.27899(4) 0.15048(2) 0.40346(3) 0.04082(17) Uani 1 1 d D . .
Cl1 Cl 0.39734(4) 0.10523(2) 0.26211(3) 0.01962(14) Uani 1 1 d . A .
Cl2 Cl 0.15728(4) 0.11297(2) 0.29576(3) 0.02332(14) Uani 1 1 d . A .
Cl3 Cl 0.34733(4) 0.05219(2) 0.39301(3) 0.02594(15) Uani 1 1 d . A .
Cl4 Cl 0.31064(4) 0.21572(2) 0.30501(3) 0.02544(15) Uani 1 1 d . A .
Cl5 Cl 0.49340(4) 0.15553(2) 0.40184(3) 0.02706(15) Uani 1 1 d . A .
O1A O 0.19779(10) 0.11207(6) 0.16050(7) 0.0211(4) Uani 1 1 d . . .
O2A O 0.20973(10) 0.04085(5) 0.19873(7) 0.0209(4) Uani 1 1 d . . .
C1 C 0.18500(15) 0.06936(9) 0.15813(11) 0.0200(6) Uani 1 1 d . . .
C2 C 0.13384(15) 0.04794(8) 0.09992(10) 0.0177(5) Uani 1 1 d . . .
C1A C 0.05877(15) 0.01580(8) 0.11769(10) 0.0187(6) Uani 1 1 d . . .
C2A C -0.00328(16) 0.03324(9) 0.15289(11) 0.0227(6) Uani 1 1 d . . .
H2A H 0.0040 0.0643 0.1662 0.027 Uiso 1 1 calc R . .
C3A C -0.07475(16) 0.00687(9) 0.16894(11) 0.0276(6) Uani 1 1 d . . .
H3A H -0.1166 0.0198 0.1924 0.033 Uiso 1 1 calc R . .
C4A C -0.08496(17) -0.03854(10) 0.15069(12) 0.0304(7) Uani 1 1 d . . .
H4A H -0.1337 -0.0571 0.1617 0.036 Uiso 1 1 calc R . .
C5A C -0.02450(17) -0.05665(9) 0.11655(12) 0.0288(7) Uani 1 1 d . . .
H5A H -0.0315 -0.0879 0.1041 0.035 Uiso 1 1 calc R . .
C6A C 0.04715(16) -0.02984(8) 0.09990(11) 0.0233(6) Uani 1 1 d . . .
H6A H 0.0884 -0.0430 0.0761 0.028 Uiso 1 1 calc R . .
C1B C 0.20671(15) 0.02202(8) 0.06955(11) 0.0185(6) Uani 1 1 d . . .
C2B C 0.29646(16) 0.01071(8) 0.09707(11) 0.0247(6) Uani 1 1 d . . .
H2B H 0.3157 0.0190 0.1367 0.030 Uiso 1 1 calc R . .
C3B C 0.35889(17) -0.01276(9) 0.06694(12) 0.0299(7) Uani 1 1 d . . .
H3B H 0.4198 -0.0207 0.0866 0.036 Uiso 1 1 calc R . .
C4B C 0.33364(17) -0.02451(9) 0.00965(12) 0.0298(7) Uani 1 1 d . . .
H4B H 0.3767 -0.0402 -0.0107 0.036 Uiso 1 1 calc R . .
C5B C 0.24414(17) -0.01324(8) -0.01842(12) 0.0281(6) Uani 1 1 d . . .
H5B H 0.2254 -0.0214 -0.0582 0.034 Uiso 1 1 calc R . .
C6B C 0.18243(16) 0.00972(8) 0.01127(11) 0.0230(6) Uani 1 1 d . . .
H6B H 0.1216 0.0174 -0.0086 0.028 Uiso 1 1 calc R . .
C1C C 0.08923(16) 0.08640(8) 0.05803(10) 0.0181(5) Uani 1 1 d . . .
C2C C -0.00670(16) 0.08984(8) 0.03874(10) 0.0220(6) Uani 1 1 d . . .
H2C H -0.0479 0.0675 0.0510 0.026 Uiso 1 1 calc R . .
C3C C -0.04355(18) 0.12529(9) 0.00180(11) 0.0300(7) Uani 1 1 d . . .
H3C H -0.1096 0.1269 -0.0108 0.036 Uiso 1 1 calc R . .
C4C C 0.01396(19) 0.15802(9) -0.01674(11) 0.0329(7) Uani 1 1 d . . .
H4C H -0.0118 0.1827 -0.0412 0.040 Uiso 1 1 calc R . .
C5C C 0.11063(18) 0.15450(9) 0.00075(11) 0.0300(7) Uani 1 1 d . . .
H5C H 0.1515 0.1766 -0.0124 0.036 Uiso 1 1 calc R . .
C6C C 0.14752(17) 0.11888(8) 0.03738(11) 0.0239(6) Uani 1 1 d . . .
H6C H 0.2138 0.1166 0.0486 0.029 Uiso 1 1 calc R . .
O1B O 0.35784(10) -0.00946(5) 0.27586(7) 0.0229(4) Uani 1 1 d . . .
O2B O 0.50367(10) 0.00643(5) 0.32025(7) 0.0244(4) Uani 1 1 d . . .
C3 C 0.44273(17) -0.01951(9) 0.29196(11) 0.0231(6) Uani 1 1 d . . .
C4 C 0.47715(16) -0.06859(8) 0.27639(11) 0.0224(6) Uani 1 1 d . . .
C1D C 0.52551(17) -0.08860(8) 0.33487(12) 0.0262(6) Uani 1 1 d . . .
C2D C 0.47570(18) -0.08908(9) 0.38139(12) 0.0320(7) Uani 1 1 d . . .
H2D H 0.4133 -0.0773 0.3756 0.038 Uiso 1 1 calc R . .
C3D C 0.5129(2) -0.10595(10) 0.43565(13) 0.0421(8) Uani 1 1 d . . .
H3D H 0.4772 -0.1052 0.4667 0.051 Uiso 1 1 calc R . .
C4D C 0.6011(2) -0.12353(13) 0.44397(15) 0.0752(12) Uani 1 1 d . . .
H4D H 0.6265 -0.1366 0.4806 0.090 Uiso 1 1 calc R . .
C5D C 0.6530(3) -0.12249(15) 0.40029(16) 0.0947(16) Uani 1 1 d . . .
H5D H 0.7158 -0.1338 0.4071 0.114 Uiso 1 1 calc R . .
C6D C 0.6158(2) -0.10512(11) 0.34536(14) 0.0580(10) Uani 1 1 d . . .
H6D H 0.6533 -0.1048 0.3152 0.070 Uiso 1 1 calc R . .
C1E C 0.39568(16) -0.10039(8) 0.24909(11) 0.0239(6) Uani 1 1 d . . .
C2E C 0.33694(17) -0.08619(9) 0.19911(12) 0.0296(7) Uani 1 1 d . . .
H2E H 0.3451 -0.0563 0.1837 0.036 Uiso 1 1 calc R . .
C3E C 0.26647(18) -0.11474(10) 0.17110(13) 0.0368(7) Uani 1 1 d . . .
H3E H 0.2262 -0.1043 0.1372 0.044 Uiso 1 1 calc R . .
C4E C 0.2555(2) -0.15853(10) 0.19293(14) 0.0419(8) Uani 1 1 d . . .
H4E H 0.2074 -0.1784 0.1742 0.050 Uiso 1 1 calc R . .
C5E C 0.3143(2) -0.17336(10) 0.24187(14) 0.0430(8) Uani 1 1 d . . .
H5E H 0.3072 -0.2036 0.2566 0.052 Uiso 1 1 calc R . .
C6E C 0.38349(18) -0.14451(9) 0.26958(12) 0.0326(7) Uani 1 1 d . . .
H6E H 0.4236 -0.1552 0.3034 0.039 Uiso 1 1 calc R . .
C1F C 0.54187(16) -0.06383(9) 0.22995(11) 0.0229(6) Uani 1 1 d . . .
C2F C 0.57708(18) -0.10376(10) 0.20716(12) 0.0356(7) Uani 1 1 d . . .
H2F H 0.5634 -0.1331 0.2221 0.043 Uiso 1 1 calc R . .
C3F C 0.63116(19) -0.10126(11) 0.16344(13) 0.0431(8) Uani 1 1 d . . .
H3F H 0.6551 -0.1289 0.1492 0.052 Uiso 1 1 calc R . .
C4F C 0.65119(17) -0.05956(11) 0.14013(12) 0.0374(8) Uani 1 1 d . . .
H4F H 0.6887 -0.0582 0.1099 0.045 Uiso 1 1 calc R . .
C5F C 0.61639(18) -0.01972(10) 0.16100(12) 0.0353(7) Uani 1 1 d . . .
H5F H 0.6293 0.0094 0.1451 0.042 Uiso 1 1 calc R . .
C6F C 0.56212(16) -0.02214(9) 0.20556(11) 0.0276(6) Uani 1 1 d . . .
H6F H 0.5384 0.0056 0.2196 0.033 Uiso 1 1 calc R . .
O1C O 0.61104(10) 0.15993(6) 0.28965(7) 0.0242(4) Uani 1 1 d . A .
O2C O 0.62625(10) 0.09000(6) 0.33132(7) 0.0247(4) Uani 1 1 d . A .
C5 C 0.65425(16) 0.12294(10) 0.30335(11) 0.0228(6) Uani 1 1 d . . .
C6 C 0.75355(15) 0.11927(9) 0.28404(11) 0.0241(6) Uani 1 1 d . A .
C1G C 0.74328(16) 0.12173(8) 0.21754(11) 0.0220(6) Uani 1 1 d . . .
C2G C 0.82310(17) 0.12532(8) 0.19122(12) 0.0275(6) Uani 1 1 d . A .
H2G H 0.8828 0.1283 0.2150 0.033 Uiso 1 1 calc R . .
C3G C 0.81819(19) 0.12470(9) 0.13168(12) 0.0337(7) Uani 1 1 d . . .
H3G H 0.8738 0.1282 0.1148 0.040 Uiso 1 1 calc R A .
C4G C 0.73254(19) 0.11896(9) 0.09650(12) 0.0352(7) Uani 1 1 d . A .
H4G H 0.7289 0.1181 0.0553 0.042 Uiso 1 1 calc R . .
C5G C 0.65267(19) 0.11448(9) 0.12124(12) 0.0355(7) Uani 1 1 d . . .
H5G H 0.5936 0.1102 0.0971 0.043 Uiso 1 1 calc R A .
C6G C 0.65762(17) 0.11616(9) 0.18136(12) 0.0304(7) Uani 1 1 d . A .
H6G H 0.6016 0.1135 0.1980 0.036 Uiso 1 1 calc R . .
C1H C 0.80676(16) 0.16092(10) 0.31514(12) 0.0312(7) Uani 1 1 d . . .
C2H C 0.83182(18) 0.15995(11) 0.37535(13) 0.0478(9) Uani 1 1 d . A .
H2H H 0.8192 0.1331 0.3964 0.057 Uiso 1 1 calc R . .
C3H C 0.8753(2) 0.19794(13) 0.40546(16) 0.0593(10) Uani 1 1 d . . .
H3H H 0.8930 0.1965 0.4466 0.071 Uiso 1 1 calc R A .
C4H C 0.8926(2) 0.23688(13) 0.37619(17) 0.0625(11) Uani 1 1 d . A .
H4H H 0.9219 0.2627 0.3968 0.075 Uiso 1 1 calc R . .
C5H C 0.8679(2) 0.23873(11) 0.31766(16) 0.0541(10) Uani 1 1 d . . .
H5H H 0.8804 0.2660 0.2973 0.065 Uiso 1 1 calc R A .
C6H C 0.82425(18) 0.20109(10) 0.28660(14) 0.0409(8) Uani 1 1 d . A .
H6H H 0.8065 0.2032 0.2455 0.049 Uiso 1 1 calc R . .
C1I C 0.80389(16) 0.07299(9) 0.30018(11) 0.0257(6) Uani 1 1 d . . .
C2I C 0.75544(17) 0.03152(9) 0.28967(12) 0.0331(7) Uani 1 1 d . A .
H2I H 0.6896 0.0322 0.2761 0.040 Uiso 1 1 calc R . .
C3I C 0.80016(19) -0.01052(10) 0.29839(13) 0.0417(8) Uani 1 1 d . . .
H3I H 0.7651 -0.0383 0.2908 0.050 Uiso 1 1 calc R A .
C4I C 0.89531(19) -0.01261(11) 0.31803(13) 0.0453(8) Uani 1 1 d . A .
H4I H 0.9260 -0.0416 0.3252 0.054 Uiso 1 1 calc R . .
C5I C 0.94542(19) 0.02808(11) 0.32722(14) 0.0478(9) Uani 1 1 d . . .
H5I H 1.0115 0.0270 0.3397 0.057 Uiso 1 1 calc R A .
C6I C 0.90050(17) 0.07061(10) 0.31850(12) 0.0360(7) Uani 1 1 d . A .
H6I H 0.9361 0.0983 0.3251 0.043 Uiso 1 1 calc R . .
O1D O 0.31487(10) 0.19335(5) 0.16713(7) 0.0228(4) Uani 1 1 d . A .
O2D O 0.46160(11) 0.20691(6) 0.21138(8) 0.0272(4) Uani 1 1 d . A .
C7 C 0.39707(17) 0.20863(8) 0.16859(12) 0.0216(6) Uani 1 1 d . . .
C8 C 0.41946(16) 0.23039(8) 0.11077(11) 0.0239(6) Uani 1 1 d . A .
C1J C 0.33098(17) 0.25807(8) 0.08384(12) 0.0253(6) Uani 1 1 d . . .
C2J C 0.28997(18) 0.28873(8) 0.11861(13) 0.0326(7) Uani 1 1 d . A .
H2J H 0.3160 0.2916 0.1587 0.039 Uiso 1 1 calc R . .
C3J C 0.21285(19) 0.31495(9) 0.09657(14) 0.0389(8) Uani 1 1 d . . .
H3J H 0.1866 0.3358 0.1212 0.047 Uiso 1 1 calc R A .
C4J C 0.2132(2) 0.28078(10) 0.00392(14) 0.0478(8) Uani 1 1 d . . .
H4J H 0.1866 0.2777 -0.0360 0.057 Uiso 1 1 calc R A .
C5J C 0.1736(2) 0.31102(10) 0.03880(14) 0.0424(8) Uani 1 1 d . A .
H5J H 0.1201 0.3289 0.0233 0.051 Uiso 1 1 calc R . .
C6J C 0.29149(18) 0.25456(9) 0.02642(13) 0.0379(7) Uani 1 1 d . A .
H6J H 0.3180 0.2339 0.0016 0.046 Uiso 1 1 calc R . .
C1K C 0.43808(16) 0.19089(9) 0.06995(11) 0.0253(6) Uani 1 1 d . . .
C2K C 0.49018(17) 0.19921(10) 0.02536(12) 0.0338(7) Uani 1 1 d . A .
H2K H 0.5173 0.2289 0.0221 0.041 Uiso 1 1 calc R . .
C3K C 0.50314(19) 0.16468(10) -0.01453(12) 0.0391(8) Uani 1 1 d . . .
H3K H 0.5389 0.1711 -0.0447 0.047 Uiso 1 1 calc R A .
C4K C 0.46464(18) 0.12147(10) -0.01066(12) 0.0372(8) Uani 1 1 d . A .
H4K H 0.4735 0.0980 -0.0379 0.045 Uiso 1 1 calc R . .
C5K C 0.41300(18) 0.11271(10) 0.03338(13) 0.0359(7) Uani 1 1 d . . .
H5K H 0.3860 0.0830 0.0365 0.043 Uiso 1 1 calc R A .
C6K C 0.40020(16) 0.14699(9) 0.07327(12) 0.0300(7) Uani 1 1 d . A .
H6K H 0.3648 0.1403 0.1035 0.036 Uiso 1 1 calc R . .
C1L C 0.50660(17) 0.26166(10) 0.12461(12) 0.0307(7) Uani 1 1 d . . .
C2L C 0.59324(18) 0.24170(11) 0.14569(13) 0.0411(8) Uani 1 1 d . A .
H2L H 0.5978 0.2090 0.1490 0.049 Uiso 1 1 calc R . .
C3L C 0.6723(2) 0.26821(13) 0.16182(14) 0.0599(11) Uani 1 1 d . . .
H3L H 0.7310 0.2538 0.1753 0.072 Uiso 1 1 calc R A .
C4L C 0.6665(3) 0.31558(14) 0.15846(16) 0.0706(12) Uani 1 1 d . A .
H4L H 0.7206 0.3339 0.1713 0.085 Uiso 1 1 calc R . .
C5L C 0.5829(3) 0.33643(12) 0.13667(17) 0.0668(11) Uani 1 1 d . . .
H5L H 0.5791 0.3692 0.1335 0.080 Uiso 1 1 calc R A .
C6L C 0.5031(2) 0.30913(10) 0.11910(14) 0.0465(9) Uani 1 1 d . A .
H6L H 0.4455 0.3236 0.1031 0.056 Uiso 1 1 calc R . .
O11 O 0.12027(11) 0.20347(6) 0.19594(7) 0.0276(4) Uani 1 1 d D . .
C11 C 0.04479(16) 0.21542(9) 0.22630(12) 0.0348(7) Uani 1 1 d D . .
H11A H 0.0672 0.2365 0.2591 0.042 Uiso 1 1 calc R . .
H11B H 0.0186 0.1873 0.2421 0.042 Uiso 1 1 calc R . .
C21 C -0.03002(17) 0.23921(9) 0.18227(13) 0.0391(8) Uani 1 1 d D . .
H21A H -0.0865 0.2194 0.1728 0.047 Uiso 1 1 calc R . .
H21B H -0.0489 0.2691 0.1977 0.047 Uiso 1 1 calc R . .
C31 C 0.01713(17) 0.24655(9) 0.12902(12) 0.0345(7) Uani 1 1 d D . .
H31A H -0.0288 0.2443 0.0926 0.041 Uiso 1 1 calc R . .
H31B H 0.0488 0.2770 0.1303 0.041 Uiso 1 1 calc R . .
C41 C 0.08768(17) 0.20743(8) 0.13375(11) 0.0287(6) Uani 1 1 d D . .
H41A H 0.0576 0.1784 0.1178 0.034 Uiso 1 1 calc R . .
H41B H 0.1404 0.2149 0.1126 0.034 Uiso 1 1 calc R . .
O12 O 0.17282(11) -0.00998(5) 0.31245(7) 0.0238(4) Uani 1 1 d . . .
C12 C 0.13069(18) -0.04177(8) 0.26737(12) 0.0334(7) Uani 1 1 d . . .
H12A H 0.1676 -0.0425 0.2348 0.040 Uiso 1 1 calc R . .
H12B H 0.0654 -0.0323 0.2519 0.040 Uiso 1 1 calc R . .
C22 C 0.1318(3) -0.08859(10) 0.29647(15) 0.0652(11) Uani 1 1 d . . .
H22A H 0.1868 -0.1070 0.2892 0.078 Uiso 1 1 calc R . .
H22B H 0.0736 -0.1061 0.2821 0.078 Uiso 1 1 calc R . .
C32 C 0.1380(2) -0.07753(10) 0.36059(14) 0.0494(9) Uani 1 1 d . . .
H32A H 0.0749 -0.0720 0.3711 0.059 Uiso 1 1 calc R . .
H32B H 0.1692 -0.1028 0.3851 0.059 Uiso 1 1 calc R . .
C42 C 0.1950(2) -0.03522(9) 0.36688(13) 0.0411(8) Uani 1 1 d . . .
H42A H 0.1797 -0.0163 0.3997 0.049 Uiso 1 1 calc R . .
H42B H 0.2628 -0.0430 0.3746 0.049 Uiso 1 1 calc R . .
O13 O 0.58576(11) 0.05331(7) 0.44441(8) 0.0355(5) Uani 1 1 d . . .
C13 C 0.67632(18) 0.07497(10) 0.46614(13) 0.0400(8) Uani 1 1 d . . .
H13A H 0.6822 0.0813 0.5085 0.048 Uiso 1 1 calc R . .
H13B H 0.6833 0.1044 0.4455 0.048 Uiso 1 1 calc R . .
C23 C 0.74950(19) 0.04037(11) 0.45404(14) 0.0480(9) Uani 1 1 d . . .
H23A H 0.7983 0.0361 0.4887 0.058 Uiso 1 1 calc R . .
H23B H 0.7801 0.0505 0.4209 0.058 Uiso 1 1 calc R . .
C33 C 0.6943(3) -0.00375(12) 0.4394(2) 0.0888(15) Uani 1 1 d . . .
H33A H 0.6881 -0.0108 0.3973 0.107 Uiso 1 1 calc R . .
H33B H 0.7252 -0.0302 0.4619 0.107 Uiso 1 1 calc R . .
C43 C 0.6009(2) 0.00611(11) 0.45648(15) 0.0589(10) Uani 1 1 d . . .
H43A H 0.5512 -0.0129 0.4334 0.071 Uiso 1 1 calc R . .
H43B H 0.6017 -0.0003 0.4984 0.071 Uiso 1 1 calc R . .
O14 O 0.5336(5) 0.2536(4) 0.3244(6) 0.0307(15) Uani 0.70 1 d PD A 1
C14 C 0.6194(3) 0.26417(18) 0.3548(2) 0.0546(15) Uani 0.70 1 d PD A 1
H14A H 0.6663 0.2412 0.3462 0.065 Uiso 0.70 1 calc PR A 1
H14B H 0.6169 0.2631 0.3971 0.065 Uiso 0.70 1 calc PR A 1
C24 C 0.6482(7) 0.3119(3) 0.3382(8) 0.062(3) Uani 0.70 1 d PD A 1
H24A H 0.6689 0.3308 0.3734 0.074 Uiso 0.70 1 calc PR A 1
H24B H 0.7002 0.3101 0.3149 0.074 Uiso 0.70 1 calc PR A 1
C34 C 0.5622(10) 0.3317(3) 0.3031(8) 0.075(3) Uani 0.70 1 d PD A 1
H34A H 0.5392 0.3588 0.3230 0.091 Uiso 0.70 1 calc PR A 1
H34B H 0.5742 0.3412 0.2640 0.091 Uiso 0.70 1 calc PR A 1
C44 C 0.4968(6) 0.2946(4) 0.2992(4) 0.102(4) Uani 0.70 1 d PD A 1
H44A H 0.4430 0.3041 0.3183 0.122 Uiso 0.70 1 calc PR A 1
H44B H 0.4724 0.2888 0.2576 0.122 Uiso 0.70 1 calc PR A 1
O54 O 0.5430(12) 0.2559(9) 0.3161(14) 0.0307(15) Uani 0.30 1 d PD A 2
C54 C 0.6411(8) 0.2588(4) 0.3200(6) 0.0546(15) Uani 0.30 1 d PD A 2
H54A H 0.6618 0.2474 0.2839 0.065 Uiso 0.30 1 calc PR A 2
H54B H 0.6731 0.2407 0.3536 0.065 Uiso 0.30 1 calc PR A 2
C64 C 0.6616(18) 0.3106(7) 0.329(2) 0.062(3) Uani 0.30 1 d PD A 2
H64A H 0.6898 0.3174 0.3694 0.074 Uiso 0.30 1 calc PR A 2
H64B H 0.7045 0.3216 0.3022 0.074 Uiso 0.30 1 calc PR A 2
C74 C 0.566(2) 0.3325(7) 0.314(2) 0.075(3) Uani 0.30 1 d PD A 2
H74A H 0.5367 0.3386 0.3489 0.091 Uiso 0.30 1 calc PR A 2
H74B H 0.5678 0.3615 0.2912 0.091 Uiso 0.30 1 calc PR A 2
C84 C 0.5175(12) 0.2952(7) 0.2779(7) 0.029(4) Uani 0.30 1 d PD A 2
H84A H 0.4486 0.3000 0.2702 0.035 Uiso 0.30 1 calc PR A 2
H84B H 0.5415 0.2918 0.2405 0.035 Uiso 0.30 1 calc PR A 2
O15 O 0.2323(3) 0.22105(11) 0.45830(18) 0.0879(15) Uani 0.768(4) 1 d PD A 3
C15 C 0.2729(6) 0.23347(19) 0.5110(3) 0.127(3) Uani 0.768(4) 1 d PD A 3
H15A H 0.3397 0.2237 0.5173 0.153 Uiso 0.768(4) 1 calc PR A 3
H15B H 0.2412 0.2180 0.5407 0.153 Uiso 0.768(4) 1 calc PR A 3
C25 C 0.2670(4) 0.28482(15) 0.5176(2) 0.0796(19) Uani 0.768(4) 1 d PD A 3
H25A H 0.3273 0.2978 0.5375 0.096 Uiso 0.768(4) 1 calc PR A 3
H25B H 0.2161 0.2935 0.5397 0.096 Uiso 0.768(4) 1 calc PR A 3
C35 C 0.2457(3) 0.30093(12) 0.45516(17) 0.0427(11) Uani 0.768(4) 1 d PD A 3
H35A H 0.3041 0.3036 0.4378 0.051 Uiso 0.768(4) 1 calc PR A 3
H35B H 0.2134 0.3313 0.4524 0.051 Uiso 0.768(4) 1 calc PR A 3
C45 C 0.1799(3) 0.26230(16) 0.4242(2) 0.0669(15) Uani 0.768(4) 1 d PD A 3
H45A H 0.1141 0.2654 0.4313 0.080 Uiso 0.768(4) 1 calc PR A 3
H45B H 0.1816 0.2607 0.3818 0.080 Uiso 0.768(4) 1 calc PR A 3
O55 O 0.1925(7) 0.2151(4) 0.4506(6) 0.074 Uiso 0.232(4) 1 d PD A 4
C55 C 0.2087(10) 0.2240(5) 0.5096(5) 0.050(5) Uiso 0.232(4) 1 d PD A 4
H55A H 0.2332 0.1958 0.5310 0.061 Uiso 0.232(4) 1 calc PR A 4
H55B H 0.1490 0.2327 0.5229 0.061 Uiso 0.232(4) 1 calc PR A 4
C65 C 0.2800(11) 0.2632(6) 0.5226(5) 0.0796(19) Uani 0.23 1 d PD A 4
H65A H 0.3249 0.2579 0.5589 0.096 Uiso 0.232(4) 1 calc PR A 4
H65B H 0.2493 0.2937 0.5243 0.096 Uiso 0.232(4) 1 calc PR A 4
C75 C 0.3261(6) 0.2577(4) 0.4678(5) 0.0427(11) Uani 0.23 1 d PD A 4
H75A H 0.3580 0.2275 0.4657 0.051 Uiso 0.232(4) 1 calc PR A 4
H75B H 0.3686 0.2835 0.4617 0.051 Uiso 0.232(4) 1 calc PR A 4
C85 C 0.2246(8) 0.2605(5) 0.4266(5) 0.0669(15) Uani 0.23 1 d PD A 4
H85A H 0.1867 0.2875 0.4353 0.080 Uiso 0.232(4) 1 calc PR A 4
H85B H 0.2286 0.2591 0.3845 0.080 Uiso 0.232(4) 1 calc PR A 4
O16 O 0.1635(4) 0.1158(3) 0.4733(2) 0.0573(11) Uani 0.70 1 d PD A 5
C16 C 0.1381(4) 0.07146(16) 0.4575(3) 0.0683(17) Uani 0.70 1 d PD A 5
H16A H 0.1919 0.0500 0.4676 0.082 Uiso 0.70 1 calc PR A 5
H16B H 0.1150 0.0694 0.4151 0.082 Uiso 0.70 1 calc PR A 5
C26 C 0.0593(6) 0.0602(2) 0.4927(3) 0.082(3) Uani 0.70 1 d PD A 5
H26A H 0.0203 0.0340 0.4754 0.098 Uiso 0.70 1 calc PR A 5
H26B H 0.0847 0.0530 0.5339 0.098 Uiso 0.70 1 calc PR A 5
C36 C 0.0047(3) 0.10491(18) 0.4873(3) 0.0756(17) Uani 0.70 1 d PD A 5
H36A H -0.0178 0.1124 0.5244 0.091 Uiso 0.70 1 calc PR A 5
H36B H -0.0502 0.1028 0.4559 0.091 Uiso 0.70 1 calc PR A 5
C46 C 0.0736(3) 0.14134(15) 0.4729(3) 0.0767(18) Uani 0.70 1 d PD A 5
H46A H 0.0519 0.1552 0.4341 0.092 Uiso 0.70 1 calc PR A 5
H46B H 0.0812 0.1662 0.5026 0.092 Uiso 0.70 1 calc PR A 5
O56 O 0.1486(11) 0.1129(6) 0.4642(6) 0.0573(11) Uani 0.30 1 d PD A 6
C56 C 0.0831(9) 0.0858(5) 0.4307(4) 0.074(5) Uiso 0.30 1 d PD A 6
H56A H 0.1136 0.0680 0.4024 0.089 Uiso 0.30 1 calc PR A 6
H56B H 0.0337 0.1056 0.4086 0.089 Uiso 0.30 1 calc PR A 6
C66 C 0.0390(16) 0.0528(5) 0.4696(7) 0.082(3) Uani 0.30 1 d PD A 6
H66A H -0.0247 0.0430 0.4511 0.098 Uiso 0.30 1 calc PR A 6
H66B H 0.0787 0.0250 0.4794 0.098 Uiso 0.30 1 calc PR A 6
C76 C 0.0351(8) 0.0822(5) 0.5225(5) 0.0756(17) Uani 0.30 1 d PD A 6
H76A H 0.0387 0.0631 0.5582 0.091 Uiso 0.30 1 calc PR A 6
H76B H -0.0231 0.1010 0.5180 0.091 Uiso 0.30 1 calc PR A 6
C86 C 0.1220(8) 0.1127(4) 0.5244(5) 0.090(4) Uiso 0.30 1 d PD A 6
H86A H 0.1082 0.1445 0.5363 0.107 Uiso 0.30 1 calc PR A 6
H86B H 0.1744 0.1002 0.5530 0.107 Uiso 0.30 1 calc PR A 6
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1D Mn1 O1A 86.99(7) . .
O1D Mn1 O11 88.75(6) . .
O1A Mn1 O11 90.09(7) . .
O1D Mn1 Cl4 90.33(5) . .
O1A Mn1 Cl4 175.03(5) . .
O11 Mn1 Cl4 94.04(5) . .
O1D Mn1 Cl2 175.33(5) . .
O1A Mn1 Cl2 89.19(5) . .
O11 Mn1 Cl2 93.96(5) . .
Cl4 Mn1 Cl2 93.27(3) . .
O1D Mn1 Cl1 89.98(5) . .
O1A Mn1 Cl1 88.85(5) . .
O11 Mn1 Cl1 178.39(5) . .
Cl4 Mn1 Cl1 86.95(3) . .
Cl2 Mn1 Cl1 87.24(3) . .
O1D Mn1 K 134.44(5) . .
O1A Mn1 K 132.22(5) . .
O11 Mn1 K 109.73(5) . .
Cl4 Mn1 K 48.53(2) . .
Cl2 Mn1 K 47.86(2) . .
Cl1 Mn1 K 71.87(3) . .
O2A Mn2 O1B 89.40(7) . .
O2A Mn2 O12 93.72(6) . .
O1B Mn2 O12 85.13(6) . .
O2A Mn2 Cl2 88.56(5) . .
O1B Mn2 Cl2 176.81(5) . .
O12 Mn2 Cl2 97.44(5) . .
O2A Mn2 Cl3 175.28(5) . .
O1B Mn2 Cl3 88.70(5) . .
O12 Mn2 Cl3 90.42(5) . .
Cl2 Mn2 Cl3 93.15(3) . .
O2A Mn2 Cl1 90.08(5) . .
O1B Mn2 Cl1 88.82(5) . .
O12 Mn2 Cl1 172.82(4) . .
Cl2 Mn2 Cl1 88.74(3) . .
Cl3 Mn2 Cl1 85.57(3) . .
O2A Mn2 K 131.90(5) . .
O1B Mn2 K 132.92(5) . .
O12 Mn2 K 109.17(5) . .
Cl2 Mn2 K 47.95(3) . .
Cl3 Mn2 K 48.16(2) . .
Cl1 Mn2 K 72.38(3) . .
O2C Mn3 O2B 89.75(6) . .
O2C Mn3 O13 87.30(7) . .
O2B Mn3 O13 96.28(7) . .
O2C Mn3 Cl3 179.07(5) . .
O2B Mn3 Cl3 90.16(5) . .
O13 Mn3 Cl3 93.63(6) . .
O2C Mn3 Cl5 89.03(5) . .
O2B Mn3 Cl5 176.28(5) . .
O13 Mn3 Cl5 87.16(5) . .
Cl3 Mn3 Cl5 91.01(3) . .
O2C Mn3 Cl1 92.03(5) . .
O2B Mn3 Cl1 89.70(5) . .
O13 Mn3 Cl1 173.97(5) . .
Cl3 Mn3 Cl1 87.05(3) . .
Cl5 Mn3 Cl1 86.83(3) . .
O2D Mn4 O1C 88.21(7) . .
O2D Mn4 O14 89.1(3) . .
O1C Mn4 O14 92.4(2) . .
O2D Mn4 O54 83.8(8) . .
O1C Mn4 O54 88.5(6) . .
O14 Mn4 O54 6.5(11) . .
O2D Mn4 Cl5 176.41(5) . .
O1C Mn4 Cl5 91.28(6) . .
O14 Mn4 Cl5 94.4(3) . .
O54 Mn4 Cl5 99.7(8) . .
O2D Mn4 Cl4 89.86(5) . .
O1C Mn4 Cl4 177.19(5) . .
O14 Mn4 Cl4 89.6(2) . .
O54 Mn4 Cl4 93.3(6) . .
Cl5 Mn4 Cl4 90.51(4) . .
O2D Mn4 Cl1 88.24(5) . .
O1C Mn4 Cl1 90.70(5) . .
O14 Mn4 Cl1 175.8(2) . .
O54 Mn4 Cl1 172.0(8) . .
Cl5 Mn4 Cl1 88.21(3) . .
Cl4 Mn4 Cl1 87.19(3) . .
O15 K O55 13.4(2) . .
O15 K O16 76.15(17) . .
O55 K O16 68.3(3) . .
O15 K O56 78.7(4) . .
O55 K O56 69.7(5) . .
O16 K O56 6.0(4) . .
O15 K Cl2 122.45(11) . .
O55 K Cl2 110.8(3) . .
O16 K Cl2 91.89(11) . .
O56 K Cl2 86.0(3) . .
O15 K Cl3 154.79(10) . .
O55 K Cl3 153.8(3) . .
O16 K Cl3 86.44(17) . .
O56 K Cl3 85.8(4) . .
Cl2 K Cl3 75.54(3) . .
O15 K Cl4 87.83(9) . .
O55 K Cl4 90.5(3) . .
O16 K Cl4 149.36(18) . .
O56 K Cl4 145.5(4) . .
Cl2 K Cl4 74.73(3) . .
Cl3 K Cl4 115.52(3) . .
O15 K Cl5 108.06(10) . .
O55 K Cl5 121.3(2) . .
O16 K Cl5 137.39(16) . .
O56 K Cl5 142.1(4) . .
Cl2 K Cl5 117.14(3) . .
Cl3 K Cl5 72.92(2) . .
Cl4 K Cl5 72.27(3) . .
O15 K C85 21.7(3) . .
O55 K C85 26.0(3) . .
O16 K C85 94.3(3) . .
O56 K C85 95.6(4) . .
Cl2 K C85 110.81(19) . .
Cl3 K C85 173.56(19) . .
Cl4 K C85 66.3(2) . .
Cl5 K C85 102.50(19) . .
O15 K C16 97.62(12) . .
O55 K C16 88.5(3) . .
O16 K C16 21.96(14) . .
O56 K C16 18.9(4) . .
Cl2 K C16 76.38(11) . .
Cl3 K C16 67.78(8) . .
Cl4 K C16 148.66(12) . .
Cl5 K C16 133.27(10) . .
C85 K C16 114.1(2) . .
O15 K C75 28.03(19) . .
O55 K C75 40.9(3) . .
O16 K C75 99.8(2) . .
O56 K C75 103.6(4) . .
Cl2 K C75 136.70(19) . .
Cl3 K C75 146.15(18) . .
Cl4 K C75 74.2(2) . .
Cl5 K C75 80.50(16) . .
C85 K C75 27.45(16) . .
C16 K C75 121.8(2) . .
O15 K C15 18.25(13) . .
O55 K C15 29.2(3) . .
O16 K C15 74.70(18) . .
O56 K C15 78.9(3) . .
Cl2 K C15 140.04(12) . .
Cl3 K C15 138.63(9) . .
Cl4 K C15 97.80(11) . .
Cl5 K C15 96.55(15) . .
C85 K C15 36.2(2) . .
C16 K C15 96.53(16) . .
C75 K C15 25.4(2) . .
Mn4 Cl1 Mn3 83.35(3) . .
Mn4 Cl1 Mn2 140.72(3) . .
Mn3 Cl1 Mn2 84.44(3) . .
Mn4 Cl1 Mn1 83.21(3) . .
Mn3 Cl1 Mn1 140.23(3) . .
Mn2 Cl1 Mn1 82.75(3) . .
Mn2 Cl2 Mn1 90.01(3) . .
Mn2 Cl2 K 93.44(3) . .
Mn1 Cl2 K 93.21(3) . .
Mn3 Cl3 Mn2 91.00(3) . .
Mn3 Cl3 K 96.58(3) . .
Mn2 Cl3 K 92.75(3) . .
Mn1 Cl4 Mn4 90.29(3) . .
Mn1 Cl4 K 93.42(3) . .
Mn4 Cl4 K 94.93(3) . .
Mn4 Cl5 Mn3 88.25(3) . .
Mn4 Cl5 K 94.91(4) . .
Mn3 Cl5 K 93.26(3) . .
C1 O1A Mn1 135.50(16) . .
C1 O2A Mn2 135.93(16) . .
O1A C1 O2A 126.2(2) . .
O1A C1 C2 118.4(2) . .
O2A C1 C2 115.3(2) . .
C1A C2 C1B 112.8(2) . .
C1A C2 C1C 111.40(18) . .
C1B C2 C1C 107.77(19) . .
C1A C2 C1 105.30(19) . .
C1B C2 C1 109.00(18) . .
C1C C2 C1 110.60(19) . .
C6A C1A C2A 117.4(2) . .
C6A C1A C2 123.7(2) . .
C2A C1A C2 118.8(2) . .
C3A C2A C1A 122.1(2) . .
C3A C2A H2A 118.9 . .
C1A C2A H2A 118.9 . .
C2A C3A C4A 119.4(2) . .
C2A C3A H3A 120.3 . .
C4A C3A H3A 120.3 . .
C5A C4A C3A 119.6(2) . .
C5A C4A H4A 120.2 . .
C3A C4A H4A 120.2 . .
C4A C5A C6A 120.9(3) . .
C4A C5A H5A 119.5 . .
C6A C5A H5A 119.5 . .
C1A C6A C5A 120.5(2) . .
C1A C6A H6A 119.8 . .
C5A C6A H6A 119.8 . .
C2B C1B C6B 117.5(2) . .
C2B C1B C2 123.6(2) . .
C6B C1B C2 118.9(2) . .
C1B C2B C3B 120.6(2) . .
C1B C2B H2B 119.7 . .
C3B C2B H2B 119.7 . .
C4B C3B C2B 121.0(2) . .
C4B C3B H3B 119.5 . .
C2B C3B H3B 119.5 . .
C3B C4B C5B 119.0(2) . .
C3B C4B H4B 120.5 . .
C5B C4B H4B 120.5 . .
C6B C5B C4B 120.1(2) . .
C6B C5B H5B 119.9 . .
C4B C5B H5B 119.9 . .
C5B C6B C1B 121.8(2) . .
C5B C6B H6B 119.1 . .
C1B C6B H6B 119.1 . .
C2C C1C C6C 117.6(2) . .
C2C C1C C2 123.2(2) . .
C6C C1C C2 119.2(2) . .
C1C C2C C3C 121.2(2) . .
C1C C2C H2C 119.4 . .
C3C C2C H2C 119.4 . .
C4C C3C C2C 120.9(2) . .
C4C C3C H3C 119.6 . .
C2C C3C H3C 119.6 . .
C3C C4C C5C 118.9(2) . .
C3C C4C H4C 120.5 . .
C5C C4C H4C 120.5 . .
C6C C5C C4C 120.2(2) . .
C6C C5C H5C 119.9 . .
C4C C5C H5C 119.9 . .
C5C C6C C1C 121.2(2) . .
C5C C6C H6C 119.4 . .
C1C C6C H6C 119.4 . .
C3 O1B Mn2 137.80(16) . .
C3 O2B Mn3 134.45(15) . .
O1B C3 O2B 125.7(2) . .
O1B C3 C4 118.0(2) . .
O2B C3 C4 116.2(2) . .
C1F C4 C1D 114.4(2) . .
C1F C4 C1E 105.6(2) . .
C1D C4 C1E 110.3(2) . .
C1F C4 C3 109.3(2) . .
C1D C4 C3 104.6(2) . .
C1E C4 C3 112.77(19) . .
C6D C1D C2D 116.7(3) . .
C6D C1D C4 124.9(3) . .
C2D C1D C4 118.3(2) . .
C3D C2D C1D 122.8(3) . .
C3D C2D H2D 118.6 . .
C1D C2D H2D 118.6 . .
C4D C3D C2D 119.0(3) . .
C4D C3D H3D 120.5 . .
C2D C3D H3D 120.5 . .
C5D C4D C3D 120.1(3) . .
C5D C4D H4D 120.0 . .
C3D C4D H4D 120.0 . .
C4D C5D C6D 121.1(3) . .
C4D C5D H5D 119.5 . .
C6D C5D H5D 119.5 . .
C1D C6D C5D 120.3(3) . .
C1D C6D H6D 119.9 . .
C5D C6D H6D 119.9 . .
C6E C1E C2E 117.9(2) . .
C6E C1E C4 122.5(2) . .
C2E C1E C4 119.4(2) . .
C1E C2E C3E 121.4(2) . .
C1E C2E H2E 119.3 . .
C3E C2E H2E 119.3 . .
C4E C3E C2E 119.3(3) . .
C4E C3E H3E 120.3 . .
C2E C3E H3E 120.3 . .
C5E C4E C3E 119.9(3) . .
C5E C4E H4E 120.1 . .
C3E C4E H4E 120.1 . .
C4E C5E C6E 120.2(3) . .
C4E C5E H5E 119.9 . .
C6E C5E H5E 119.9 . .
C5E C6E C1E 121.3(3) . .
C5E C6E H6E 119.4 . .
C1E C6E H6E 119.4 . .
C6F C1F C2F 116.9(3) . .
C6F C1F C4 123.7(2) . .
C2F C1F C4 119.2(2) . .
C3F C2F C1F 121.2(3) . .
C3F C2F H2F 119.4 . .
C1F C2F H2F 119.4 . .
C4F C3F C2F 121.1(3) . .
C4F C3F H3F 119.4 . .
C2F C3F H3F 119.4 . .
C3F C4F C5F 119.1(3) . .
C3F C4F H4F 120.4 . .
C5F C4F H4F 120.4 . .
C4F C5F C6F 119.9(3) . .
C4F C5F H5F 120.1 . .
C6F C5F H5F 120.1 . .
C1F C6F C5F 121.8(3) . .
C1F C6F H6F 119.1 . .
C5F C6F H6F 119.1 . .
C5 O1C Mn4 134.72(16) . .
C5 O2C Mn3 135.49(16) . .
O1C C5 O2C 126.3(2) . .
O1C C5 C6 115.1(2) . .
O2C C5 C6 118.6(2) . .
C1G C6 C1I 104.7(2) . .
C1G C6 C1H 113.5(2) . .
C1I C6 C1H 112.6(2) . .
C1G C6 C5 109.75(19) . .
C1I C6 C5 113.9(2) . .
C1H C6 C5 102.76(19) . .
C2G C1G C6G 117.4(2) . .
C2G C1G C6 119.5(2) . .
C6G C1G C6 122.8(2) . .
C3G C2G C1G 121.8(2) . .
C3G C2G H2G 119.1 . .
C1G C2G H2G 119.1 . .
C2G C3G C4G 119.9(3) . .
C2G C3G H3G 120.1 . .
C4G C3G H3G 120.1 . .
C5G C4G C3G 119.6(3) . .
C5G C4G H4G 120.2 . .
C3G C4G H4G 120.2 . .
C4G C5G C6G 120.3(3) . .
C4G C5G H5G 119.8 . .
C6G C5G H5G 119.8 . .
C1G C6G C5G 120.9(3) . .
C1G C6G H6G 119.5 . .
C5G C6G H6G 119.5 . .
C6H C1H C2H 117.6(3) . .
C6H C1H C6 123.1(3) . .
C2H C1H C6 119.1(3) . .
C1H C2H C3H 120.9(3) . .
C1H C2H H2H 119.5 . .
C3H C2H H2H 119.5 . .
C4H C3H C2H 120.3(3) . .
C4H C3H H3H 119.9 . .
C2H C3H H3H 119.9 . .
C5H C4H C3H 119.8(3) . .
C5H C4H H4H 120.1 . .
C3H C4H H4H 120.1 . .
C4H C5H C6H 120.9(3) . .
C4H C5H H5H 119.5 . .
C6H C5H H5H 119.5 . .
C1H C6H C5H 120.5(3) . .
C1H C6H H6H 119.7 . .
C5H C6H H6H 119.7 . .
C2I C1I C6I 117.5(2) . .
C2I C1I C6 120.2(2) . .
C6I C1I C6 121.8(2) . .
C3I C2I C1I 121.8(2) . .
C3I C2I H2I 119.1 . .
C1I C2I H2I 119.1 . .
C4I C3I C2I 120.4(3) . .
C4I C3I H3I 119.8 . .
C2I C3I H3I 119.8 . .
C3I C4I C5I 118.9(3) . .
C3I C4I H4I 120.5 . .
C5I C4I H4I 120.5 . .
C4I C5I C6I 120.8(3) . .
C4I C5I H5I 119.6 . .
C6I C5I H5I 119.6 . .
C5I C6I C1I 120.6(3) . .
C5I C6I H6I 119.7 . .
C1I C6I H6I 119.7 . .
C7 O1D Mn1 135.01(17) . .
C7 O2D Mn4 137.35(16) . .
O2D C7 O1D 125.8(2) . .
O2D C7 C8 118.2(2) . .
O1D C7 C8 116.0(2) . .
C1K C8 C1L 110.5(2) . .
C1K C8 C1J 110.3(2) . .
C1L C8 C1J 111.8(2) . .
C1K C8 C7 108.1(2) . .
C1L C8 C7 109.2(2) . .
C1J C8 C7 106.7(2) . .
C6J C1J C2J 117.6(2) . .
C6J C1J C8 122.9(2) . .
C2J C1J C8 119.4(2) . .
C3J C2J C1J 121.8(3) . .
C3J C2J H2J 119.1 . .
C1J C2J H2J 119.1 . .
C2J C3J C5J 120.1(3) . .
C2J C3J H3J 120.0 . .
C5J C3J H3J 120.0 . .
C5J C4J C6J 120.8(3) . .
C5J C4J H4J 119.6 . .
C6J C4J H4J 119.6 . .
C4J C5J C3J 118.9(3) . .
C4J C5J H5J 120.6 . .
C3J C5J H5J 120.6 . .
C1J C6J C4J 120.9(3) . .
C1J C6J H6J 119.5 . .
C4J C6J H6J 119.5 . .
C6K C1K C2K 117.5(2) . .
C6K C1K C8 122.5(2) . .
C2K C1K C8 119.9(2) . .
C1K C2K C3K 121.0(3) . .
C1K C2K H2K 119.5 . .
C3K C2K H2K 119.5 . .
C4K C3K C2K 120.6(3) . .
C4K C3K H3K 119.7 . .
C2K C3K H3K 119.7 . .
C3K C4K C5K 119.0(3) . .
C3K C4K H4K 120.5 . .
C5K C4K H4K 120.5 . .
C4K C5K C6K 120.5(3) . .
C4K C5K H5K 119.8 . .
C6K C5K H5K 119.8 . .
C1K C6K C5K 121.4(3) . .
C1K C6K H6K 119.3 . .
C5K C6K H6K 119.3 . .
C6L C1L C2L 117.6(2) . .
C6L C1L C8 123.3(2) . .
C2L C1L C8 119.1(2) . .
C3L C2L C1L 121.5(3) . .
C3L C2L H2L 119.2 . .
C1L C2L H2L 119.2 . .
C4L C3L C2L 120.0(3) . .
C4L C3L H3L 120.0 . .
C2L C3L H3L 120.0 . .
C5L C4L C3L 120.2(3) . .
C5L C4L H4L 119.9 . .
C3L C4L H4L 119.9 . .
C4L C5L C6L 119.5(3) . .
C4L C5L H5L 120.3 . .
C6L C5L H5L 120.3 . .
C1L C6L C5L 121.2(3) . .
C1L C6L H6L 119.4 . .
C5L C6L H6L 119.4 . .
C11 O11 C41 108.70(17) . .
C11 O11 Mn1 127.82(15) . .
C41 O11 Mn1 119.17(13) . .
O11 C11 C21 106.8(2) . .
O11 C11 H11A 110.4 . .
C21 C11 H11A 110.4 . .
O11 C11 H11B 110.4 . .
C21 C11 H11B 110.4 . .
H11A C11 H11B 108.6 . .
C31 C21 C11 104.5(2) . .
C31 C21 H21A 110.8 . .
C11 C21 H21A 110.8 . .
C31 C21 H21B 110.8 . .
C11 C21 H21B 110.8 . .
H21A C21 H21B 108.9 . .
C41 C31 C21 102.6(2) . .
C41 C31 H31A 111.3 . .
C21 C31 H31A 111.3 . .
C41 C31 H31B 111.3 . .
C21 C31 H31B 111.3 . .
H31A C31 H31B 109.2 . .
O11 C41 C31 103.9(2) . .
O11 C41 H41A 111.0 . .
C31 C41 H41A 111.0 . .
O11 C41 H41B 111.0 . .
C31 C41 H41B 111.0 . .
H41A C41 H41B 109.0 . .
C42 O12 C12 108.65(18) . .
C42 O12 Mn2 122.21(14) . .
C12 O12 Mn2 117.56(15) . .
O12 C12 C22 105.7(2) . .
O12 C12 H12A 110.6 . .
C22 C12 H12A 110.6 . .
O12 C12 H12B 110.6 . .
C22 C12 H12B 110.6 . .
H12A C12 H12B 108.7 . .
C12 C22 C32 104.2(2) . .
C12 C22 H22A 110.9 . .
C32 C22 H22A 110.9 . .
C12 C22 H22B 110.9 . .
C32 C22 H22B 110.9 . .
H22A C22 H22B 108.9 . .
C42 C32 C22 102.7(3) . .
C42 C32 H32A 111.2 . .
C22 C32 H32A 111.2 . .
C42 C32 H32B 111.2 . .
C22 C32 H32B 111.2 . .
H32A C32 H32B 109.1 . .
O12 C42 C32 106.8(2) . .
O12 C42 H42A 110.4 . .
C32 C42 H42A 110.4 . .
O12 C42 H42B 110.4 . .
C32 C42 H42B 110.4 . .
H42A C42 H42B 108.6 . .
C43 O13 C13 104.20(19) . .
C43 O13 Mn3 117.99(17) . .
C13 O13 Mn3 122.60(16) . .
O13 C13 C23 105.2(2) . .
O13 C13 H13A 110.7 . .
C23 C13 H13A 110.7 . .
O13 C13 H13B 110.7 . .
C23 C13 H13B 110.7 . .
H13A C13 H13B 108.8 . .
C13 C23 C33 104.1(2) . .
C13 C23 H23A 110.9 . .
C33 C23 H23A 110.9 . .
C13 C23 H23B 110.9 . .
C33 C23 H23B 110.9 . .
H23A C23 H23B 109.0 . .
C43 C33 C23 104.1(3) . .
C43 C33 H33A 110.9 . .
C23 C33 H33A 110.9 . .
C43 C33 H33B 110.9 . .
C23 C33 H33B 110.9 . .
H33A C33 H33B 109.0 . .
O13 C43 C33 104.6(3) . .
O13 C43 H43A 110.8 . .
C33 C43 H43A 110.8 . .
O13 C43 H43B 110.8 . .
C33 C43 H43B 110.8 . .
H43A C43 H43B 108.9 . .
C14 O14 C44 106.3(7) . .
C14 O14 Mn4 128.2(6) . .
C44 O14 Mn4 123.6(7) . .
O14 C14 C24 109.8(6) . .
O14 C14 H14A 109.7 . .
C24 C14 H14A 109.7 . .
O14 C14 H14B 109.7 . .
C24 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C34 C24 C14 104.7(6) . .
C34 C24 H24A 110.8 . .
C14 C24 H24A 110.8 . .
C34 C24 H24B 110.8 . .
C14 C24 H24B 110.8 . .
H24A C24 H24B 108.9 . .
C44 C34 C24 103.3(7) . .
C44 C34 H34A 111.1 . .
C24 C34 H34A 111.1 . .
C44 C34 H34B 111.1 . .
C24 C34 H34B 111.1 . .
H34A C34 H34B 109.1 . .
O14 C44 C34 114.4(7) . .
O14 C44 H44A 108.7 . .
C34 C44 H44A 108.7 . .
O14 C44 H44B 108.7 . .
C34 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
C54 O54 C84 98.5(13) . .
C54 O54 Mn4 117.2(17) . .
C84 O54 Mn4 122.5(17) . .
O54 C54 C64 103.8(14) . .
O54 C54 H54A 111.0 . .
C64 C54 H54A 111.0 . .
O54 C54 H54B 111.0 . .
C64 C54 H54B 111.0 . .
H54A C54 H54B 109.0 . .
C74 C64 C54 103.3(12) . .
C74 C64 H64A 111.1 . .
C54 C64 H64A 111.1 . .
C74 C64 H64B 111.1 . .
C54 C64 H64B 111.1 . .
H64A C64 H64B 109.1 . .
C84 C74 C64 99.0(17) . .
C84 C74 H74A 112.0 . .
C64 C74 H74A 112.0 . .
C84 C74 H74B 112.0 . .
C64 C74 H74B 112.0 . .
H74A C74 H74B 109.7 . .
O54 C84 C74 100.2(16) . .
O54 C84 H84A 111.7 . .
C74 C84 H84A 111.7 . .
O54 C84 H84B 111.7 . .
C74 C84 H84B 111.7 . .
H84A C84 H84B 109.5 . .
C15 O15 C45 111.8(3) . .
C15 O15 K 124.6(4) . .
C45 O15 K 120.2(3) . .
O15 C15 C25 109.9(4) . .
O15 C15 H15A 109.7 . .
C25 C15 H15A 109.7 . .
O15 C15 H15B 109.7 . .
C25 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C15 C25 C35 102.3(4) . .
C15 C25 H25A 111.3 . .
C35 C25 H25A 111.3 . .
C15 C25 H25B 111.3 . .
C35 C25 H25B 111.3 . .
H25A C25 H25B 109.2 . .
C25 C35 C45 103.8(3) . .
C25 C35 H35A 111.0 . .
C45 C35 H35A 111.0 . .
C25 C35 H35B 111.0 . .
C45 C35 H35B 111.0 . .
H35A C35 H35B 109.0 . .
O15 C45 C35 95.9(3) . .
O15 C45 H45A 112.6 . .
C35 C45 H45A 112.6 . .
O15 C45 H45B 112.6 . .
C35 C45 H45B 112.6 . .
H45A C45 H45B 110.1 . .
C55 O55 C85 100.9(7) . .
C55 O55 K 122.6(10) . .
C85 O55 K 105.9(8) . .
O55 C55 C65 109.7(7) . .
O55 C55 H55A 109.7 . .
C65 C55 H55A 109.7 . .
O55 C55 H55B 109.7 . .
C65 C55 H55B 109.7 . .
H55A C55 H55B 108.2 . .
C55 C65 C75 97.1(7) . .
C55 C65 H65A 112.3 . .
C75 C65 H65A 112.3 . .
C55 C65 H65B 112.3 . .
C75 C65 H65B 112.3 . .
H65A C65 H65B 109.9 . .
C65 C75 C85 91.0(7) . .
C65 C75 H75A 113.5 . .
C85 C75 H75A 113.5 . .
C65 C75 H75B 113.5 . .
C85 C75 H75B 113.5 . .
H75A C75 H75B 110.8 . .
O55 C85 C75 92.2(7) . .
O55 C85 K 48.1(6) . .
C75 C85 K 80.5(7) . .
O55 C85 H85A 113.3 . .
C75 C85 H85A 113.3 . .
O55 C85 H85B 113.3 . .
C75 C85 H85B 113.3 . .
H85A C85 H85B 110.6 . .
C16 O16 C46 105.5(4) . .
C16 O16 K 110.6(3) . .
C46 O16 K 115.5(4) . .
O16 C16 C26 104.2(4) . .
O16 C16 K 47.4(2) . .
C26 C16 K 150.3(3) . .
O16 C16 H16A 110.9 . .
C26 C16 H16A 110.9 . .
O16 C16 H16B 110.9 . .
C26 C16 H16B 110.9 . .
H16A C16 H16B 108.9 . .
C36 C26 C16 101.1(4) . .
C36 C26 H26A 111.6 . .
C16 C26 H26A 111.6 . .
C36 C26 H26B 111.6 . .
C16 C26 H26B 111.6 . .
H26A C26 H26B 109.4 . .
C26 C36 C46 105.2(4) . .
C26 C36 H36A 110.7 . .
C46 C36 H36A 110.7 . .
C26 C36 H36B 110.7 . .
C46 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
O16 C46 C36 104.6(4) . .
O16 C46 H46A 110.8 . .
C36 C46 H46A 110.8 . .
O16 C46 H46B 110.8 . .
C36 C46 H46B 110.8 . .
H46A C46 H46B 108.9 . .
C56 O56 C86 105.8(6) . .
C56 O56 K 113.5(7) . .
C86 O56 K 140.7(7) . .
O56 C56 C66 109.6(8) . .
O56 C56 H56A 109.8 . .
C66 C56 H56A 109.8 . .
O56 C56 H56B 109.8 . .
C66 C56 H56B 109.8 . .
H56A C56 H56B 108.2 . .
C76 C66 C56 101.7(7) . .
C76 C66 H66A 111.4 . .
C56 C66 H66A 111.4 . .
C76 C66 H66B 111.4 . .
C56 C66 H66B 111.4 . .
H66A C66 H66B 109.3 . .
C66 C76 C86 102.4(7) . .
C66 C76 H76A 111.3 . .
C86 C76 H76A 111.3 . .
C66 C76 H76B 111.3 . .
C86 C76 H76B 111.3 . .
H76A C76 H76B 109.2 . .
O56 C86 C76 107.6(6) . .
O56 C86 H86A 110.2 . .
C76 C86 H86A 110.2 . .
O56 C86 H86B 110.2 . .
C76 C86 H86B 110.2 . .
H86A C86 H86B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1D 2.0912(17) .
Mn1 O1A 2.0940(17) .
Mn1 O11 2.1881(16) .
Mn1 Cl4 2.5105(9) .
Mn1 Cl2 2.5590(9) .
Mn1 Cl1 2.7510(9) .
Mn1 K 4.0663(13) .
Mn2 O2A 2.0864(18) .
Mn2 O1B 2.0988(16) .
Mn2 O12 2.2146(16) .
Mn2 Cl2 2.5377(8) .
Mn2 Cl3 2.5628(11) .
Mn2 Cl1 2.7016(8) .
Mn2 K 4.0599(11) .
Mn3 O2C 2.0908(17) .
Mn3 O2B 2.1292(17) .
Mn3 O13 2.2154(19) .
Mn3 Cl3 2.5091(10) .
Mn3 Cl5 2.5920(10) .
Mn3 Cl1 2.6821(11) .
Mn4 O2D 2.0946(18) .
Mn4 O1C 2.1046(17) .
Mn4 O14 2.164(11) .
Mn4 O54 2.24(2) .
Mn4 Cl5 2.5275(10) .
Mn4 Cl4 2.5758(9) .
Mn4 Cl1 2.6791(9) .
K O15 2.550(3) .
K O55 2.582(8) .
K O16 2.692(4) .
K O56 2.741(7) .
K Cl2 3.0202(13) .
K Cl3 3.0282(12) .
K Cl4 3.0526(11) .
K Cl5 3.0945(12) .
K C85 3.338(16) .
K C16 3.421(5) .
K C75 3.460(12) .
K C15 3.474(6) .
O1A C1 1.248(3) .
O2A C1 1.260(3) .
C1 C2 1.562(3) .
C2 C1A 1.530(3) .
C2 C1B 1.546(3) .
C2 C1C 1.548(3) .
C1A C6A 1.384(3) .
C1A C2A 1.396(3) .
C2A C3A 1.377(3) .
C2A H2A 0.9500 .
C3A C4A 1.380(3) .
C3A H3A 0.9500 .
C4A C5A 1.370(4) .
C4A H4A 0.9500 .
C5A C6A 1.392(3) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.387(3) .
C1B C6B 1.390(3) .
C2B C3B 1.398(3) .
C2B H2B 0.9500 .
C3B C4B 1.366(3) .
C3B H3B 0.9500 .
C4B C5B 1.388(3) .
C4B H4B 0.9500 .
C5B C6B 1.377(3) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C2C 1.386(3) .
C1C C6C 1.393(3) .
C2C C3C 1.387(3) .
C2C H2C 0.9500 .
C3C C4C 1.370(3) .
C3C H3C 0.9500 .
C4C C5C 1.390(3) .
C4C H4C 0.9500 .
C5C C6C 1.387(3) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O1B C3 1.254(3) .
O2B C3 1.258(3) .
C3 C4 1.563(3) .
C4 C1F 1.538(3) .
C4 C1D 1.538(3) .
C4 C1E 1.545(3) .
C1D C6D 1.370(3) .
C1D C2D 1.387(4) .
C2D C3D 1.378(4) .
C2D H2D 0.9500 .
C3D C4D 1.352(4) .
C3D H3D 0.9500 .
C4D C5D 1.351(5) .
C4D H4D 0.9500 .
C5D C6D 1.397(4) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C6E 1.382(3) .
C1E C2E 1.386(3) .
C2E C3E 1.387(3) .
C2E H2E 0.9500 .
C3E C4E 1.382(4) .
C3E H3E 0.9500 .
C4E C5E 1.374(4) .
C4E H4E 0.9500 .
C5E C6E 1.378(3) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.382(3) .
C1F C2F 1.397(3) .
C2F C3F 1.375(4) .
C2F H2F 0.9500 .
C3F C4F 1.370(4) .
C3F H3F 0.9500 .
C4F C5F 1.374(4) .
C4F H4F 0.9500 .
C5F C6F 1.393(4) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1C C5 1.252(3) .
O2C C5 1.254(3) .
C5 C6 1.567(3) .
C6 C1G 1.530(3) .
C6 C1I 1.539(3) .
C6 C1H 1.544(3) .
C1G C2G 1.387(3) .
C1G C6G 1.388(3) .
C2G C3G 1.374(4) .
C2G H2G 0.9500 .
C3G C4G 1.377(3) .
C3G H3G 0.9500 .
C4G C5G 1.369(4) .
C4G H4G 0.9500 .
C5G C6G 1.388(4) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C1H C6H 1.379(4) .
C1H C2H 1.389(4) .
C2H C3H 1.396(4) .
C2H H2H 0.9500 .
C3H C4H 1.358(5) .
C3H H3H 0.9500 .
C4H C5H 1.351(4) .
C4H H4H 0.9500 .
C5H C6H 1.398(4) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C1I C2I 1.389(3) .
C1I C6I 1.390(3) .
C2I C3I 1.375(3) .
C2I H2I 0.9500 .
C3I C4I 1.375(4) .
C3I H3I 0.9500 .
C4I C5I 1.378(4) .
C4I H4I 0.9500 .
C5I C6I 1.389(4) .
C5I H5I 0.9500 .
C6I H6I 0.9500 .
O1D C7 1.258(3) .
O2D C7 1.250(3) .
C7 C8 1.562(3) .
C8 C1K 1.534(3) .
C8 C1L 1.538(3) .
C8 C1J 1.550(3) .
C1J C6J 1.369(4) .
C1J C2J 1.391(3) .
C2J C3J 1.374(3) .
C2J H2J 0.9500 .
C3J C5J 1.376(4) .
C3J H3J 0.9500 .
C4J C5J 1.374(4) .
C4J C6J 1.390(3) .
C4J H4J 0.9500 .
C5J H5J 0.9500 .
C6J H6J 0.9500 .
C1K C6K 1.388(3) .
C1K C2K 1.391(4) .
C2K C3K 1.394(4) .
C2K H2K 0.9500 .
C3K C4K 1.375(4) .
C3K H3K 0.9500 .
C4K C5K 1.379(4) .
C4K H4K 0.9500 .
C5K C6K 1.388(3) .
C5K H5K 0.9500 .
C6K H6K 0.9500 .
C1L C6L 1.378(4) .
C1L C2L 1.391(3) .
C2L C3L 1.374(4) .
C2L H2L 0.9500 .
C3L C4L 1.373(4) .
C3L H3L 0.9500 .
C4L C5L 1.369(4) .
C4L H4L 0.9500 .
C5L C6L 1.401(4) .
C5L H5L 0.9500 .
C6L H6L 0.9500 .
O11 C11 1.427(3) .
O11 C41 1.451(3) .
C11 C21 1.527(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C21 C31 1.516(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C31 C41 1.512(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O12 C42 1.451(3) .
O12 C12 1.452(3) .
C12 C22 1.512(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C22 C32 1.512(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C32 C42 1.467(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O13 C43 1.403(3) .
O13 C13 1.462(3) .
C13 C23 1.510(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C23 C33 1.512(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C33 C43 1.487(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
O14 C14 1.356(8) .
O14 C44 1.391(7) .
C14 C24 1.507(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C24 C34 1.486(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C34 C44 1.419(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O54 C54 1.402(14) .
O54 C84 1.452(14) .
C54 C64 1.533(15) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C64 C74 1.506(15) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C74 C84 1.467(16) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
O15 C15 1.321(5) .
O15 C45 1.558(5) .
C15 C25 1.496(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C25 C35 1.509(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C35 C45 1.564(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
O55 C55 1.378(8) .
O55 C85 1.524(8) .
C55 C65 1.527(8) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C65 C75 1.533(8) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C75 C85 1.617(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
O16 C16 1.367(6) .
O16 C46 1.488(7) .
C16 C26 1.532(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C26 C36 1.508(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C36 C46 1.519(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O56 C56 1.371(8) .
O56 C86 1.508(8) .
C56 C66 1.521(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C66 C76 1.502(8) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C76 C86 1.524(8) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
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
O1A C1 C2 C1A -132.1(2) . . . .
O2A C1 C2 C1A 48.0(2) . . . .
O1A C1 C2 C1B 106.7(2) . . . .
O2A C1 C2 C1B -73.2(2) . . . .
O1A C1 C2 C1C -11.6(3) . . . .
O2A C1 C2 C1C 168.47(19) . . . .
C1B C2 C1A C6A -10.5(3) . . . .
C1C C2 C1A C6A 110.8(2) . . . .
C1 C2 C1A C6A -129.3(2) . . . .
C1B C2 C1A C2A 170.8(2) . . . .
C1C C2 C1A C2A -67.9(3) . . . .
C1 C2 C1A C2A 52.1(3) . . . .
C6A C1A C2A C3A -1.1(4) . . . .
C2 C1A C2A C3A 177.6(2) . . . .
C1A C2A C3A C4A 1.1(4) . . . .
C2A C3A C4A C5A -0.5(4) . . . .
C3A C4A C5A C6A -0.1(4) . . . .
C2A C1A C6A C5A 0.5(3) . . . .
C2 C1A C6A C5A -178.2(2) . . . .
C4A C5A C6A C1A 0.1(4) . . . .
C1A C2 C1B C2B -102.3(3) . . . .
C1C C2 C1B C2B 134.3(2) . . . .
C1 C2 C1B C2B 14.2(3) . . . .
C1A C2 C1B C6B 78.6(3) . . . .
C1C C2 C1B C6B -44.8(3) . . . .
C1 C2 C1B C6B -164.9(2) . . . .
C6B C1B C2B C3B -0.9(4) . . . .
C2 C1B C2B C3B -180.0(2) . . . .
C1B C2B C3B C4B 0.9(4) . . . .
C2B C3B C4B C5B -0.7(4) . . . .
C3B C4B C5B C6B 0.4(4) . . . .
C4B C5B C6B C1B -0.4(4) . . . .
C2B C1B C6B C5B 0.6(4) . . . .
C2 C1B C6B C5B 179.8(2) . . . .
C1A C2 C1C C2C -1.3(3) . . . .
C1B C2 C1C C2C 122.9(2) . . . .
C1 C2 C1C C2C -118.1(2) . . . .
C1A C2 C1C C6C -180.0(2) . . . .
C1B C2 C1C C6C -55.8(3) . . . .
C1 C2 C1C C6C 63.3(3) . . . .
C6C C1C C2C C3C -2.2(4) . . . .
C2 C1C C2C C3C 179.1(2) . . . .
C1C C2C C3C C4C 0.0(4) . . . .
C2C C3C C4C C5C 1.8(4) . . . .
C3C C4C C5C C6C -1.3(4) . . . .
C4C C5C C6C C1C -0.9(4) . . . .
C2C C1C C6C C5C 2.6(4) . . . .
C2 C1C C6C C5C -178.7(2) . . . .
O1B C3 C4 C1F 109.9(2) . . . .
O2B C3 C4 C1F -70.6(3) . . . .
O1B C3 C4 C1D -127.2(2) . . . .
O2B C3 C4 C1D 52.4(3) . . . .
O1B C3 C4 C1E -7.2(3) . . . .
O2B C3 C4 C1E 172.3(2) . . . .
C1F C4 C1D C6D -5.6(4) . . . .
C1E C4 C1D C6D 113.3(3) . . . .
C3 C4 C1D C6D -125.2(3) . . . .
C1F C4 C1D C2D 172.6(2) . . . .
C1E C4 C1D C2D -68.5(3) . . . .
C3 C4 C1D C2D 53.1(3) . . . .
C6D C1D C2D C3D -1.2(4) . . . .
C4 C1D C2D C3D -179.5(2) . . . .
C1D C2D C3D C4D -1.2(5) . . . .
C2D C3D C4D C5D 3.0(6) . . . .
C3D C4D C5D C6D -2.6(7) . . . .
C2D C1D C6D C5D 1.6(5) . . . .
C4 C1D C6D C5D 179.9(3) . . . .
C4D C5D C6D C1D 0.2(7) . . . .
C1F C4 C1E C6E 111.9(3) . . . .
C1D C4 C1E C6E -12.3(3) . . . .
C3 C4 C1E C6E -128.8(2) . . . .
C1F C4 C1E C2E -62.3(3) . . . .
C1D C4 C1E C2E 173.5(2) . . . .
C3 C4 C1E C2E 56.9(3) . . . .
C6E C1E C2E C3E 1.6(4) . . . .
C4 C1E C2E C3E 176.1(2) . . . .
C1E C2E C3E C4E -1.0(4) . . . .
C2E C3E C4E C5E -0.1(4) . . . .
C3E C4E C5E C6E 0.7(5) . . . .
C4E C5E C6E C1E -0.1(4) . . . .
C2E C1E C6E C5E -1.0(4) . . . .
C4 C1E C6E C5E -175.3(3) . . . .
C1D C4 C1F C6F -118.8(3) . . . .
C1E C4 C1F C6F 119.6(2) . . . .
C3 C4 C1F C6F -1.9(3) . . . .
C1D C4 C1F C2F 66.4(3) . . . .
C1E C4 C1F C2F -55.1(3) . . . .
C3 C4 C1F C2F -176.7(2) . . . .
C6F C1F C2F C3F 1.5(4) . . . .
C4 C1F C2F C3F 176.6(2) . . . .
C1F C2F C3F C4F -1.0(4) . . . .
C2F C3F C4F C5F 0.0(4) . . . .
C3F C4F C5F C6F 0.5(4) . . . .
C2F C1F C6F C5F -1.1(4) . . . .
C4 C1F C6F C5F -175.9(2) . . . .
C4F C5F C6F C1F 0.1(4) . . . .
O1C C5 C6 C1G -61.7(3) . . . .
O2C C5 C6 C1G 119.6(2) . . . .
O1C C5 C6 C1I -178.6(2) . . . .
O2C C5 C6 C1I 2.7(3) . . . .
O1C C5 C6 C1H 59.3(3) . . . .
O2C C5 C6 C1H -119.4(2) . . . .
C1I C6 C1G C2G -65.9(3) . . . .
C1H C6 C1G C2G 57.2(3) . . . .
C5 C6 C1G C2G 171.5(2) . . . .
C1I C6 C1G C6G 107.8(3) . . . .
C1H C6 C1G C6G -129.1(2) . . . .
C5 C6 C1G C6G -14.8(3) . . . .
C6G C1G C2G C3G 1.7(4) . . . .
C6 C1G C2G C3G 175.8(2) . . . .
C1G C2G C3G C4G -2.0(4) . . . .
C2G C3G C4G C5G 0.8(4) . . . .
C3G C4G C5G C6G 0.6(4) . . . .
C2G C1G C6G C5G -0.3(4) . . . .
C6 C1G C6G C5G -174.1(2) . . . .
C4G C5G C6G C1G -0.9(4) . . . .
C1G C6 C1H C6H 14.0(3) . . . .
C1I C6 C1H C6H 132.7(3) . . . .
C5 C6 C1H C6H -104.4(3) . . . .
C1G C6 C1H C2H -171.5(2) . . . .
C1I C6 C1H C2H -52.8(3) . . . .
C5 C6 C1H C2H 70.1(3) . . . .
C6H C1H C2H C3H -1.6(4) . . . .
C6 C1H C2H C3H -176.4(2) . . . .
C1H C2H C3H C4H 1.0(5) . . . .
C2H C3H C4H C5H -0.3(5) . . . .
C3H C4H C5H C6H 0.3(5) . . . .
C2H C1H C6H C5H 1.6(4) . . . .
C6 C1H C6H C5H 176.2(2) . . . .
C4H C5H C6H C1H -1.0(4) . . . .
C1G C6 C1I C2I -74.0(3) . . . .
C1H C6 C1I C2I 162.3(2) . . . .
C5 C6 C1I C2I 45.9(3) . . . .
C1G C6 C1I C6I 97.8(3) . . . .
C1H C6 C1I C6I -25.9(3) . . . .
C5 C6 C1I C6I -142.4(2) . . . .
C6I C1I C2I C3I 1.7(4) . . . .
C6 C1I C2I C3I 173.8(3) . . . .
C1I C2I C3I C4I 0.0(4) . . . .
C2I C3I C4I C5I -1.8(5) . . . .
C3I C4I C5I C6I 1.9(5) . . . .
C4I C5I C6I C1I -0.1(5) . . . .
C2I C1I C6I C5I -1.6(4) . . . .
C6 C1I C6I C5I -173.6(3) . . . .
O2D C7 C8 C1K 99.3(2) . . . .
O1D C7 C8 C1K -79.2(2) . . . .
O2D C7 C8 C1L -21.0(3) . . . .
O1D C7 C8 C1L 160.5(2) . . . .
O2D C7 C8 C1J -142.1(2) . . . .
O1D C7 C8 C1J 39.4(3) . . . .
C1K C8 C1J C6J -15.1(3) . . . .
C1L C8 C1J C6J 108.3(3) . . . .
C7 C8 C1J C6J -132.4(3) . . . .
C1K C8 C1J C2J 166.2(2) . . . .
C1L C8 C1J C2J -70.3(3) . . . .
C7 C8 C1J C2J 49.0(3) . . . .
C6J C1J C2J C3J -0.3(4) . . . .
C8 C1J C2J C3J 178.4(2) . . . .
C1J C2J C3J C5J 0.5(4) . . . .
C6J C4J C5J C3J -0.1(5) . . . .
C2J C3J C5J C4J -0.3(4) . . . .
C2J C1J C6J C4J 0.0(4) . . . .
C8 C1J C6J C4J -178.7(2) . . . .
C5J C4J C6J C1J 0.3(4) . . . .
C1L C8 C1K C6K 145.6(2) . . . .
C1J C8 C1K C6K -90.2(3) . . . .
C7 C8 C1K C6K 26.1(3) . . . .
C1L C8 C1K C2K -38.3(3) . . . .
C1J C8 C1K C2K 85.9(3) . . . .
C7 C8 C1K C2K -157.7(2) . . . .
C6K C1K C2K C3K 0.4(4) . . . .
C8 C1K C2K C3K -176.0(2) . . . .
C1K C2K C3K C4K -0.1(4) . . . .
C2K C3K C4K C5K -0.1(4) . . . .
C3K C4K C5K C6K -0.1(4) . . . .
C2K C1K C6K C5K -0.5(4) . . . .
C8 C1K C6K C5K 175.7(2) . . . .
C4K C5K C6K C1K 0.4(4) . . . .
C1K C8 C1L C6L 129.5(3) . . . .
C1J C8 C1L C6L 6.2(4) . . . .
C7 C8 C1L C6L -111.6(3) . . . .
C1K C8 C1L C2L -52.8(3) . . . .
C1J C8 C1L C2L -176.1(2) . . . .
C7 C8 C1L C2L 66.1(3) . . . .
C6L C1L C2L C3L 1.5(4) . . . .
C8 C1L C2L C3L -176.3(3) . . . .
C1L C2L C3L C4L 1.4(5) . . . .
C2L C3L C4L C5L -2.8(6) . . . .
C3L C4L C5L C6L 1.4(6) . . . .
C2L C1L C6L C5L -2.9(5) . . . .
C8 C1L C6L C5L 174.8(3) . . . .
C4L C5L C6L C1L 1.5(5) . . . .
C41 O11 C11 C21 -14.4(3) . . . .
O11 C11 C21 C31 -9.3(3) . . . .
C11 C21 C31 C41 28.0(3) . . . .
C11 O11 C41 C31 32.4(2) . . . .
C21 C31 C41 O11 -36.8(3) . . . .
C42 O12 C12 C22 -2.3(3) . . . .
O12 C12 C22 C32 22.2(3) . . . .
C12 C22 C32 C42 -33.4(3) . . . .
C12 O12 C42 C32 -19.4(3) . . . .
C22 C32 C42 O12 32.6(3) . . . .
C43 O13 C13 C23 35.5(3) . . . .
O13 C13 C23 C33 -13.5(3) . . . .
C13 C23 C33 C43 -11.7(4) . . . .
C13 O13 C43 C33 -43.4(3) . . . .
C23 C33 C43 O13 34.1(4) . . . .
C44 O14 C14 C24 -12.6(13) . . . .
O14 C14 C24 C34 10.5(15) . . . .
C14 C24 C34 C44 -3.8(15) . . . .
C14 O14 C44 C34 10.6(14) . . . .
C24 C34 C44 O14 -3.8(16) . . . .
C84 O54 C54 C64 44(3) . . . .
O54 C54 C64 C74 -13(4) . . . .
C54 C64 C74 C84 -22(4) . . . .
C54 O54 C84 C74 -60(2) . . . .
C64 C74 C84 O54 50(3) . . . .
C45 O15 C15 C25 -8.1(8) . . . .
O15 C15 C25 C35 -17.9(8) . . . .
C15 C25 C35 C45 36.1(6) . . . .
C15 O15 C45 C35 29.2(5) . . . .
C25 C35 C45 O15 -38.2(4) . . . .
C85 O55 C55 C65 -20.8(14) . . . .
O55 C55 C65 C75 -23.1(15) . . . .
C55 C65 C75 C85 53.0(11) . . . .
C55 O55 C85 C75 53.6(10) . . . .
C65 C75 C85 O55 -65.8(9) . . . .
C46 O16 C16 C26 -44.0(7) . . . .
O16 C16 C26 C36 41.3(7) . . . .
C16 C26 C36 C46 -21.9(7) . . . .
C16 O16 C46 C36 29.1(6) . . . .
C26 C36 C46 O16 -2.2(7) . . . .
C86 O56 C56 C66 -23(2) . . . .
O56 C56 C66 C76 36.0(19) . . . .
C56 C66 C76 C86 -32.5(17) . . . .
C56 O56 C86 C76 1(2) . . . .
C66 C76 C86 O56 21.1(18) . . . .
