#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544012.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_1544012
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         '(C100 H102 Cl5 Li Mn4 O13), 0.75(C4 H8 O)'
_chemical_formula_sum            'C103 H106 Cl5 Li Mn4 O13.75'
_chemical_formula_weight         1967.83
_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                 99.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.507(4)
_cell_length_b                   28.547(8)
_cell_length_c                   23.052(7)
_cell_measurement_reflns_used    38983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     9410(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 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       ω
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84429
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.10
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         24410
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                17447
_reflns_number_total             24410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-458-464-5.txt
_cod_data_source_block           5
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544012
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 0.246271(19) 0.166857(10) 0.221533(13) 0.02009(7) Uani 1 1 d . . .
Mn2 Mn 0.268716(19) 0.051499(10) 0.286352(13) 0.02106(7) Uani 1 1 d . . .
Mn3 Mn 0.50606(2) 0.078812(11) 0.355878(14) 0.02481(7) Uani 1 1 d . A .
Mn4 Mn 0.485311(19) 0.192873(11) 0.291148(14) 0.02359(7) Uani 1 1 d . A .
Li Li 0.3189(3) 0.15283(14) 0.37239(17) 0.0347(9) Uani 1 1 d . . .
Cl1 Cl 0.40161(3) 0.109961(17) 0.25595(2) 0.02303(10) Uani 1 1 d . . .
Cl2 Cl 0.17385(3) 0.124174(17) 0.30044(2) 0.02431(10) Uani 1 1 d . C .
Cl3 Cl 0.35166(3) 0.066519(18) 0.39198(2) 0.02601(10) Uani 1 1 d . A .
Cl4 Cl 0.32038(3) 0.220773(16) 0.30212(2) 0.02261(10) Uani 1 1 d . A .
Cl5 Cl 0.49634(3) 0.162954(17) 0.39501(2) 0.02495(10) Uani 1 1 d . A .
O1A O 0.19441(9) 0.11765(5) 0.15750(6) 0.0262(3) Uani 1 1 d . . .
O2A O 0.20589(9) 0.04645(5) 0.19834(6) 0.0255(3) Uani 1 1 d . . .
C1 C 0.18133(12) 0.07420(7) 0.15627(9) 0.0229(4) Uani 1 1 d . . .
C2 C 0.13085(12) 0.05164(7) 0.09787(9) 0.0219(4) Uani 1 1 d . . .
C1A C 0.05656(12) 0.01887(7) 0.11633(9) 0.0232(4) Uani 1 1 d . . .
C2A C -0.00623(13) 0.03757(7) 0.15000(9) 0.0273(4) Uani 1 1 d . . .
H2A H -0.0003 0.0695 0.1618 0.033 Uiso 1 1 calc R . .
C3A C -0.07681(14) 0.01063(8) 0.16649(10) 0.0311(5) Uani 1 1 d . . .
H3A H -0.1197 0.0242 0.1886 0.037 Uiso 1 1 calc R . .
C4A C -0.08479(14) -0.03634(8) 0.15069(10) 0.0325(5) Uani 1 1 d . . .
H4A H -0.1329 -0.0551 0.1620 0.039 Uiso 1 1 calc R . .
C5A C -0.02210(15) -0.05552(8) 0.11838(10) 0.0329(5) Uani 1 1 d . . .
H5A H -0.0269 -0.0877 0.1079 0.039 Uiso 1 1 calc R . .
C6A C 0.04801(14) -0.02828(7) 0.10106(9) 0.0266(4) Uani 1 1 d . . .
H6A H 0.0903 -0.0420 0.0787 0.032 Uiso 1 1 calc R . .
C1B C 0.20393(13) 0.02478(7) 0.06898(9) 0.0226(4) Uani 1 1 d . . .
C2B C 0.29424(14) 0.01504(8) 0.09747(9) 0.0281(4) Uani 1 1 d . . .
H2B H 0.3135 0.0252 0.1369 0.034 Uiso 1 1 calc R . .
C3B C 0.35697(15) -0.00937(8) 0.06908(10) 0.0340(5) Uani 1 1 d . . .
H3B H 0.4183 -0.0158 0.0893 0.041 Uiso 1 1 calc R . .
C4B C 0.33051(15) -0.02433(8) 0.01147(10) 0.0327(5) Uani 1 1 d . . .
H4B H 0.3732 -0.0412 -0.0077 0.039 Uiso 1 1 calc R . .
C5B C 0.24144(15) -0.01445(8) -0.01780(10) 0.0310(5) Uani 1 1 d . . .
H5B H 0.2229 -0.0242 -0.0575 0.037 Uiso 1 1 calc R . .
C6B C 0.17887(14) 0.00976(8) 0.01065(9) 0.0279(4) Uani 1 1 d . . .
H6B H 0.1178 0.0163 -0.0099 0.033 Uiso 1 1 calc R . .
C1C C 0.08637(13) 0.08973(7) 0.05428(9) 0.0232(4) Uani 1 1 d . . .
C2C C -0.00955(14) 0.09389(7) 0.03528(9) 0.0261(4) Uani 1 1 d . . .
H2C H -0.0510 0.0720 0.0482 0.031 Uiso 1 1 calc R . .
C3C C -0.04549(15) 0.13016(8) -0.00283(10) 0.0325(5) Uani 1 1 d . . .
H3C H -0.1112 0.1328 -0.0151 0.039 Uiso 1 1 calc R . .
C4C C 0.01319(16) 0.16193(8) -0.02273(10) 0.0343(5) Uani 1 1 d . . .
H4C H -0.0116 0.1869 -0.0479 0.041 Uiso 1 1 calc R . .
C5C C 0.10946(16) 0.15707(8) -0.00561(10) 0.0340(5) Uani 1 1 d . . .
H5C H 0.1507 0.1784 -0.0198 0.041 Uiso 1 1 calc R . .
C6C C 0.14511(15) 0.12123(8) 0.03197(9) 0.0289(5) Uani 1 1 d . . .
H6C H 0.2109 0.1180 0.0428 0.035 Uiso 1 1 calc R . .
O1B O 0.35794(9) -0.00519(5) 0.27713(6) 0.0260(3) Uani 1 1 d . . .
O2B O 0.50399(9) 0.01077(5) 0.32121(6) 0.0276(3) Uani 1 1 d . . .
C3 C 0.44218(13) -0.01546(7) 0.29337(9) 0.0225(4) Uani 1 1 d . . .
C4 C 0.47602(13) -0.06555(7) 0.27880(9) 0.0230(4) Uani 1 1 d . . .
C1D C 0.52312(15) -0.08477(7) 0.33888(9) 0.0274(4) Uani 1 1 d . . .
C2D C 0.47059(15) -0.08577(7) 0.38445(9) 0.0289(5) Uani 1 1 d . . .
H2D H 0.4072 -0.0758 0.3768 0.035 Uiso 1 1 calc R . .
C3D C 0.50888(17) -0.10090(8) 0.44040(10) 0.0355(5) Uani 1 1 d . . .
H3D H 0.4720 -0.1009 0.4707 0.043 Uiso 1 1 calc R . .
C4D C 0.5995(2) -0.11575(11) 0.45204(11) 0.0556(8) Uani 1 1 d . . .
H4D H 0.6257 -0.1264 0.4903 0.067 Uiso 1 1 calc R . .
C5D C 0.6525(2) -0.11521(14) 0.40803(12) 0.0707(11) Uani 1 1 d . . .
H5D H 0.7155 -0.1257 0.4161 0.085 Uiso 1 1 calc R . .
C6D C 0.61504(18) -0.09944(11) 0.35160(11) 0.0495(7) Uani 1 1 d . . .
H6D H 0.6530 -0.0988 0.3218 0.059 Uiso 1 1 calc R . .
C1E C 0.39458(13) -0.09740(7) 0.25042(9) 0.0253(4) Uani 1 1 d . . .
C2E C 0.33779(15) -0.08306(8) 0.19850(10) 0.0302(5) Uani 1 1 d . . .
H2E H 0.3466 -0.0529 0.1829 0.036 Uiso 1 1 calc R . .
C3E C 0.26853(16) -0.11231(8) 0.16925(11) 0.0369(5) Uani 1 1 d . . .
H3E H 0.2302 -0.1019 0.1341 0.044 Uiso 1 1 calc R . .
C4E C 0.25526(17) -0.15652(8) 0.19119(11) 0.0400(6) Uani 1 1 d . . .
H4E H 0.2080 -0.1765 0.1712 0.048 Uiso 1 1 calc R . .
C5E C 0.31114(17) -0.17123(8) 0.24221(11) 0.0391(6) Uani 1 1 d . . .
H5E H 0.3024 -0.2015 0.2575 0.047 Uiso 1 1 calc R . .
C6E C 0.38033(16) -0.14199(7) 0.27140(10) 0.0327(5) Uani 1 1 d . . .
H6E H 0.4187 -0.1527 0.3064 0.039 Uiso 1 1 calc R . .
C1F C 0.54143(13) -0.06158(7) 0.23301(9) 0.0243(4) Uani 1 1 d . . .
C2F C 0.57666(15) -0.10279(8) 0.21178(10) 0.0328(5) Uani 1 1 d . . .
H2F H 0.5632 -0.1321 0.2279 0.039 Uiso 1 1 calc R . .
C3F C 0.63060(16) -0.10136(9) 0.16781(10) 0.0380(6) Uani 1 1 d . . .
H3F H 0.6537 -0.1297 0.1540 0.046 Uiso 1 1 calc R . .
C4F C 0.65122(15) -0.05900(10) 0.14371(10) 0.0379(6) Uani 1 1 d . . .
H4F H 0.6892 -0.0580 0.1140 0.046 Uiso 1 1 calc R . .
C5F C 0.61603(15) -0.01836(9) 0.16332(10) 0.0362(5) Uani 1 1 d . . .
H5F H 0.6290 0.0108 0.1465 0.043 Uiso 1 1 calc R . .
C6F C 0.56141(14) -0.01949(8) 0.20768(9) 0.0294(5) Uani 1 1 d . . .
H6F H 0.5376 0.0089 0.2207 0.035 Uiso 1 1 calc R . .
O1C O 0.61741(9) 0.16646(5) 0.28356(6) 0.0292(3) Uani 1 1 d . . .
O2C O 0.63014(10) 0.09557(5) 0.32548(7) 0.0317(3) Uani 1 1 d . . .
C5 C 0.65934(13) 0.12860(8) 0.29769(9) 0.0273(5) Uani 1 1 d . . .
C6 C 0.75745(13) 0.12437(8) 0.27850(9) 0.0257(4) Uani 1 1 d . . .
C1G C 0.74550(13) 0.12702(7) 0.21107(9) 0.0259(4) Uani 1 1 d . . .
C2G C 0.82338(15) 0.13338(8) 0.18425(10) 0.0311(5) Uani 1 1 d . . .
H2G H 0.8831 0.1370 0.2081 0.037 Uiso 1 1 calc R . .
C3G C 0.81639(16) 0.13455(8) 0.12365(11) 0.0368(5) Uani 1 1 d . . .
H3G H 0.8703 0.1400 0.1063 0.044 Uiso 1 1 calc R . .
C4G C 0.72974(17) 0.12760(8) 0.08830(10) 0.0361(5) Uani 1 1 d . . .
H4G H 0.7242 0.1283 0.0466 0.043 Uiso 1 1 calc R . .
C5G C 0.65211(16) 0.11973(9) 0.11412(10) 0.0362(5) Uani 1 1 d . . .
H5G H 0.5932 0.1143 0.0900 0.043 Uiso 1 1 calc R . .
C6G C 0.65910(15) 0.11958(8) 0.17465(10) 0.0321(5) Uani 1 1 d . . .
H6G H 0.6048 0.1144 0.1918 0.038 Uiso 1 1 calc R . .
C1H C 0.81163(14) 0.16616(9) 0.30954(10) 0.0336(5) Uani 1 1 d . . .
C2H C 0.84547(17) 0.16378(11) 0.36971(11) 0.0482(7) Uani 1 1 d . . .
H2H H 0.8374 0.1358 0.3906 0.058 Uiso 1 1 calc R . .
C3H C 0.89097(19) 0.20180(13) 0.39961(13) 0.0594(9) Uani 1 1 d . . .
H3H H 0.9143 0.1994 0.4406 0.071 Uiso 1 1 calc R . .
C4H C 0.90220(19) 0.24218(13) 0.37076(15) 0.0636(10) Uani 1 1 d . . .
H4H H 0.9335 0.2680 0.3914 0.076 Uiso 1 1 calc R . .
C5H C 0.86829(19) 0.24585(11) 0.31163(14) 0.0549(8) Uani 1 1 d . . .
H5H H 0.8758 0.2742 0.2913 0.066 Uiso 1 1 calc R . .
C6H C 0.82248(16) 0.20763(9) 0.28130(12) 0.0406(6) Uani 1 1 d . . .
H6H H 0.7985 0.2105 0.2405 0.049 Uiso 1 1 calc R . .
C1I C 0.80796(14) 0.07757(8) 0.29506(9) 0.0301(5) Uani 1 1 d . . .
C2I C 0.75947(14) 0.03515(8) 0.28794(10) 0.0335(5) Uani 1 1 d . . .
H2I H 0.6935 0.0355 0.2762 0.040 Uiso 1 1 calc R . .
C3I C 0.80552(17) -0.00745(10) 0.29757(13) 0.0473(7) Uani 1 1 d . . .
H3I H 0.7709 -0.0358 0.2929 0.057 Uiso 1 1 calc R . .
C4I C 0.90137(19) -0.00874(11) 0.31388(14) 0.0588(8) Uani 1 1 d . . .
H4I H 0.9329 -0.0379 0.3210 0.071 Uiso 1 1 calc R . .
C5I C 0.95118(17) 0.03268(12) 0.31984(13) 0.0564(8) Uani 1 1 d . . .
H5I H 1.0174 0.0319 0.3305 0.068 Uiso 1 1 calc R . .
C6I C 0.90538(15) 0.07541(10) 0.31044(11) 0.0408(6) Uani 1 1 d . . .
H6I H 0.9407 0.1036 0.3145 0.049 Uiso 1 1 calc R . .
O1D O 0.31766(9) 0.19840(5) 0.16075(6) 0.0262(3) Uani 1 1 d . . .
O2D O 0.46456(9) 0.21328(6) 0.20360(6) 0.0313(3) Uani 1 1 d . . .
C7 C 0.39864(13) 0.21398(7) 0.16089(9) 0.0250(4) Uani 1 1 d . . .
C8 C 0.41783(13) 0.23467(8) 0.10130(9) 0.0272(4) Uani 1 1 d . . .
C1J C 0.32918(14) 0.26176(7) 0.07415(9) 0.0268(4) Uani 1 1 d . . .
C2J C 0.28900(15) 0.29295(8) 0.10955(10) 0.0319(5) Uani 1 1 d . . .
H2J H 0.3173 0.2972 0.1495 0.038 Uiso 1 1 calc R . .
C3J C 0.20897(16) 0.31771(8) 0.08747(10) 0.0344(5) Uani 1 1 d . . .
H3J H 0.1831 0.3389 0.1121 0.041 Uiso 1 1 calc R . .
C4J C 0.16645(16) 0.31180(8) 0.02963(11) 0.0362(5) Uani 1 1 d . . .
H4J H 0.1106 0.3283 0.0146 0.043 Uiso 1 1 calc R . .
C5J C 0.20594(16) 0.28178(9) -0.00593(11) 0.0381(5) Uani 1 1 d . . .
H5J H 0.1780 0.2782 -0.0460 0.046 Uiso 1 1 calc R . .
C6J C 0.28670(15) 0.25654(8) 0.01630(10) 0.0324(5) Uani 1 1 d . . .
H6J H 0.3126 0.2356 -0.0086 0.039 Uiso 1 1 calc R . .
C1K C 0.43620(14) 0.19341(8) 0.06157(9) 0.0297(5) Uani 1 1 d . . .
C2K C 0.49029(17) 0.20013(9) 0.01773(11) 0.0400(6) Uani 1 1 d . . .
H2K H 0.5180 0.2298 0.0137 0.048 Uiso 1 1 calc R . .
C3K C 0.50423(18) 0.16397(10) -0.02019(11) 0.0449(7) Uani 1 1 d . . .
H3K H 0.5417 0.1693 -0.0496 0.054 Uiso 1 1 calc R . .
C4K C 0.46464(16) 0.12067(10) -0.01587(10) 0.0422(6) Uani 1 1 d . . .
H4K H 0.4743 0.0961 -0.0420 0.051 Uiso 1 1 calc R . .
C5K C 0.41071(16) 0.11351(10) 0.02698(11) 0.0423(6) Uani 1 1 d . . .
H5K H 0.3828 0.0838 0.0303 0.051 Uiso 1 1 calc R . .
C6K C 0.39654(15) 0.14929(8) 0.06554(10) 0.0344(5) Uani 1 1 d . . .
H6K H 0.3593 0.1436 0.0950 0.041 Uiso 1 1 calc R . .
C1L C 0.50442(15) 0.26683(9) 0.11345(10) 0.0345(5) Uani 1 1 d . . .
C2L C 0.59147(16) 0.24725(11) 0.13560(11) 0.0482(7) Uani 1 1 d . . .
H2L H 0.5973 0.2143 0.1408 0.058 Uiso 1 1 calc R . .
C3L C 0.6697(2) 0.27575(15) 0.15008(13) 0.0721(11) Uani 1 1 d . . .
H3L H 0.7287 0.2621 0.1650 0.087 Uiso 1 1 calc R . .
C4L C 0.6628(2) 0.32321(16) 0.14312(14) 0.0802(12) Uani 1 1 d . . .
H4L H 0.7162 0.3424 0.1546 0.096 Uiso 1 1 calc R . .
C5L C 0.5779(2) 0.34330(12) 0.11936(14) 0.0685(10) Uani 1 1 d . . .
H5L H 0.5733 0.3762 0.1134 0.082 Uiso 1 1 calc R . .
C6L C 0.49881(19) 0.31493(10) 0.10418(11) 0.0458(6) Uani 1 1 d . . .
H6L H 0.4408 0.3287 0.0874 0.055 Uiso 1 1 calc R . .
O11 O 0.12441(9) 0.21163(5) 0.19100(6) 0.0260(3) Uani 1 1 d D . .
C11 C 0.04708(15) 0.21985(9) 0.22171(11) 0.0363(5) Uani 1 1 d D . .
H11A H 0.0675 0.2390 0.2573 0.044 Uiso 1 1 calc R . .
H11B H 0.0220 0.1898 0.2337 0.044 Uiso 1 1 calc R . .
C21 C -0.02727(15) 0.24574(8) 0.17887(11) 0.0374(5) Uani 1 1 d D . .
H21A H -0.0863 0.2277 0.1716 0.045 Uiso 1 1 calc R . .
H21B H -0.0399 0.2770 0.1945 0.045 Uiso 1 1 calc R . .
C31 C 0.01404(16) 0.25038(9) 0.12270(11) 0.0370(5) Uani 1 1 d D . .
H31A H -0.0343 0.2452 0.0875 0.044 Uiso 1 1 calc R . .
H31B H 0.0422 0.2817 0.1200 0.044 Uiso 1 1 calc R . .
C41 C 0.08768(15) 0.21253(8) 0.12864(9) 0.0303(5) Uani 1 1 d D . .
H41A H 0.0598 0.1819 0.1152 0.036 Uiso 1 1 calc R . .
H41B H 0.1373 0.2203 0.1056 0.036 Uiso 1 1 calc R . .
O12 O 0.17587(9) -0.00245(5) 0.31283(7) 0.0295(3) Uani 1 1 d D . .
C12 C 0.13850(16) -0.03805(8) 0.26926(11) 0.0385(6) Uani 1 1 d D . .
H12A H 0.1747 -0.0389 0.2365 0.046 Uiso 1 1 calc R . .
H12B H 0.0721 -0.0317 0.2530 0.046 Uiso 1 1 calc R . .
C22 C 0.1486(2) -0.08371(9) 0.30325(14) 0.0586(8) Uani 1 1 d D . .
H22A H 0.0965 -0.1053 0.2883 0.070 Uiso 1 1 calc R . .
H22B H 0.2085 -0.0992 0.2999 0.070 Uiso 1 1 calc R . .
C32 C 0.1461(2) -0.07022(9) 0.36528(13) 0.0515(7) Uani 1 1 d D . .
H32A H 0.1791 -0.0935 0.3932 0.062 Uiso 1 1 calc R . .
H32B H 0.0810 -0.0668 0.3724 0.062 Uiso 1 1 calc R . .
C42 C 0.19627(17) -0.02404(8) 0.37014(11) 0.0402(6) Uani 1 1 d D . .
H42A H 0.1740 -0.0040 0.4000 0.048 Uiso 1 1 calc R . .
H42B H 0.2645 -0.0288 0.3818 0.048 Uiso 1 1 calc R . .
O13 O 0.59382(10) 0.05950(5) 0.43900(7) 0.0369(4) Uani 1 1 d . . .
C13 C 0.68407(16) 0.08021(9) 0.46017(14) 0.0498(8) Uani 0.782(4) 1 d P A 1
H13A H 0.6880 0.0900 0.5017 0.060 Uiso 0.782(4) 1 calc PR A 1
H13B H 0.6934 0.1082 0.4364 0.060 Uiso 0.782(4) 1 calc PR A 1
C23 C 0.7558(2) 0.04516(14) 0.45522(15) 0.0530(10) Uani 0.782(4) 1 d P A 1
H23A H 0.8072 0.0470 0.4894 0.064 Uiso 0.782(4) 1 calc PR A 1
H23B H 0.7821 0.0500 0.4187 0.064 Uiso 0.782(4) 1 calc PR A 1
C33 C 0.7068(3) -0.00178(14) 0.45387(19) 0.0696(13) Uani 0.782(4) 1 d P A 1
H33A H 0.7347 -0.0215 0.4876 0.084 Uiso 0.782(4) 1 calc PR A 1
H33B H 0.7103 -0.0188 0.4168 0.084 Uiso 0.782(4) 1 calc PR A 1
C43 C 0.6037(2) 0.01134(9) 0.45792(13) 0.0538(8) Uani 0.782(4) 1 d P A 1
H43A H 0.5594 -0.0090 0.4319 0.065 Uiso 0.782(4) 1 calc PR A 1
H43B H 0.5920 0.0080 0.4988 0.065 Uiso 0.782(4) 1 calc PR A 1
C53 C 0.68407(16) 0.08021(9) 0.46017(14) 0.0498(8) Uani 0.22 1 d P A 2
H53A H 0.7233 0.0790 0.4290 0.060 Uiso 0.218(4) 1 calc PR A 2
H53B H 0.6762 0.1134 0.4706 0.060 Uiso 0.218(4) 1 calc PR A 2
C63 C 0.7216(6) 0.0590(3) 0.5027(4) 0.023(2) Uiso 0.218(4) 1 d P A 2
H63A H 0.7229 0.0779 0.5389 0.027 Uiso 0.218(4) 1 calc PR A 2
H63B H 0.7865 0.0506 0.4989 0.027 Uiso 0.218(4) 1 calc PR A 2
C73 C 0.6614(8) 0.0144(4) 0.5047(5) 0.039(3) Uiso 0.218(4) 1 d P A 2
H73A H 0.7021 -0.0137 0.5095 0.047 Uiso 0.218(4) 1 calc PR A 2
H73B H 0.6279 0.0160 0.5387 0.047 Uiso 0.218(4) 1 calc PR A 2
C83 C 0.6037(2) 0.01134(9) 0.45792(13) 0.0538(8) Uani 0.22 1 d P A 2
H83A H 0.5434 -0.0017 0.4651 0.065 Uiso 0.218(4) 1 calc PR A 2
H83B H 0.6281 -0.0084 0.4286 0.065 Uiso 0.218(4) 1 calc PR A 2
O14 O 0.54117(10) 0.26278(5) 0.31442(8) 0.0367(4) Uani 1 1 d . . .
C14 C 0.6407(3) 0.27125(19) 0.3161(3) 0.0401(13) Uani 0.538(6) 1 d P B 5
H14A H 0.6613 0.2592 0.2801 0.048 Uiso 0.538(6) 1 calc PR B 5
H14B H 0.6783 0.2562 0.3509 0.048 Uiso 0.538(6) 1 calc PR B 5
C24 C 0.6497(2) 0.32312(11) 0.31969(19) 0.0770(13) Uani 0.538(6) 1 d P B 5
H24A H 0.7024 0.3342 0.3011 0.092 Uiso 0.538(6) 1 calc PR B 5
H24B H 0.6590 0.3340 0.3611 0.092 Uiso 0.538(6) 1 calc PR B 5
C34 C 0.5578(2) 0.33964(12) 0.2863(2) 0.0801(13) Uani 0.538(6) 1 d P B 5
H34A H 0.5443 0.3721 0.2976 0.096 Uiso 0.538(6) 1 calc PR B 5
H34B H 0.5575 0.3386 0.2433 0.096 Uiso 0.538(6) 1 calc PR B 5
C44 C 0.4884(3) 0.30622(17) 0.3034(3) 0.0349(12) Uani 0.538(6) 1 d P B 5
H44A H 0.4656 0.3170 0.3393 0.042 Uiso 0.538(6) 1 calc PR B 5
H44B H 0.4344 0.3023 0.2713 0.042 Uiso 0.538(6) 1 calc PR B 5
C54 C 0.6232(4) 0.27286(19) 0.3490(3) 0.0364(15) Uani 0.462(6) 1 d P B 6
H54A H 0.6709 0.2485 0.3462 0.044 Uiso 0.462(6) 1 calc PR B 6
H54B H 0.6158 0.2767 0.3907 0.044 Uiso 0.462(6) 1 calc PR B 6
C64 C 0.6497(2) 0.32312(11) 0.31969(19) 0.0770(13) Uani 0.46 1 d P B 6
H64A H 0.6755 0.3459 0.3506 0.092 Uiso 0.462(6) 1 calc PR B 6
H64B H 0.6957 0.3183 0.2930 0.092 Uiso 0.462(6) 1 calc PR B 6
C74 C 0.5578(2) 0.33964(12) 0.2863(2) 0.0801(13) Uani 0.46 1 d P B 6
H74A H 0.5249 0.3596 0.3114 0.096 Uiso 0.462(6) 1 calc PR B 6
H74B H 0.5669 0.3578 0.2511 0.096 Uiso 0.462(6) 1 calc PR B 6
C84 C 0.5114(5) 0.3021(2) 0.2714(3) 0.0474(18) Uani 0.462(6) 1 d P B 6
H84A H 0.5212 0.2924 0.2316 0.057 Uiso 0.462(6) 1 calc PR B 6
H84B H 0.4439 0.3084 0.2696 0.057 Uiso 0.462(6) 1 calc PR B 6
O15 O 0.27622(12) 0.18658(7) 0.43452(7) 0.0450(4) Uani 1 1 d D C 3
C15 C 0.1762(8) 0.2041(5) 0.4232(6) 0.049(4) Uani 0.35 1 d PD C 3
H15A H 0.1460 0.1973 0.3823 0.059 Uiso 0.35 1 calc PR C 3
H15B H 0.1393 0.1893 0.4506 0.059 Uiso 0.35 1 calc PR C 3
C25 C 0.1840(10) 0.2548(5) 0.4333(9) 0.156(8) Uani 0.35 1 d PD C 3
H25A H 0.1330 0.2656 0.4536 0.187 Uiso 0.35 1 calc PR C 3
H25B H 0.1786 0.2714 0.3952 0.187 Uiso 0.35 1 calc PR C 3
C35 C 0.2749(9) 0.2649(3) 0.4696(8) 0.096(4) Uani 0.35 1 d PD C 3
H35A H 0.2673 0.2748 0.5097 0.115 Uiso 0.35 1 calc PR C 3
H35B H 0.3083 0.2898 0.4516 0.115 Uiso 0.35 1 calc PR C 3
C45 C 0.3255(11) 0.2197(5) 0.4711(10) 0.086(9) Uani 0.35 1 d PD C 3
H45A H 0.3870 0.2250 0.4590 0.103 Uiso 0.35 1 calc PR C 3
H45B H 0.3370 0.2077 0.5120 0.103 Uiso 0.35 1 calc PR C 3
C55 C 0.1899(8) 0.1649(4) 0.4529(6) 0.063(3) Uiso 0.25 1 d PD C 4
H55A H 0.1439 0.1547 0.4185 0.075 Uiso 0.25 1 calc PR C 4
H55B H 0.2059 0.1382 0.4801 0.075 Uiso 0.25 1 calc PR C 4
C65 C 0.1555(8) 0.2064(5) 0.4832(6) 0.073(4) Uiso 0.25 1 d PD C 4
H65A H 0.1122 0.2255 0.4549 0.088 Uiso 0.25 1 calc PR C 4
H65B H 0.1224 0.1960 0.5152 0.088 Uiso 0.25 1 calc PR C 4
C75 C 0.2408(11) 0.2338(6) 0.5076(7) 0.068(5) Uiso 0.25 1 d PD C 4
H75A H 0.2714 0.2211 0.5460 0.081 Uiso 0.25 1 calc PR C 4
H75B H 0.2257 0.2672 0.5124 0.081 Uiso 0.25 1 calc PR C 4
C85 C 0.3009(11) 0.2275(5) 0.4617(7) 0.063(6) Uiso 0.25 1 d PD C 4
H85A H 0.2911 0.2537 0.4331 0.076 Uiso 0.25 1 calc PR C 4
H85B H 0.3678 0.2269 0.4800 0.076 Uiso 0.25 1 calc PR C 4
C18 C 0.3403(8) 0.2249(5) 0.4654(6) 0.045(3) Uani 0.40 1 d PD C 9
H18A H 0.4001 0.2116 0.4859 0.054 Uiso 0.40 1 calc PR C 9
H18B H 0.3536 0.2491 0.4372 0.054 Uiso 0.40 1 calc PR C 9
C28 C 0.2838(5) 0.2448(4) 0.5086(3) 0.0508(19) Uani 0.40 1 d PD C 9
H28A H 0.2981 0.2784 0.5160 0.061 Uiso 0.40 1 calc PR C 9
H28B H 0.2962 0.2276 0.5464 0.061 Uiso 0.40 1 calc PR C 9
C38 C 0.1823(5) 0.2381(3) 0.4784(3) 0.0450(16) Uani 0.40 1 d PD C 9
H38A H 0.1469 0.2190 0.5030 0.054 Uiso 0.40 1 calc PR C 9
H38B H 0.1505 0.2686 0.4699 0.054 Uiso 0.40 1 calc PR C 9
C48 C 0.1922(9) 0.2130(6) 0.4229(7) 0.068(5) Uani 0.40 1 d PD C 9
H48A H 0.1380 0.1920 0.4108 0.082 Uiso 0.40 1 calc PR C 9
H48B H 0.1950 0.2357 0.3909 0.082 Uiso 0.40 1 calc PR C 9
O16 O 0.6116(6) 0.4090(3) -0.0240(3) 0.133(3) Uani 0.50 1 d PD D 7
C16 C 0.5767(9) 0.4506(4) 0.0029(7) 0.173(8) Uani 0.50 1 d PD D 7
H16A H 0.6261 0.4644 0.0330 0.207 Uiso 0.50 1 calc PR D 7
H16B H 0.5549 0.4747 -0.0273 0.207 Uiso 0.50 1 calc PR D 7
C26 C 0.4985(6) 0.4330(2) 0.0300(3) 0.069(2) Uani 0.50 1 d PD D 7
H26A H 0.5194 0.4141 0.0658 0.083 Uiso 0.50 1 calc PR D 7
H26B H 0.4555 0.4581 0.0383 0.083 Uiso 0.50 1 calc PR D 7
C36 C 0.4613(7) 0.4056(4) -0.0189(4) 0.144(5) Uani 0.50 1 d PD D 7
H36A H 0.4296 0.4255 -0.0514 0.172 Uiso 0.50 1 calc PR D 7
H36B H 0.4159 0.3826 -0.0084 0.172 Uiso 0.50 1 calc PR D 7
C46 C 0.5450(8) 0.3814(4) -0.0359(4) 0.123(5) Uani 0.50 1 d PD D 7
H46A H 0.5582 0.3519 -0.0136 0.147 Uiso 0.50 1 calc PR D 7
H46B H 0.5335 0.3740 -0.0785 0.147 Uiso 0.50 1 calc PR D 7
O17 O 0.5505(7) 0.4366(3) 0.0113(5) 0.050 Uiso 0.25 1 d PD E -8
C17 C 0.5156(11) 0.4791(5) -0.0242(6) 0.050 Uiso 0.25 1 d PD E -8
H17A H 0.5646 0.4917 -0.0450 0.060 Uiso 0.25 1 calc PR E -8
H17B H 0.4597 0.4713 -0.0536 0.060 Uiso 0.25 1 calc PR E -8
C27 C 0.4918(10) 0.5136(5) 0.0190(6) 0.050 Uiso 0.25 1 d PD E -8
H27A H 0.4399 0.5034 0.0389 0.060 Uiso 0.25 1 calc PR E -8
H27B H 0.4802 0.5455 0.0026 0.060 Uiso 0.25 1 calc PR E -8
C37 C 0.5886(7) 0.5077(3) 0.0569(5) 0.050 Uiso 0.25 1 d PD E -8
H37A H 0.6327 0.5311 0.0455 0.060 Uiso 0.25 1 calc PR E -8
H37B H 0.5848 0.5122 0.0990 0.060 Uiso 0.25 1 calc PR E -8
C47 C 0.6210(7) 0.4594(4) 0.0466(5) 0.050 Uiso 0.25 1 d PD E -8
H47A H 0.6771 0.4607 0.0274 0.060 Uiso 0.25 1 calc PR E -8
H47B H 0.6376 0.4427 0.0845 0.060 Uiso 0.25 1 calc PR E -8
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'
Li Li -0.0003 0.0001 '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 88.63(6) . .
O1D Mn1 O11 89.86(6) . .
O1A Mn1 O11 89.45(6) . .
O1D Mn1 Cl4 91.90(4) . .
O1A Mn1 Cl4 174.71(4) . .
O11 Mn1 Cl4 95.81(5) . .
O1D Mn1 Cl2 174.34(4) . .
O1A Mn1 Cl2 92.30(5) . .
O11 Mn1 Cl2 95.74(5) . .
Cl4 Mn1 Cl2 86.67(3) . .
O1D Mn1 Cl1 88.48(5) . .
O1A Mn1 Cl1 89.24(5) . .
O11 Mn1 Cl1 177.91(4) . .
Cl4 Mn1 Cl1 85.52(3) . .
Cl2 Mn1 Cl1 85.95(3) . .
O2A Mn2 O1B 91.37(6) . .
O2A Mn2 O12 91.95(6) . .
O1B Mn2 O12 84.58(6) . .
O2A Mn2 Cl2 91.35(4) . .
O1B Mn2 Cl2 174.97(4) . .
O12 Mn2 Cl2 99.56(5) . .
O2A Mn2 Cl3 173.86(4) . .
O1B Mn2 Cl3 91.51(4) . .
O12 Mn2 Cl3 93.72(5) . .
Cl2 Mn2 Cl3 85.38(2) . .
O2A Mn2 Cl1 90.23(5) . .
O1B Mn2 Cl1 88.34(5) . .
O12 Mn2 Cl1 172.64(4) . .
Cl2 Mn2 Cl1 87.41(3) . .
Cl3 Mn2 Cl1 84.43(3) . .
O2C Mn3 O2B 92.40(6) . .
O2C Mn3 O13 86.83(7) . .
O2B Mn3 O13 93.97(6) . .
O2C Mn3 Cl3 174.67(5) . .
O2B Mn3 Cl3 92.30(4) . .
O13 Mn3 Cl3 95.35(5) . .
O2C Mn3 Cl5 90.30(5) . .
O2B Mn3 Cl5 175.93(4) . .
O13 Mn3 Cl5 89.22(5) . .
Cl3 Mn3 Cl5 84.88(2) . .
O2C Mn3 Cl1 91.70(5) . .
O2B Mn3 Cl1 90.58(4) . .
O13 Mn3 Cl1 175.27(4) . .
Cl3 Mn3 Cl1 85.74(3) . .
Cl5 Mn3 Cl1 86.29(2) . .
O2D Mn4 O1C 90.25(6) . .
O2D Mn4 O14 88.24(7) . .
O1C Mn4 O14 92.44(6) . .
O2D Mn4 Cl5 174.29(4) . .
O1C Mn4 Cl5 92.58(5) . .
O14 Mn4 Cl5 96.59(5) . .
O2D Mn4 Cl4 91.38(5) . .
O1C Mn4 Cl4 176.83(5) . .
O14 Mn4 Cl4 90.32(5) . .
Cl5 Mn4 Cl4 85.56(3) . .
O2D Mn4 Cl1 88.28(5) . .
O1C Mn4 Cl1 91.75(5) . .
O14 Mn4 Cl1 174.56(4) . .
Cl5 Mn4 Cl1 86.68(3) . .
Cl4 Mn4 Cl1 85.59(2) . .
O15 Li Cl4 97.59(17) . .
O15 Li Cl3 115.49(19) . .
Cl4 Li Cl3 146.90(17) . .
O15 Li Cl5 103.45(17) . .
Cl4 Li Cl5 85.81(12) . .
Cl3 Li Cl5 85.51(12) . .
O15 Li Cl2 107.95(17) . .
Cl4 Li Cl2 85.73(12) . .
Cl3 Li Cl2 85.09(12) . .
Cl5 Li Cl2 148.28(17) . .
Mn3 Cl1 Mn4 82.73(2) . .
Mn3 Cl1 Mn2 84.15(3) . .
Mn4 Cl1 Mn2 138.97(2) . .
Mn3 Cl1 Mn1 138.61(3) . .
Mn4 Cl1 Mn1 82.90(3) . .
Mn2 Cl1 Mn1 81.78(3) . .
Mn2 Cl2 Mn1 90.10(3) . .
Mn2 Cl2 Li 86.58(9) . .
Mn1 Cl2 Li 85.28(9) . .
Li Cl3 Mn3 87.50(9) . .
Li Cl3 Mn2 87.11(9) . .
Mn3 Cl3 Mn2 90.60(3) . .
Mn1 Cl4 Li 87.42(9) . .
Mn1 Cl4 Mn4 91.53(3) . .
Li Cl4 Mn4 86.22(9) . .
Mn4 Cl5 Li 86.80(9) . .
Mn4 Cl5 Mn3 88.96(2) . .
Li Cl5 Mn3 86.33(9) . .
C1 O1A Mn1 135.87(13) . .
C1 O2A Mn2 136.74(13) . .
O1A C1 O2A 125.72(18) . .
O1A C1 C2 118.39(18) . .
O2A C1 C2 115.89(17) . .
C1A C2 C1C 111.83(15) . .
C1A C2 C1B 112.35(16) . .
C1C C2 C1B 108.06(16) . .
C1A C2 C1 105.13(16) . .
C1C C2 C1 110.75(16) . .
C1B C2 C1 108.69(15) . .
C6A C1A C2A 118.11(18) . .
C6A C1A C2 123.65(18) . .
C2A C1A C2 118.25(18) . .
C3A C2A C1A 121.4(2) . .
C3A C2A H2A 119.3 . .
C1A C2A H2A 119.3 . .
C2A C3A C4A 119.8(2) . .
C2A C3A H3A 120.1 . .
C4A C3A H3A 120.1 . .
C5A C4A C3A 119.4(2) . .
C5A C4A H4A 120.3 . .
C3A C4A H4A 120.3 . .
C4A C5A C6A 120.8(2) . .
C4A C5A H5A 119.6 . .
C6A C5A H5A 119.6 . .
C1A C6A C5A 120.4(2) . .
C1A C6A H6A 119.8 . .
C5A C6A H6A 119.8 . .
C2B C1B C6B 117.62(18) . .
C2B C1B C2 123.72(18) . .
C6B C1B C2 118.66(16) . .
C1B C2B C3B 121.05(19) . .
C1B C2B H2B 119.5 . .
C3B C2B H2B 119.5 . .
C4B C3B C2B 120.45(19) . .
C4B C3B H3B 119.8 . .
C2B C3B H3B 119.8 . .
C5B C4B C3B 119.3(2) . .
C5B C4B H4B 120.3 . .
C3B C4B H4B 120.3 . .
C4B C5B C6B 120.2(2) . .
C4B C5B H5B 119.9 . .
C6B C5B H5B 119.9 . .
C5B C6B C1B 121.40(18) . .
C5B C6B H6B 119.3 . .
C1B C6B H6B 119.3 . .
C2C C1C C6C 117.99(19) . .
C2C C1C C2 123.38(19) . .
C6C C1C C2 118.62(17) . .
C1C C2C C3C 120.5(2) . .
C1C C2C H2C 119.8 . .
C3C C2C H2C 119.8 . .
C4C C3C C2C 120.7(2) . .
C4C C3C H3C 119.6 . .
C2C C3C H3C 119.6 . .
C3C C4C C5C 119.2(2) . .
C3C C4C H4C 120.4 . .
C5C C4C H4C 120.4 . .
C6C C5C C4C 120.1(2) . .
C6C C5C H5C 119.9 . .
C4C C5C H5C 119.9 . .
C5C C6C C1C 121.4(2) . .
C5C C6C H6C 119.3 . .
C1C C6C H6C 119.3 . .
C3 O1B Mn2 137.41(13) . .
C3 O2B Mn3 135.11(13) . .
O1B C3 O2B 126.10(18) . .
O1B C3 C4 118.39(17) . .
O2B C3 C4 115.51(16) . .
C1F C4 C1D 114.36(16) . .
C1F C4 C1E 105.61(16) . .
C1D C4 C1E 111.26(17) . .
C1F C4 C3 109.38(16) . .
C1D C4 C3 103.90(16) . .
C1E C4 C3 112.51(15) . .
C6D C1D C2D 117.6(2) . .
C6D C1D C4 124.4(2) . .
C2D C1D C4 117.91(18) . .
C3D C2D C1D 121.5(2) . .
C3D C2D H2D 119.3 . .
C1D C2D H2D 119.3 . .
C4D C3D C2D 120.1(2) . .
C4D C3D H3D 119.9 . .
C2D C3D H3D 119.9 . .
C3D C4D C5D 119.5(2) . .
C3D C4D H4D 120.2 . .
C5D C4D H4D 120.2 . .
C4D C5D C6D 120.9(3) . .
C4D C5D H5D 119.6 . .
C6D C5D H5D 119.6 . .
C1D C6D C5D 120.4(2) . .
C1D C6D H6D 119.8 . .
C5D C6D H6D 119.8 . .
C6E C1E C2E 117.80(19) . .
C6E C1E C4 122.66(18) . .
C2E C1E C4 119.26(19) . .
C3E C2E C1E 120.9(2) . .
C3E C2E H2E 119.5 . .
C1E C2E H2E 119.5 . .
C4E C3E C2E 120.3(2) . .
C4E C3E H3E 119.9 . .
C2E C3E H3E 119.9 . .
C5E C4E C3E 119.5(2) . .
C5E C4E H4E 120.3 . .
C3E C4E H4E 120.3 . .
C4E C5E C6E 120.3(2) . .
C4E C5E H5E 119.9 . .
C6E C5E H5E 119.9 . .
C5E C6E C1E 121.3(2) . .
C5E C6E H6E 119.3 . .
C1E C6E H6E 119.3 . .
C6F C1F C2F 117.7(2) . .
C6F C1F C4 123.33(18) . .
C2F C1F C4 118.73(19) . .
C3F C2F C1F 121.1(2) . .
C3F C2F H2F 119.5 . .
C1F C2F H2F 119.5 . .
C2F C3F C4F 120.5(2) . .
C2F C3F H3F 119.8 . .
C4F C3F H3F 119.8 . .
C5F C4F C3F 119.2(2) . .
C5F C4F H4F 120.4 . .
C3F C4F H4F 120.4 . .
C4F C5F C6F 120.7(2) . .
C4F C5F H5F 119.7 . .
C6F C5F H5F 119.7 . .
C1F C6F C5F 120.9(2) . .
C1F C6F H6F 119.6 . .
C5F C6F H6F 119.6 . .
C5 O1C Mn4 134.29(14) . .
C5 O2C Mn3 136.61(14) . .
O2C C5 O1C 126.11(19) . .
O2C C5 C6 119.25(19) . .
O1C C5 C6 114.64(19) . .
C1G C6 C1H 113.21(18) . .
C1G C6 C1I 105.14(16) . .
C1H C6 C1I 111.91(17) . .
C1G C6 C5 109.24(16) . .
C1H C6 C5 103.09(16) . .
C1I C6 C5 114.47(18) . .
C2G C1G C6G 117.7(2) . .
C2G C1G C6 119.72(17) . .
C6G C1G C6 122.34(19) . .
C3G C2G C1G 121.8(2) . .
C3G C2G H2G 119.1 . .
C1G C2G H2G 119.1 . .
C2G C3G C4G 119.5(2) . .
C2G C3G H3G 120.2 . .
C4G C3G H3G 120.2 . .
C5G C4G C3G 119.6(2) . .
C5G C4G H4G 120.2 . .
C3G C4G H4G 120.2 . .
C4G C5G C6G 120.7(2) . .
C4G C5G H5G 119.6 . .
C6G C5G H5G 119.6 . .
C5G C6G C1G 120.7(2) . .
C5G C6G H6G 119.7 . .
C1G C6G H6G 119.7 . .
C6H C1H C2H 117.7(2) . .
C6H C1H C6 122.6(2) . .
C2H C1H C6 119.5(2) . .
C3H C2H C1H 120.9(3) . .
C3H C2H H2H 119.6 . .
C1H C2H H2H 119.6 . .
C4H C3H C2H 120.5(3) . .
C4H C3H H3H 119.8 . .
C2H C3H H3H 119.8 . .
C3H C4H C5H 120.0(3) . .
C3H C4H H4H 120.0 . .
C5H C4H H4H 120.0 . .
C4H C5H C6H 119.7(3) . .
C4H C5H H5H 120.1 . .
C6H C5H H5H 120.1 . .
C1H C6H C5H 121.2(3) . .
C1H C6H H6H 119.4 . .
C5H C6H H6H 119.4 . .
C2I C1I C6I 117.3(2) . .
C2I C1I C6 120.92(17) . .
C6I C1I C6 121.3(2) . .
C3I C2I C1I 121.5(2) . .
C3I C2I H2I 119.3 . .
C1I C2I H2I 119.3 . .
C4I C3I C2I 120.2(3) . .
C4I C3I H3I 119.9 . .
C2I C3I H3I 119.9 . .
C3I C4I C5I 119.4(3) . .
C3I C4I H4I 120.3 . .
C5I C4I H4I 120.3 . .
C4I C5I C6I 120.6(2) . .
C4I C5I H5I 119.7 . .
C6I C5I H5I 119.7 . .
C5I C6I C1I 121.0(2) . .
C5I C6I H6I 119.5 . .
C1I C6I H6I 119.5 . .
C7 O1D Mn1 136.29(13) . .
C7 O2D Mn4 137.43(14) . .
O2D C7 O1D 125.9(2) . .
O2D C7 C8 118.14(17) . .
O1D C7 C8 115.92(17) . .
C1J C8 C1K 110.99(16) . .
C1J C8 C1L 111.92(18) . .
C1K C8 C1L 110.19(18) . .
C1J C8 C7 106.65(16) . .
C1K C8 C7 107.91(17) . .
C1L C8 C7 109.01(16) . .
C6J C1J C2J 118.0(2) . .
C6J C1J C8 123.0(2) . .
C2J C1J C8 118.95(19) . .
C3J C2J C1J 121.2(2) . .
C3J C2J H2J 119.4 . .
C1J C2J H2J 119.4 . .
C2J C3J C4J 120.3(2) . .
C2J C3J H3J 119.9 . .
C4J C3J H3J 119.9 . .
C5J C4J C3J 119.2(2) . .
C5J C4J H4J 120.4 . .
C3J C4J H4J 120.4 . .
C4J C5J C6J 120.7(2) . .
C4J C5J H5J 119.7 . .
C6J C5J H5J 119.7 . .
C1J C6J C5J 120.6(2) . .
C1J C6J H6J 119.7 . .
C5J C6J H6J 119.7 . .
C2K C1K C6K 117.5(2) . .
C2K C1K C8 120.0(2) . .
C6K C1K C8 122.4(2) . .
C3K C2K C1K 120.9(3) . .
C3K C2K H2K 119.5 . .
C1K C2K H2K 119.5 . .
C4K C3K C2K 121.1(2) . .
C4K C3K H3K 119.5 . .
C2K C3K H3K 119.5 . .
C3K C4K C5K 118.8(2) . .
C3K C4K H4K 120.6 . .
C5K C4K H4K 120.6 . .
C4K C5K C6K 120.9(3) . .
C4K C5K H5K 119.6 . .
C6K C5K H5K 119.6 . .
C5K C6K C1K 120.9(2) . .
C5K C6K H6K 119.5 . .
C1K C6K H6K 119.5 . .
C6L C1L C2L 118.5(2) . .
C6L C1L C8 122.4(2) . .
C2L C1L C8 119.1(2) . .
C3L C2L C1L 120.3(3) . .
C3L C2L H2L 119.8 . .
C1L C2L H2L 119.8 . .
C4L C3L C2L 120.7(3) . .
C4L C3L H3L 119.6 . .
C2L C3L H3L 119.6 . .
C3L C4L C5L 120.0(3) . .
C3L C4L H4L 120.0 . .
C5L C4L H4L 120.0 . .
C4L C5L C6L 119.7(3) . .
C4L C5L H5L 120.1 . .
C6L C5L H5L 120.1 . .
C1L C6L C5L 120.6(3) . .
C1L C6L H6L 119.7 . .
C5L C6L H6L 119.7 . .
C11 O11 C41 107.34(15) . .
C11 O11 Mn1 125.96(13) . .
C41 O11 Mn1 118.03(12) . .
O11 C11 C21 106.54(18) . .
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 104.84(17) . .
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 103.58(18) . .
C41 C31 H31A 111.0 . .
C21 C31 H31A 111.0 . .
C41 C31 H31B 111.0 . .
C21 C31 H31B 111.0 . .
H31A C31 H31B 109.0 . .
O11 C41 C31 103.84(17) . .
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 109.03(17) . .
C42 O12 Mn2 120.85(13) . .
C12 O12 Mn2 117.91(14) . .
O12 C12 C22 104.5(2) . .
O12 C12 H12A 110.9 . .
C22 C12 H12A 110.9 . .
O12 C12 H12B 110.9 . .
C22 C12 H12B 110.9 . .
H12A C12 H12B 108.9 . .
C32 C22 C12 105.0(2) . .
C32 C22 H22A 110.7 . .
C12 C22 H22A 110.7 . .
C32 C22 H22B 110.7 . .
C12 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
C22 C32 C42 102.1(2) . .
C22 C32 H32A 111.4 . .
C42 C32 H32A 111.4 . .
C22 C32 H32B 111.4 . .
C42 C32 H32B 111.4 . .
H32A C32 H32B 109.2 . .
O12 C42 C32 106.6(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 104.48(18) . .
C43 O13 Mn3 121.28(14) . .
C13 O13 Mn3 123.63(16) . .
O13 C13 C23 108.1(2) . .
O13 C13 H13A 110.1 . .
C23 C13 H13A 110.1 . .
O13 C13 H13B 110.1 . .
C23 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
C13 C23 C33 105.6(3) . .
C13 C23 H23A 110.6 . .
C33 C23 H23A 110.6 . .
C13 C23 H23B 110.6 . .
C33 C23 H23B 110.6 . .
H23A C23 H23B 108.7 . .
C23 C33 C43 103.8(3) . .
C23 C33 H33A 111.0 . .
C43 C33 H33A 111.0 . .
C23 C33 H33B 111.0 . .
C43 C33 H33B 111.0 . .
H33A C33 H33B 109.0 . .
O13 C43 C33 105.0(2) . .
O13 C43 H43A 110.8 . .
C33 C43 H43A 110.8 . .
O13 C43 H43B 110.8 . .
C33 C43 H43B 110.8 . .
H43A C43 H43B 108.8 . .
C73 C63 H63A 110.7 . .
C73 C63 H63B 110.7 . .
H63A C63 H63B 108.8 . .
C63 C73 H73A 109.8 . .
C63 C73 H73B 109.8 . .
H73A C73 H73B 108.3 . .
C54 O14 C44 107.9(3) . .
C44 O14 C14 110.6(3) . .
C54 O14 C84 110.8(4) . .
C54 O14 Mn4 126.4(3) . .
C44 O14 Mn4 124.9(2) . .
C14 O14 Mn4 118.8(2) . .
C84 O14 Mn4 117.6(2) . .
O14 C14 C24 104.1(4) . .
O14 C14 H14A 110.9 . .
C24 C14 H14A 110.9 . .
O14 C14 H14B 110.9 . .
C24 C14 H14B 110.9 . .
H14A C14 H14B 108.9 . .
C14 C24 C34 102.9(3) . .
C14 C24 H24A 111.2 . .
C34 C24 H24A 111.2 . .
C14 C24 H24B 111.2 . .
C34 C24 H24B 111.2 . .
H24A C24 H24B 109.1 . .
C44 C34 C24 104.2(3) . .
C44 C34 H34A 110.9 . .
C24 C34 H34A 110.9 . .
C44 C34 H34B 110.9 . .
C24 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
O14 C44 C34 103.5(3) . .
O14 C44 H44A 111.1 . .
C34 C44 H44A 111.1 . .
O14 C44 H44B 111.1 . .
C34 C44 H44B 111.1 . .
H44A C44 H44B 109.0 . .
O14 C54 H54A 111.6 . .
O14 C54 H54B 111.6 . .
H54A C54 H54B 109.4 . .
O14 C84 H84A 109.3 . .
O14 C84 H84B 109.3 . .
H84A C84 H84B 108.0 . .
C45 O15 C15 105.0(7) . .
C45 O15 Li 127.0(9) . .
C15 O15 Li 117.3(5) . .
C25 C15 O15 104.7(9) . .
C25 C15 H15A 110.8 . .
O15 C15 H15A 110.8 . .
C25 C15 H15B 110.8 . .
O15 C15 H15B 110.8 . .
H15A C15 H15B 108.9 . .
C15 C25 C35 108.9(8) . .
C15 C25 H25A 109.9 . .
C35 C25 H25A 109.9 . .
C15 C25 H25B 109.9 . .
C35 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
C25 C35 C45 103.6(9) . .
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 112.2(10) . .
O15 C45 H45A 109.2 . .
C35 C45 H45A 109.2 . .
O15 C45 H45B 109.2 . .
C35 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C65 C55 H55A 111.9 . .
C65 C55 H55B 111.9 . .
H55A C55 H55B 109.6 . .
C75 C65 C55 105.6(10) . .
C75 C65 H65A 110.6 . .
C55 C65 H65A 110.6 . .
C75 C65 H65B 110.6 . .
C55 C65 H65B 110.6 . .
H65A C65 H65B 108.7 . .
C65 C75 C85 102.6(10) . .
C65 C75 H75A 111.3 . .
C85 C75 H75A 111.3 . .
C65 C75 H75B 111.3 . .
C85 C75 H75B 111.3 . .
H75A C75 H75B 109.2 . .
C75 C85 H85A 110.3 . .
C75 C85 H85B 110.3 . .
H85A C85 H85B 108.6 . .
C28 C18 H18A 111.2 . .
C28 C18 H18B 111.2 . .
H18A C18 H18B 109.1 . .
C18 C28 C38 104.0(6) . .
C18 C28 H28A 111.0 . .
C38 C28 H28A 111.0 . .
C18 C28 H28B 111.0 . .
C38 C28 H28B 111.0 . .
H28A C28 H28B 109.0 . .
C48 C38 C28 103.1(6) . .
C48 C38 H38A 111.2 . .
C28 C38 H38A 111.2 . .
C48 C38 H38B 111.2 . .
C28 C38 H38B 111.2 . .
H38A C38 H38B 109.1 . .
C38 C48 H48A 110.3 . .
C38 C48 H48B 110.3 . .
H48A C48 H48B 108.5 . .
C46 O16 C16 107.2(9) . .
C26 C16 O16 104.3(8) . .
C26 C16 H16A 110.9 . .
O16 C16 H16A 110.9 . .
C36 C16 H16A 149.6 . .
C26 C16 H16B 110.9 . .
O16 C16 H16B 110.9 . .
C36 C16 H16B 96.2 . .
H16A C16 H16B 108.9 . .
C36 C26 C16 93.9(7) . .
C36 C26 H26A 112.9 . .
C16 C26 H26A 112.9 . .
C36 C26 H26B 112.9 . .
C16 C26 H26B 112.9 . .
H26A C26 H26B 110.4 . .
C26 C36 C46 104.4(8) . .
C26 C36 H36A 110.9 . .
C46 C36 H36A 110.9 . .
C16 C36 H36A 94.6 . .
C26 C36 H36B 110.9 . .
C46 C36 H36B 110.9 . .
C16 C36 H36B 152.1 . .
H36A C36 H36B 108.9 . .
O16 C46 C36 106.4(9) . .
O16 C46 H46A 110.4 . .
C36 C46 H46A 110.4 . .
O16 C46 H46B 110.4 . .
C36 C46 H46B 110.4 . .
H46A C46 H46B 108.6 . .
C47 O17 C17 95.1(9) . .
C27 C17 O17 105.4(8) . .
C27 C17 H17A 110.7 . .
O17 C17 H17A 110.7 . .
C27 C17 H17B 110.7 . .
O17 C17 H17B 110.7 . .
H17A C17 H17B 108.8 . .
C17 C27 C37 90.9(7) . .
C17 C27 H27A 113.5 . .
C37 C27 H27A 113.5 . .
C17 C27 H27B 113.5 . .
C37 C27 H27B 113.5 . .
H27A C27 H27B 110.8 . .
C47 C37 C27 107.1(8) . .
C47 C37 H37A 110.3 . .
C27 C37 H37A 110.3 . .
C47 C37 H37B 110.3 . .
C27 C37 H37B 110.3 . .
H37A C37 H37B 108.5 . .
O17 C47 C37 108.3(8) . .
O17 C47 H47A 110.0 . .
C37 C47 H47A 110.0 . .
O17 C47 H47B 110.0 . .
C37 C47 H47B 110.0 . .
H47A C47 H47B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1D 2.0824(15) .
Mn1 O1A 2.0839(14) .
Mn1 O11 2.1986(14) .
Mn1 Cl4 2.5102(8) .
Mn1 Cl2 2.5579(9) .
Mn1 Cl1 2.7824(8) .
Mn2 O2A 2.0840(16) .
Mn2 O1B 2.1052(14) .
Mn2 O12 2.1991(15) .
Mn2 Cl2 2.5406(8) .
Mn2 Cl3 2.5634(10) .
Mn2 Cl1 2.7293(8) .
Mn3 O2C 2.0942(16) .
Mn3 O2B 2.0985(15) .
Mn3 O13 2.1847(17) .
Mn3 Cl3 2.5421(9) .
Mn3 Cl5 2.5780(9) .
Mn3 Cl1 2.6861(10) .
Mn4 O2D 2.0731(16) .
Mn4 O1C 2.0939(15) .
Mn4 O14 2.1863(16) .
Mn4 Cl5 2.5215(9) .
Mn4 Cl4 2.5743(8) .
Mn4 Cl1 2.7207(8) .
Li O15 1.914(4) .
Li Cl4 2.529(4) .
Li Cl3 2.535(4) .
Li Cl5 2.555(4) .
Li Cl2 2.583(4) .
O1A C1 1.254(2) .
O2A C1 1.256(2) .
C1 C2 1.559(3) .
C2 C1A 1.540(3) .
C2 C1C 1.546(3) .
C2 C1B 1.547(3) .
C1A C6A 1.392(3) .
C1A C2A 1.398(3) .
C2A C3A 1.384(3) .
C2A H2A 0.9500 .
C3A C4A 1.389(3) .
C3A H3A 0.9500 .
C4A C5A 1.382(3) .
C4A H4A 0.9500 .
C5A C6A 1.391(3) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.391(3) .
C1B C6B 1.400(3) .
C2B C3B 1.394(3) .
C2B H2B 0.9500 .
C3B C4B 1.386(3) .
C3B H3B 0.9500 .
C4B C5B 1.382(3) .
C4B H4B 0.9500 .
C5B C6B 1.390(3) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C2C 1.392(3) .
C1C C6C 1.396(3) .
C2C C3C 1.400(3) .
C2C H2C 0.9500 .
C3C C4C 1.375(3) .
C3C H3C 0.9500 .
C4C C5C 1.393(3) .
C4C H4C 0.9500 .
C5C C6C 1.383(3) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O1B C3 1.251(2) .
O2B C3 1.258(2) .
C3 C4 1.567(3) .
C4 C1F 1.538(3) .
C4 C1D 1.539(3) .
C4 C1E 1.546(3) .
C1D C6D 1.381(3) .
C1D C2D 1.398(3) .
C2D C3D 1.384(3) .
C2D H2D 0.9500 .
C3D C4D 1.364(4) .
C3D H3D 0.9500 .
C4D C5D 1.373(4) .
C4D H4D 0.9500 .
C5D C6D 1.397(3) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C6E 1.389(3) .
C1E C2E 1.395(3) .
C2E C3E 1.390(3) .
C2E H2E 0.9500 .
C3E C4E 1.385(3) .
C3E H3E 0.9500 .
C4E C5E 1.376(3) .
C4E H4E 0.9500 .
C5E C6E 1.389(3) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.388(3) .
C1F C2F 1.403(3) .
C2F C3F 1.382(3) .
C2F H2F 0.9500 .
C3F C4F 1.384(4) .
C3F H3F 0.9500 .
C4F C5F 1.374(3) .
C4F H4F 0.9500 .
C5F C6F 1.396(3) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1C C5 1.256(3) .
O2C C5 1.253(3) .
C5 C6 1.565(3) .
C6 C1G 1.536(3) .
C6 C1H 1.537(3) .
C6 C1I 1.540(3) .
C1G C2G 1.388(3) .
C1G C6G 1.402(3) .
C2G C3G 1.384(3) .
C2G H2G 0.9500 .
C3G C4G 1.392(3) .
C3G H3G 0.9500 .
C4G C5G 1.378(3) .
C4G H4G 0.9500 .
C5G C6G 1.382(3) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C1H C6H 1.373(4) .
C1H C2H 1.393(3) .
C2H C3H 1.391(4) .
C2H H2H 0.9500 .
C3H C4H 1.354(5) .
C3H H3H 0.9500 .
C4H C5H 1.373(4) .
C4H H4H 0.9500 .
C5H C6H 1.402(3) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C1I C2I 1.396(3) .
C1I C6I 1.399(3) .
C2I C3I 1.387(3) .
C2I H2I 0.9500 .
C3I C4I 1.378(4) .
C3I H3I 0.9500 .
C4I C5I 1.381(4) .
C4I H4I 0.9500 .
C5I C6I 1.388(4) .
C5I H5I 0.9500 .
C6I H6I 0.9500 .
O1D C7 1.256(2) .
O2D C7 1.252(2) .
C7 C8 1.563(3) .
C8 C1J 1.540(3) .
C8 C1K 1.543(3) .
C8 C1L 1.543(3) .
C1J C6J 1.380(3) .
C1J C2J 1.400(3) .
C2J C3J 1.381(3) .
C2J H2J 0.9500 .
C3J C4J 1.382(3) .
C3J H3J 0.9500 .
C4J C5J 1.376(3) .
C4J H4J 0.9500 .
C5J C6J 1.397(3) .
C5J H5J 0.9500 .
C6J H6J 0.9500 .
C1K C2K 1.393(3) .
C1K C6K 1.394(3) .
C2K C3K 1.389(4) .
C2K H2K 0.9500 .
C3K C4K 1.374(4) .
C3K H3K 0.9500 .
C4K C5K 1.375(4) .
C4K H4K 0.9500 .
C5K C6K 1.392(3) .
C5K H5K 0.9500 .
C6K H6K 0.9500 .
C1L C6L 1.390(4) .
C1L C2L 1.396(3) .
C2L C3L 1.391(4) .
C2L H2L 0.9500 .
C3L C4L 1.366(5) .
C3L H3L 0.9500 .
C4L C5L 1.385(5) .
C4L H4L 0.9500 .
C5L C6L 1.399(4) .
C5L H5L 0.9500 .
C6L H6L 0.9500 .
O11 C11 1.443(3) .
O11 C41 1.447(2) .
C11 C21 1.525(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C21 C31 1.522(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C31 C41 1.509(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O12 C42 1.443(3) .
O12 C12 1.467(3) .
C12 C22 1.515(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C22 C32 1.487(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C32 C42 1.501(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O13 C43 1.442(3) .
O13 C13 1.444(3) .
C13 C23 1.462(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C23 C33 1.515(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C33 C43 1.560(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C63 C73 1.549(14) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
O14 C54 1.347(5) .
O14 C44 1.457(5) .
O14 C14 1.457(5) .
O14 C84 1.512(6) .
C14 C24 1.488(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C24 C34 1.499(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C34 C44 1.488(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
O15 C45 1.384(12) .
O15 C15 1.515(10) .
C15 C25 1.465(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C25 C35 1.466(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C35 C45 1.481(12) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C55 C65 1.502(12) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C65 C75 1.492(13) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C75 C85 1.491(14) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C18 C28 1.503(11) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C28 C38 1.530(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C38 C48 1.493(13) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O16 C46 1.241(10) .
O16 C16 1.470(11) .
C16 C26 1.474(11) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C26 C36 1.402(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C36 C46 1.506(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O17 C47 1.361(11) .
O17 C17 1.504(13) .
C17 C27 1.481(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C27 C37 1.533(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C37 C47 1.487(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 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 -133.10(18) . . . .
O2A C1 C2 C1A 47.2(2) . . . .
O1A C1 C2 C1C -12.1(2) . . . .
O2A C1 C2 C1C 168.20(16) . . . .
O1A C1 C2 C1B 106.41(19) . . . .
O2A C1 C2 C1B -73.2(2) . . . .
C1C C2 C1A C6A 112.9(2) . . . .
C1B C2 C1A C6A -8.9(3) . . . .
C1 C2 C1A C6A -126.89(19) . . . .
C1C C2 C1A C2A -66.7(2) . . . .
C1B C2 C1A C2A 171.56(17) . . . .
C1 C2 C1A C2A 53.5(2) . . . .
C6A C1A C2A C3A -1.8(3) . . . .
C2 C1A C2A C3A 177.79(18) . . . .
C1A C2A C3A C4A 1.5(3) . . . .
C2A C3A C4A C5A -0.3(3) . . . .
C3A C4A C5A C6A -0.7(3) . . . .
C2A C1A C6A C5A 0.9(3) . . . .
C2 C1A C6A C5A -178.72(18) . . . .
C4A C5A C6A C1A 0.4(3) . . . .
C1A C2 C1B C2B -103.9(2) . . . .
C1C C2 C1B C2B 132.3(2) . . . .
C1 C2 C1B C2B 12.0(3) . . . .
C1A C2 C1B C6B 76.9(2) . . . .
C1C C2 C1B C6B -46.9(2) . . . .
C1 C2 C1B C6B -167.14(18) . . . .
C6B C1B C2B C3B -0.8(3) . . . .
C2 C1B C2B C3B 180.0(2) . . . .
C1B C2B C3B C4B 0.2(4) . . . .
C2B C3B C4B C5B 0.6(4) . . . .
C3B C4B C5B C6B -0.8(4) . . . .
C4B C5B C6B C1B 0.2(3) . . . .
C2B C1B C6B C5B 0.6(3) . . . .
C2 C1B C6B C5B 179.9(2) . . . .
C1A C2 C1C C2C 1.0(3) . . . .
C1B C2 C1C C2C 125.20(19) . . . .
C1 C2 C1C C2C -115.9(2) . . . .
C1A C2 C1C C6C -177.93(17) . . . .
C1B C2 C1C C6C -53.8(2) . . . .
C1 C2 C1C C6C 65.2(2) . . . .
C6C C1C C2C C3C -3.1(3) . . . .
C2 C1C C2C C3C 177.93(18) . . . .
C1C C2C C3C C4C 0.8(3) . . . .
C2C C3C C4C C5C 1.4(3) . . . .
C3C C4C C5C C6C -1.4(3) . . . .
C4C C5C C6C C1C -1.0(3) . . . .
C2C C1C C6C C5C 3.2(3) . . . .
C2 C1C C6C C5C -177.76(19) . . . .
O1B C3 C4 C1F 111.5(2) . . . .
O2B C3 C4 C1F -69.0(2) . . . .
O1B C3 C4 C1D -125.98(19) . . . .
O2B C3 C4 C1D 53.6(2) . . . .
O1B C3 C4 C1E -5.5(3) . . . .
O2B C3 C4 C1E 174.01(17) . . . .
C1F C4 C1D C6D -2.6(3) . . . .
C1E C4 C1D C6D 116.9(3) . . . .
C3 C4 C1D C6D -121.8(2) . . . .
C1F C4 C1D C2D 174.72(18) . . . .
C1E C4 C1D C2D -65.7(2) . . . .
C3 C4 C1D C2D 55.6(2) . . . .
C6D C1D C2D C3D 0.0(3) . . . .
C4 C1D C2D C3D -177.56(19) . . . .
C1D C2D C3D C4D -0.7(4) . . . .
C2D C3D C4D C5D 0.5(4) . . . .
C3D C4D C5D C6D 0.3(5) . . . .
C2D C1D C6D C5D 0.9(4) . . . .
C4 C1D C6D C5D 178.2(3) . . . .
C4D C5D C6D C1D -1.1(5) . . . .
C1F C4 C1E C6E 112.2(2) . . . .
C1D C4 C1E C6E -12.4(3) . . . .
C3 C4 C1E C6E -128.5(2) . . . .
C1F C4 C1E C2E -61.7(2) . . . .
C1D C4 C1E C2E 173.69(18) . . . .
C3 C4 C1E C2E 57.6(3) . . . .
C6E C1E C2E C3E 0.8(3) . . . .
C4 C1E C2E C3E 175.0(2) . . . .
C1E C2E C3E C4E -0.4(4) . . . .
C2E C3E C4E C5E 0.1(4) . . . .
C3E C4E C5E C6E -0.1(4) . . . .
C4E C5E C6E C1E 0.4(4) . . . .
C2E C1E C6E C5E -0.8(3) . . . .
C4 C1E C6E C5E -174.8(2) . . . .
C1D C4 C1F C6F -119.0(2) . . . .
C1E C4 C1F C6F 118.4(2) . . . .
C3 C4 C1F C6F -2.9(2) . . . .
C1D C4 C1F C2F 66.7(2) . . . .
C1E C4 C1F C2F -56.0(2) . . . .
C3 C4 C1F C2F -177.27(17) . . . .
C6F C1F C2F C3F 1.0(3) . . . .
C4 C1F C2F C3F 175.66(19) . . . .
C1F C2F C3F C4F 0.1(3) . . . .
C2F C3F C4F C5F -1.1(3) . . . .
C3F C4F C5F C6F 1.1(3) . . . .
C2F C1F C6F C5F -1.1(3) . . . .
C4 C1F C6F C5F -175.45(18) . . . .
C4F C5F C6F C1F 0.0(3) . . . .
O2C C5 C6 C1G 119.3(2) . . . .
O1C C5 C6 C1G -61.5(2) . . . .
O2C C5 C6 C1H -120.1(2) . . . .
O1C C5 C6 C1H 59.1(2) . . . .
O2C C5 C6 C1I 1.7(3) . . . .
O1C C5 C6 C1I -179.10(17) . . . .
C1H C6 C1G C2G 53.0(3) . . . .
C1I C6 C1G C2G -69.4(2) . . . .
C5 C6 C1G C2G 167.27(19) . . . .
C1H C6 C1G C6G -132.1(2) . . . .
C1I C6 C1G C6G 105.4(2) . . . .
C5 C6 C1G C6G -17.8(3) . . . .
C6G C1G C2G C3G 2.9(3) . . . .
C6 C1G C2G C3G 178.0(2) . . . .
C1G C2G C3G C4G -2.2(3) . . . .
C2G C3G C4G C5G 0.1(4) . . . .
C3G C4G C5G C6G 1.3(4) . . . .
C4G C5G C6G C1G -0.6(4) . . . .
C2G C1G C6G C5G -1.5(3) . . . .
C6 C1G C6G C5G -176.4(2) . . . .
C1G C6 C1H C6H 18.9(3) . . . .
C1I C6 C1H C6H 137.5(2) . . . .
C5 C6 C1H C6H -99.0(2) . . . .
C1G C6 C1H C2H -166.1(2) . . . .
C1I C6 C1H C2H -47.5(3) . . . .
C5 C6 C1H C2H 76.0(2) . . . .
C6H C1H C2H C3H -1.8(4) . . . .
C6 C1H C2H C3H -177.0(2) . . . .
C1H C2H C3H C4H 0.8(4) . . . .
C2H C3H C4H C5H 0.2(4) . . . .
C3H C4H C5H C6H -0.3(4) . . . .
C2H C1H C6H C5H 1.7(3) . . . .
C6 C1H C6H C5H 176.8(2) . . . .
C4H C5H C6H C1H -0.7(4) . . . .
C1G C6 C1I C2I -77.5(2) . . . .
C1H C6 C1I C2I 159.2(2) . . . .
C5 C6 C1I C2I 42.4(3) . . . .
C1G C6 C1I C6I 94.1(2) . . . .
C1H C6 C1I C6I -29.2(3) . . . .
C5 C6 C1I C6I -146.0(2) . . . .
C6I C1I C2I C3I 2.1(3) . . . .
C6 C1I C2I C3I 174.0(2) . . . .
C1I C2I C3I C4I -0.8(4) . . . .
C2I C3I C4I C5I -0.8(5) . . . .
C3I C4I C5I C6I 1.0(5) . . . .
C4I C5I C6I C1I 0.3(4) . . . .
C2I C1I C6I C5I -1.8(4) . . . .
C6 C1I C6I C5I -173.8(2) . . . .
O2D C7 C8 C1J -142.17(19) . . . .
O1D C7 C8 C1J 39.5(2) . . . .
O2D C7 C8 C1K 98.5(2) . . . .
O1D C7 C8 C1K -79.8(2) . . . .
O2D C7 C8 C1L -21.2(3) . . . .
O1D C7 C8 C1L 160.48(19) . . . .
C1K C8 C1J C6J -14.5(3) . . . .
C1L C8 C1J C6J 109.0(2) . . . .
C7 C8 C1J C6J -131.8(2) . . . .
C1K C8 C1J C2J 165.01(19) . . . .
C1L C8 C1J C2J -71.4(2) . . . .
C7 C8 C1J C2J 47.7(2) . . . .
C6J C1J C2J C3J 0.3(3) . . . .
C8 C1J C2J C3J -179.32(19) . . . .
C1J C2J C3J C4J 0.5(3) . . . .
C2J C3J C4J C5J -1.4(3) . . . .
C3J C4J C5J C6J 1.7(4) . . . .
C2J C1J C6J C5J 0.0(3) . . . .
C8 C1J C6J C5J 179.5(2) . . . .
C4J C5J C6J C1J -1.0(4) . . . .
C1J C8 C1K C2K 89.3(2) . . . .
C1L C8 C1K C2K -35.2(3) . . . .
C7 C8 C1K C2K -154.13(18) . . . .
C1J C8 C1K C6K -87.3(2) . . . .
C1L C8 C1K C6K 148.2(2) . . . .
C7 C8 C1K C6K 29.2(2) . . . .
C6K C1K C2K C3K -0.3(3) . . . .
C8 C1K C2K C3K -177.1(2) . . . .
C1K C2K C3K C4K 0.5(4) . . . .
C2K C3K C4K C5K -0.2(4) . . . .
C3K C4K C5K C6K -0.2(3) . . . .
C4K C5K C6K C1K 0.4(3) . . . .
C2K C1K C6K C5K -0.1(3) . . . .
C8 C1K C6K C5K 176.7(2) . . . .
C1J C8 C1L C6L 4.1(3) . . . .
C1K C8 C1L C6L 128.2(2) . . . .
C7 C8 C1L C6L -113.6(2) . . . .
C1J C8 C1L C2L -177.1(2) . . . .
C1K C8 C1L C2L -53.1(3) . . . .
C7 C8 C1L C2L 65.2(3) . . . .
C6L C1L C2L C3L 2.5(4) . . . .
C8 C1L C2L C3L -176.4(2) . . . .
C1L C2L C3L C4L 0.2(5) . . . .
C2L C3L C4L C5L -2.4(5) . . . .
C3L C4L C5L C6L 1.9(5) . . . .
C2L C1L C6L C5L -3.0(4) . . . .
C8 C1L C6L C5L 175.8(2) . . . .
C4L C5L C6L C1L 0.8(5) . . . .
C41 O11 C11 C21 -23.6(2) . . . .
O11 C11 C21 C31 0.8(2) . . . .
C11 C21 C31 C41 20.8(2) . . . .
C11 O11 C41 C31 37.0(2) . . . .
C21 C31 C41 O11 -35.2(2) . . . .
C42 O12 C12 C22 -6.5(2) . . . .
O12 C12 C22 C32 26.6(3) . . . .
C12 C22 C32 C42 -35.6(3) . . . .
C12 O12 C42 C32 -16.0(2) . . . .
C22 C32 C42 O12 32.0(3) . . . .
C43 O13 C13 C23 36.3(3) . . . .
O13 C13 C23 C33 -22.1(4) . . . .
C13 C23 C33 C43 0.5(4) . . . .
C13 O13 C43 C33 -34.6(3) . . . .
C23 C33 C43 O13 21.0(3) . . . .
C54 O14 C14 C24 -79.0(7) . . . .
C44 O14 C14 C24 12.8(5) . . . .
C84 O14 C14 C24 43.1(5) . . . .
O14 C14 C24 C34 -31.4(5) . . . .
C14 C24 C34 C44 39.0(5) . . . .
C54 O14 C44 C34 47.9(5) . . . .
C14 O14 C44 C34 11.3(5) . . . .
C84 O14 C44 C34 -53.1(5) . . . .
C24 C34 C44 O14 -30.8(5) . . . .
C45 O15 C15 C25 23.8(18) . . . .
O15 C15 C25 C35 -20.6(18) . . . .
C15 C25 C35 C45 10(2) . . . .
C15 O15 C45 C35 -19(2) . . . .
C25 C35 C45 O15 6(2) . . . .
C55 C65 C75 C85 35.7(17) . . . .
C18 C28 C38 C48 2.8(14) . . . .
C46 O16 C16 C26 27.3(14) . . . .
C46 O16 C16 C36 -1.5(9) . . . .
O16 C16 C26 C36 -44.2(10) . . . .
C16 C26 C36 C46 45.0(10) . . . .
O16 C16 C36 C26 135.3(11) . . . .
C26 C16 C36 C46 -134.1(10) . . . .
O16 C16 C36 C46 1.2(8) . . . .
C16 O16 C46 C36 2.1(13) . . . .
C26 C36 C46 O16 -32.7(12) . . . .
C16 C36 C46 O16 -1.5(9) . . . .
C47 O17 C17 C27 -58.1(10) . . . .
O17 C17 C27 C37 51.9(9) . . . .
C17 C27 C37 C47 -28.2(10) . . . .
C17 O17 C47 C37 34.9(12) . . . .
C27 C37 C47 O17 -4.9(14) . . . .
