#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544008.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_1544008
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         'C49 H54 Cl2 Mn2 O10'
_chemical_formula_sum            'C49 H54 Cl2 Mn2 O10'
_chemical_formula_weight         983.70
_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                 93.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.615(3)
_cell_length_b                   25.662(8)
_cell_length_c                   18.788(6)
_cell_measurement_reflns_used    33428
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      2
_cell_volume                     4625(3)
_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      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80500
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         35.08
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         20424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.038P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                14310
_reflns_number_total             20424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-458-464-1.txt
_cod_data_source_block           1
_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               1544008
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 0.590274(15) 0.221932(6) 0.139384(8) 0.00964(3) Uani 1 1 d . A .
Mn2 Mn 0.613445(15) 0.230669(5) 0.330074(8) 0.00867(3) Uani 1 1 d . . .
Cl1 Cl 0.77764(3) 0.221290(10) 0.234002(13) 0.01462(5) Uani 1 1 d . . .
Cl2 Cl 0.79321(3) 0.225876(10) 0.425209(13) 0.01764(5) Uani 1 1 d . . .
O1A O 0.47389(8) 0.28708(3) 0.16816(4) 0.01435(14) Uani 1 1 d . . .
O2A O 0.52744(8) 0.29810(3) 0.28465(4) 0.01567(15) Uani 1 1 d . . .
C1 C 0.47296(10) 0.31246(4) 0.22517(5) 0.01167(18) Uani 1 1 d . . .
C2 C 0.39375(10) 0.36548(4) 0.22545(5) 0.01047(17) Uani 1 1 d . . .
C1A C 0.39338(10) 0.39387(4) 0.15305(5) 0.01171(18) Uani 1 1 d . . .
C2A C 0.34519(11) 0.36934(4) 0.08956(6) 0.0157(2) Uani 1 1 d . . .
H2A H 0.3158 0.3340 0.0906 0.019 Uiso 1 1 calc R . .
C3A C 0.33975(11) 0.39601(5) 0.02513(6) 0.0196(2) Uani 1 1 d . . .
H3A H 0.3101 0.3784 -0.0178 0.024 Uiso 1 1 calc R . .
C4A C 0.37736(11) 0.44818(5) 0.02303(6) 0.0207(2) Uani 1 1 d . . .
H4A H 0.3726 0.4664 -0.0211 0.025 Uiso 1 1 calc R . .
C5A C 0.42171(11) 0.47333(4) 0.08538(6) 0.0184(2) Uani 1 1 d . . .
H5A H 0.4462 0.5092 0.0844 0.022 Uiso 1 1 calc R . .
C6A C 0.43066(10) 0.44632(4) 0.14963(6) 0.01427(19) Uani 1 1 d . . .
H6A H 0.4628 0.4639 0.1921 0.017 Uiso 1 1 calc R . .
C1B C 0.46496(10) 0.39954(4) 0.28427(5) 0.01272(18) Uani 1 1 d . . .
C2B C 0.60864(11) 0.40821(4) 0.28385(6) 0.0188(2) Uani 1 1 d . . .
H2B H 0.6603 0.3909 0.2496 0.023 Uiso 1 1 calc R . .
C3B C 0.67672(12) 0.44160(5) 0.33256(7) 0.0251(3) Uani 1 1 d . . .
H3B H 0.7743 0.4470 0.3315 0.030 Uiso 1 1 calc R . .
C4B C 0.60254(13) 0.46712(5) 0.38286(7) 0.0263(3) Uani 1 1 d . . .
H4B H 0.6486 0.4906 0.4157 0.032 Uiso 1 1 calc R . .
C5B C 0.46154(13) 0.45820(4) 0.38480(6) 0.0216(2) Uani 1 1 d . . .
H5B H 0.4108 0.4750 0.4199 0.026 Uiso 1 1 calc R . .
C6B C 0.39271(11) 0.42466(4) 0.33571(6) 0.0157(2) Uani 1 1 d . . .
H6B H 0.2954 0.4190 0.3375 0.019 Uiso 1 1 calc R . .
C1C C 0.24127(10) 0.35365(4) 0.24182(5) 0.01079(17) Uani 1 1 d . . .
C2C C 0.20555(10) 0.31033(4) 0.28170(5) 0.01265(18) Uani 1 1 d . . .
H2C H 0.2755 0.2860 0.2973 0.015 Uiso 1 1 calc R . .
C3C C 0.06860(11) 0.30254(4) 0.29870(6) 0.0157(2) Uani 1 1 d . . .
H3C H 0.0457 0.2728 0.3256 0.019 Uiso 1 1 calc R . .
C4C C -0.03502(11) 0.33791(4) 0.27676(6) 0.0171(2) Uani 1 1 d . . .
H4C H -0.1284 0.3326 0.2887 0.021 Uiso 1 1 calc R . .
C5C C -0.00060(11) 0.38103(4) 0.23720(6) 0.0176(2) Uani 1 1 d . . .
H5C H -0.0707 0.4055 0.2221 0.021 Uiso 1 1 calc R . .
C6C C 0.13609(11) 0.38866(4) 0.21947(6) 0.01478(19) Uani 1 1 d . . .
H6C H 0.1581 0.4181 0.1918 0.018 Uiso 1 1 calc R . .
O1B O 0.47439(8) 0.16304(3) 0.18618(4) 0.01545(15) Uani 1 1 d . . .
O2B O 0.49970(7) 0.16386(3) 0.30529(4) 0.01413(14) Uani 1 1 d . . .
C3 C 0.45822(10) 0.14398(4) 0.24619(5) 0.01065(17) Uani 1 1 d . . .
C4 C 0.37865(10) 0.09110(4) 0.24976(5) 0.00938(17) Uani 1 1 d . . .
C1D C 0.37221(10) 0.06406(4) 0.17637(5) 0.01083(17) Uani 1 1 d . . .
C2D C 0.43174(10) 0.01537(4) 0.16600(5) 0.01385(19) Uani 1 1 d . . .
H2D H 0.4801 -0.0019 0.2050 0.017 Uiso 1 1 calc R . .
C3D C 0.42128(11) -0.00835(4) 0.09910(6) 0.0192(2) Uani 1 1 d . . .
H3D H 0.4637 -0.0413 0.0927 0.023 Uiso 1 1 calc R . .
C4D C 0.34960(11) 0.01576(5) 0.04198(6) 0.0193(2) Uani 1 1 d . . .
H4D H 0.3428 -0.0004 -0.0036 0.023 Uiso 1 1 calc R . .
C5D C 0.28756(11) 0.06396(4) 0.05180(5) 0.0174(2) Uani 1 1 d . . .
H5D H 0.2371 0.0806 0.0129 0.021 Uiso 1 1 calc R . .
C6D C 0.29907(10) 0.08778(4) 0.11802(5) 0.01351(19) Uani 1 1 d . . .
H6D H 0.2566 0.1208 0.1240 0.016 Uiso 1 1 calc R . .
C1E C 0.45716(10) 0.05721(4) 0.30650(5) 0.01014(17) Uani 1 1 d . . .
C2E C 0.38910(10) 0.02845(4) 0.35616(5) 0.01224(18) Uani 1 1 d . . .
H2E H 0.2909 0.0314 0.3578 0.015 Uiso 1 1 calc R . .
C3E C 0.46317(11) -0.00468(4) 0.40363(5) 0.01505(19) Uani 1 1 d . . .
H3E H 0.4151 -0.0241 0.4373 0.018 Uiso 1 1 calc R . .
C4E C 0.60595(11) -0.00949(4) 0.40214(6) 0.0164(2) Uani 1 1 d . . .
H4E H 0.6562 -0.0322 0.4344 0.020 Uiso 1 1 calc R . .
C5E C 0.67539(11) 0.01922(4) 0.35299(6) 0.0170(2) Uani 1 1 d . . .
H5E H 0.7736 0.0162 0.3516 0.020 Uiso 1 1 calc R . .
C6E C 0.60189(10) 0.05230(4) 0.30604(5) 0.01406(19) Uani 1 1 d . . .
H6E H 0.6506 0.0720 0.2729 0.017 Uiso 1 1 calc R . .
C1F C 0.22786(10) 0.10174(4) 0.27013(5) 0.01005(17) Uani 1 1 d . . .
C2F C 0.12228(10) 0.06669(4) 0.24845(5) 0.01314(18) Uani 1 1 d . . .
H2F H 0.1432 0.0380 0.2191 0.016 Uiso 1 1 calc R . .
C3F C -0.01294(10) 0.07298(4) 0.26906(6) 0.01429(19) Uani 1 1 d . . .
H3F H -0.0832 0.0486 0.2540 0.017 Uiso 1 1 calc R . .
C4F C -0.04518(11) 0.11484(4) 0.31153(6) 0.01545(19) Uani 1 1 d . . .
H4F H -0.1373 0.1193 0.3258 0.019 Uiso 1 1 calc R . .
C5F C 0.05830(11) 0.15000(4) 0.33290(6) 0.0177(2) Uani 1 1 d . . .
H5F H 0.0365 0.1789 0.3616 0.021 Uiso 1 1 calc R . .
C6F C 0.19386(11) 0.14361(4) 0.31294(6) 0.0155(2) Uani 1 1 d . . .
H6F H 0.2639 0.1679 0.3286 0.019 Uiso 1 1 calc R . .
O10 O 0.45520(8) 0.20698(3) 0.03966(4) 0.01612(15) Uani 1 1 d . . .
H1O H 0.4021 0.2304 0.0194 0.024 Uiso 1 1 d R . .
C10 C 0.52248(12) 0.17807(5) -0.01381(6) 0.0232(2) Uani 1 1 d . . .
H10A H 0.5862 0.2011 -0.0386 0.028 Uiso 1 1 calc R . .
H10B H 0.4520 0.1639 -0.0496 0.028 Uiso 1 1 calc R . .
C20 C 0.60258(12) 0.13458(5) 0.02256(6) 0.0217(2) Uani 1 1 d . . .
H20A H 0.5379 0.1102 0.0444 0.026 Uiso 1 1 calc R . .
H20B H 0.6547 0.1151 -0.0125 0.026 Uiso 1 1 calc R . .
O20 O 0.69739(8) 0.15646(3) 0.07652(4) 0.01553(15) Uani 1 1 d . . .
C30 C 0.77670(13) 0.11687(5) 0.11442(6) 0.0238(2) Uani 1 1 d . . .
H30A H 0.8405 0.1331 0.1508 0.036 Uiso 1 1 calc R . .
H30B H 0.8305 0.0972 0.0810 0.036 Uiso 1 1 calc R . .
H30C H 0.7134 0.0932 0.1374 0.036 Uiso 1 1 calc R . .
O30 O 0.71773(8) 0.27129(3) 0.07325(4) 0.01484(15) Uani 1 1 d . . .
H30 H 0.8004 0.2605 0.0666 0.022 Uiso 1 1 d R A .
C40 C 0.72830(18) 0.32777(7) 0.07841(9) 0.0147(4) Uiso 0.590(3) 1 d P A 1
H40A H 0.6425 0.3417 0.0977 0.018 Uiso 0.590(3) 1 calc PR A 1
H40B H 0.8079 0.3369 0.1123 0.018 Uiso 0.590(3) 1 calc PR A 1
C40Z C 0.66359(12) 0.30756(4) 0.02173(6) 0.0174(6) Uiso 0.410(3) 1 d P A 2
H40C H 0.5720 0.3197 0.0362 0.021 Uiso 0.410(3) 1 calc PR A 2
H40D H 0.6470 0.2891 -0.0243 0.021 Uiso 0.410(3) 1 calc PR A 2
C50 C 0.74746(12) 0.35221(4) 0.01019(6) 0.0228(2) Uani 1 1 d R . .
H50A H 0.6663 0.3441 -0.0228 0.027 Uiso 0.59 1 d P . .
H50B H 0.7515 0.3903 0.0170 0.027 Uiso 0.59 1 d P . .
H50C H 0.7711 0.3700 0.0559 0.027 Uiso 0.41 1 d P . .
H50D H 0.6951 0.3769 -0.0222 0.027 Uiso 0.41 1 d P . .
O40 O 0.87073(9) 0.33563(3) -0.02108(5) 0.02445(19) Uani 1 1 d . A .
C60 C 0.99079(13) 0.36631(5) -0.00244(7) 0.0250(3) Uani 1 1 d . . .
H60A H 1.0707 0.3522 -0.0258 0.038 Uiso 1 1 calc R A .
H60B H 1.0105 0.3656 0.0494 0.038 Uiso 1 1 calc R . .
H60C H 0.9739 0.4023 -0.0181 0.038 Uiso 1 1 calc R . .
O50 O 0.45097(7) 0.24811(3) 0.40756(4) 0.01331(14) Uani 1 1 d . . .
H50 H 0.4227 0.2232 0.4336 0.020 Uiso 1 1 d R . .
C70 C 0.43412(12) 0.29690(4) 0.44313(6) 0.0163(2) Uani 1 1 d . . .
H70A H 0.3356 0.3006 0.4545 0.020 Uiso 1 1 calc R . .
H70B H 0.4556 0.3256 0.4104 0.020 Uiso 1 1 calc R . .
C80 C 0.52576(11) 0.30205(4) 0.51069(6) 0.0166(2) Uani 1 1 d . . .
H80A H 0.6243 0.2961 0.5007 0.020 Uiso 1 1 calc R . .
H80B H 0.5176 0.3376 0.5304 0.020 Uiso 1 1 calc R . .
O60 O 0.48351(8) 0.26468(3) 0.56083(4) 0.01767(15) Uani 1 1 d . . .
C90 C 0.57495(13) 0.26223(5) 0.62365(6) 0.0247(2) Uani 1 1 d . . .
H90A H 0.6696 0.2543 0.6106 0.037 Uiso 1 1 calc R . .
H90B H 0.5433 0.2349 0.6552 0.037 Uiso 1 1 calc R . .
H90C H 0.5748 0.2959 0.6484 0.037 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O1A Mn1 O1B 99.06(4) . .
O1A Mn1 O30 90.80(4) . .
O1B Mn1 O30 168.08(3) . .
O1A Mn1 O10 93.61(3) . .
O1B Mn1 O10 86.16(3) . .
O30 Mn1 O10 86.55(4) . .
O1A Mn1 O20 164.49(3) . .
O1B Mn1 O20 87.64(4) . .
O30 Mn1 O20 81.20(4) . .
O10 Mn1 O20 72.78(3) . .
O1A Mn1 Cl1 101.37(3) . .
O1B Mn1 Cl1 94.38(3) . .
O30 Mn1 Cl1 90.19(3) . .
O10 Mn1 Cl1 164.72(2) . .
O20 Mn1 Cl1 91.97(3) . .
O2B Mn2 O2A 114.10(4) . .
O2B Mn2 O50 86.04(3) . .
O2A Mn2 O50 79.96(3) . .
O2B Mn2 Cl2 117.85(3) . .
O2A Mn2 Cl2 126.48(3) . .
O50 Mn2 Cl2 91.42(3) . .
O2B Mn2 Cl1 96.21(3) . .
O2A Mn2 Cl1 92.12(3) . .
O50 Mn2 Cl1 171.99(2) . .
Cl2 Mn2 Cl1 94.29(3) . .
Mn1 Cl1 Mn2 93.11(3) . .
C1 O1A Mn1 131.86(7) . .
C1 O2A Mn2 137.75(7) . .
O1A C1 O2A 125.48(9) . .
O1A C1 C2 119.19(9) . .
O2A C1 C2 115.28(9) . .
C1B C2 C1A 109.91(8) . .
C1B C2 C1C 110.55(8) . .
C1A C2 C1C 108.80(8) . .
C1B C2 C1 107.79(8) . .
C1A C2 C1 112.39(8) . .
C1C C2 C1 107.38(8) . .
C6A C1A C2A 117.76(9) . .
C6A C1A C2 120.72(9) . .
C2A C1A C2 121.32(9) . .
C3A C2A C1A 120.81(10) . .
C3A C2A H2A 119.6 . .
C1A C2A H2A 119.6 . .
C4A C3A C2A 120.37(11) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C5A C4A C3A 119.56(10) . .
C5A C4A H4A 120.2 . .
C3A C4A H4A 120.2 . .
C4A C5A C6A 120.11(10) . .
C4A C5A H5A 119.9 . .
C6A C5A H5A 119.9 . .
C5A C6A C1A 121.35(10) . .
C5A C6A H6A 119.3 . .
C1A C6A H6A 119.3 . .
C6B C1B C2B 118.12(10) . .
C6B C1B C2 123.16(9) . .
C2B C1B C2 118.62(9) . .
C3B C2B C1B 121.12(11) . .
C3B C2B H2B 119.4 . .
C1B C2B H2B 119.4 . .
C2B C3B C4B 120.04(11) . .
C2B C3B H3B 120.0 . .
C4B C3B H3B 120.0 . .
C5B C4B C3B 119.49(11) . .
C5B C4B H4B 120.3 . .
C3B C4B H4B 120.3 . .
C4B C5B C6B 120.56(11) . .
C4B C5B H5B 119.7 . .
C6B C5B H5B 119.7 . .
C1B C6B C5B 120.65(10) . .
C1B C6B H6B 119.7 . .
C5B C6B H6B 119.7 . .
C6C C1C C2C 118.30(9) . .
C6C C1C C2 119.37(9) . .
C2C C1C C2 122.24(9) . .
C3C C2C C1C 120.60(9) . .
C3C C2C H2C 119.7 . .
C1C C2C H2C 119.7 . .
C4C C3C C2C 120.61(10) . .
C4C C3C H3C 119.7 . .
C2C C3C H3C 119.7 . .
C5C C4C C3C 119.22(10) . .
C5C C4C H4C 120.4 . .
C3C C4C H4C 120.4 . .
C4C C5C C6C 120.31(10) . .
C4C C5C H5C 119.8 . .
C6C C5C H5C 119.8 . .
C5C C6C C1C 120.95(9) . .
C5C C6C H6C 119.5 . .
C1C C6C H6C 119.5 . .
C3 O1B Mn1 139.50(7) . .
C3 O2B Mn2 131.57(6) . .
O1B C3 O2B 125.81(9) . .
O1B C3 C4 118.08(9) . .
O2B C3 C4 116.11(8) . .
C1E C4 C1D 110.76(8) . .
C1E C4 C1F 110.67(8) . .
C1D C4 C1F 108.61(8) . .
C1E C4 C3 107.65(8) . .
C1D C4 C3 110.05(8) . .
C1F C4 C3 109.09(7) . .
C2D C1D C6D 117.99(9) . .
C2D C1D C4 122.48(9) . .
C6D C1D C4 119.48(9) . .
C1D C2D C3D 120.82(10) . .
C1D C2D H2D 119.6 . .
C3D C2D H2D 119.6 . .
C4D C3D C2D 120.42(10) . .
C4D C3D H3D 119.8 . .
C2D C3D H3D 119.8 . .
C3D C4D C5D 119.41(10) . .
C3D C4D H4D 120.3 . .
C5D C4D H4D 120.3 . .
C6D C5D C4D 120.21(10) . .
C6D C5D H5D 119.9 . .
C4D C5D H5D 119.9 . .
C5D C6D C1D 121.13(10) . .
C5D C6D H6D 119.4 . .
C1D C6D H6D 119.4 . .
C2E C1E C6E 118.13(9) . .
C2E C1E C4 122.44(9) . .
C6E C1E C4 119.32(8) . .
C1E C2E C3E 120.74(9) . .
C1E C2E H2E 119.6 . .
C3E C2E H2E 119.6 . .
C4E C3E C2E 120.51(9) . .
C4E C3E H3E 119.7 . .
C2E C3E H3E 119.7 . .
C3E C4E C5E 119.35(10) . .
C3E C4E H4E 120.3 . .
C5E C4E H4E 120.3 . .
C6E C5E C4E 120.15(10) . .
C6E C5E H5E 119.9 . .
C4E C5E H5E 119.9 . .
C5E C6E C1E 121.12(9) . .
C5E C6E H6E 119.4 . .
C1E C6E H6E 119.4 . .
C6F C1F C2F 118.06(9) . .
C6F C1F C4 122.59(9) . .
C2F C1F C4 119.25(8) . .
C3F C2F C1F 121.26(9) . .
C3F C2F H2F 119.4 . .
C1F C2F H2F 119.4 . .
C4F C3F C2F 120.01(9) . .
C4F C3F H3F 120.0 . .
C2F C3F H3F 120.0 . .
C5F C4F C3F 119.24(9) . .
C5F C4F H4F 120.4 . .
C3F C4F H4F 120.4 . .
C4F C5F C6F 120.93(10) . .
C4F C5F H5F 119.5 . .
C6F C5F H5F 119.5 . .
C5F C6F C1F 120.50(10) . .
C5F C6F H6F 119.8 . .
C1F C6F H6F 119.8 . .
C10 O10 Mn1 114.22(7) . .
C10 O10 H1O 109.5 . .
Mn1 O10 H1O 122.9 . .
O10 C10 C20 107.95(9) . .
O10 C10 H10A 110.1 . .
C20 C10 H10A 110.1 . .
O10 C10 H10B 110.1 . .
C20 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
O20 C20 C10 108.33(9) . .
O20 C20 H20A 110.0 . .
C10 C20 H20A 110.0 . .
O20 C20 H20B 110.0 . .
C10 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
C30 O20 C20 111.49(9) . .
C30 O20 Mn1 119.87(7) . .
C20 O20 Mn1 111.05(6) . .
O20 C30 H30A 109.5 . .
O20 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O20 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C40Z O30 C40 53.98(9) . .
C40Z O30 Mn1 124.78(6) . .
C40 O30 Mn1 125.01(8) . .
C40Z O30 H30 114.4 . .
C40 O30 H30 105.7 . .
Mn1 O30 H30 116.9 . .
C50 C40 O30 112.60(12) . .
C50 C40 H40A 109.1 . .
O30 C40 H40A 109.1 . .
C50 C40 H40B 109.1 . .
O30 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
O30 C40Z C50 116.52(6) . .
O30 C40Z H40C 108.2 . .
C50 C40Z H40C 108.2 . .
O30 C40Z H40D 108.2 . .
C50 C40Z H40D 108.2 . .
H40C C40Z H40D 107.3 . .
O40 C50 C40Z 108.53(5) . .
O40 C50 C40 113.26(11) . .
O40 C50 H50A 108.9 . .
C40 C50 H50A 108.8 . .
O40 C50 H50B 108.8 . .
C40 C50 H50B 108.7 . .
H50A C50 H50B 108.2 . .
O40 C50 H50C 110.4 . .
C40Z C50 H50C 109.8 . .
H50A C50 H50C 140.5 . .
O40 C50 H50D 109.8 . .
C40Z C50 H50D 109.8 . .
H50C C50 H50D 108.5 . .
C60 O40 C50 114.70(9) . .
O40 C60 H60A 109.5 . .
O40 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O40 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C70 O50 Mn2 125.48(6) . .
C70 O50 H50 109.5 . .
Mn2 O50 H50 118.7 . .
O50 C70 C80 113.13(9) . .
O50 C70 H70A 109.0 . .
C80 C70 H70A 109.0 . .
O50 C70 H70B 109.0 . .
C80 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
O60 C80 C70 108.84(9) . .
O60 C80 H80A 109.9 . .
C70 C80 H80A 109.9 . .
O60 C80 H80B 109.9 . .
C70 C80 H80B 109.9 . .
H80A C80 H80B 108.3 . .
C80 O60 C90 112.99(9) . .
O60 C90 H90A 109.5 . .
O60 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
O60 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1A 2.1028(8) .
Mn1 O1B 2.1051(8) .
Mn1 O30 2.2039(9) .
Mn1 O10 2.2391(11) .
Mn1 O20 2.3333(9) .
Mn1 Cl1 2.4434(9) .
Mn2 O2B 2.0696(9) .
Mn2 O2A 2.0762(9) .
Mn2 O50 2.2515(10) .
Mn2 Cl2 2.4036(9) .
Mn2 Cl1 2.4892(9) .
O1A C1 1.2542(12) .
O2A C1 1.2566(13) .
C1 C2 1.5596(14) .
C2 C1B 1.5332(15) .
C2 C1A 1.5429(14) .
C2 C1C 1.5484(14) .
C1A C6A 1.3955(14) .
C1A C2A 1.3993(15) .
C2A C3A 1.3885(15) .
C2A H2A 0.9500 .
C3A C4A 1.3881(17) .
C3A H3A 0.9500 .
C4A C5A 1.3794(17) .
C4A H4A 0.9500 .
C5A C6A 1.3896(15) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C6B 1.3870(14) .
C1B C2B 1.3999(15) .
C2B C3B 1.3853(16) .
C2B H2B 0.9500 .
C3B C4B 1.3866(18) .
C3B H3B 0.9500 .
C4B C5B 1.3778(18) .
C4B H4B 0.9500 .
C5B C6B 1.3952(16) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.3959(14) .
C1C C2C 1.3964(14) .
C2C C3C 1.3903(14) .
C2C H2C 0.9500 .
C3C C4C 1.3894(15) .
C3C H3C 0.9500 .
C4C C5C 1.3857(15) .
C4C H4C 0.9500 .
C5C C6C 1.3914(15) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O1B C3 1.2485(12) .
O2B C3 1.2617(12) .
C3 C4 1.5614(13) .
C4 C1E 1.5341(14) .
C4 C1D 1.5410(14) .
C4 C1F 1.5487(14) .
C1D C2D 1.3937(14) .
C1D C6D 1.4007(15) .
C2D C3D 1.3941(15) .
C2D H2D 0.9500 .
C3D C4D 1.3816(16) .
C3D H3D 0.9500 .
C4D C5D 1.3910(16) .
C4D H4D 0.9500 .
C5D C6D 1.3839(15) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C2E 1.3880(13) .
C1E C6E 1.3979(14) .
C2E C3E 1.3925(14) .
C2E H2E 0.9500 .
C3E C4E 1.3806(15) .
C3E H3E 0.9500 .
C4E C5E 1.3876(15) .
C4E H4E 0.9500 .
C5E C6E 1.3833(15) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.3942(14) .
C1F C2F 1.3961(14) .
C2F C3F 1.3910(14) .
C2F H2F 0.9500 .
C3F C4F 1.3857(15) .
C3F H3F 0.9500 .
C4F C5F 1.3824(15) .
C4F H4F 0.9500 .
C5F C6F 1.3903(15) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O10 C10 1.4375(13) .
O10 H1O 0.8600 .
C10 C20 1.4947(17) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C20 O20 1.4311(14) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O20 C30 1.4307(14) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O30 C40Z 1.4162(14) .
O30 C40 1.4555(19) .
O30 H30 0.8596 .
C40 C50 1.450(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40Z C50 1.4261 .
C40Z H40C 0.9900 .
C40Z H40D 0.9900 .
C50 O40 1.4233(13) .
C50 H50A 0.9854 .
C50 H50B 0.9863 .
C50 H50C 0.9850 .
C50 H50D 0.9918 .
O40 C60 1.4213(15) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O50 C70 1.4335(13) .
O50 H50 0.8600 .
C70 C80 1.5009(16) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C80 O60 1.4228(13) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
O60 C90 1.4243(15) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H1O Cl2 0.86 2.29 3.0924(11) 155.7 4_565
O30 H30 O60 0.86 1.88 2.7420(13) 174.8 4_665
O50 H50 O40 0.86 1.82 2.6741(12) 171.9 4_566
C5F H5F Cl2 0.95 2.95 3.7278(14) 139.5 1_455
C3A H3A Cl2 0.95 2.88 3.6596(15) 139.6 4_565
C70 H70B O2A 0.99 2.60 3.1678(16) 116.2 .
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 C1B -151.98(9) . . . .
O2A C1 C2 C1B 30.37(11) . . . .
O1A C1 C2 C1A -30.72(12) . . . .
O2A C1 C2 C1A 151.63(9) . . . .
O1A C1 C2 C1C 88.90(10) . . . .
O2A C1 C2 C1C -88.76(10) . . . .
C1B C2 C1A C6A -10.81(12) . . . .
C1C C2 C1A C6A 110.37(10) . . . .
C1 C2 C1A C6A -130.84(10) . . . .
C1B C2 C1A C2A 174.44(9) . . . .
C1C C2 C1A C2A -64.39(11) . . . .
C1 C2 C1A C2A 54.40(12) . . . .
C6A C1A C2A C3A 2.30(15) . . . .
C2 C1A C2A C3A 177.21(9) . . . .
C1A C2A C3A C4A -2.37(16) . . . .
C2A C3A C4A C5A 0.68(16) . . . .
C3A C4A C5A C6A 1.00(16) . . . .
C4A C5A C6A C1A -1.03(15) . . . .
C2A C1A C6A C5A -0.61(15) . . . .
C2 C1A C6A C5A -175.55(9) . . . .
C1A C2 C1B C6B 107.56(10) . . . .
C1C C2 C1B C6B -12.57(13) . . . .
C1 C2 C1B C6B -129.65(10) . . . .
C1A C2 C1B C2B -68.68(11) . . . .
C1C C2 C1B C2B 171.20(9) . . . .
C1 C2 C1B C2B 54.11(11) . . . .
C6B C1B C2B C3B -1.09(16) . . . .
C2 C1B C2B C3B 175.34(10) . . . .
C1B C2B C3B C4B -0.01(17) . . . .
C2B C3B C4B C5B 1.25(18) . . . .
C3B C4B C5B C6B -1.38(17) . . . .
C2B C1B C6B C5B 0.96(15) . . . .
C2 C1B C6B C5B -175.29(9) . . . .
C4B C5B C6B C1B 0.26(16) . . . .
C1B C2 C1C C6C 86.96(11) . . . .
C1A C2 C1C C6C -33.82(12) . . . .
C1 C2 C1C C6C -155.70(9) . . . .
C1B C2 C1C C2C -89.56(11) . . . .
C1A C2 C1C C2C 149.65(9) . . . .
C1 C2 C1C C2C 27.77(12) . . . .
C6C C1C C2C C3C -0.17(15) . . . .
C2 C1C C2C C3C 176.39(9) . . . .
C1C C2C C3C C4C -0.46(15) . . . .
C2C C3C C4C C5C 0.43(16) . . . .
C3C C4C C5C C6C 0.24(16) . . . .
C4C C5C C6C C1C -0.88(16) . . . .
C2C C1C C6C C5C 0.84(15) . . . .
C2 C1C C6C C5C -175.83(9) . . . .
O1B C3 C4 C1E 137.66(9) . . . .
O2B C3 C4 C1E -42.90(11) . . . .
O1B C3 C4 C1D 16.86(12) . . . .
O2B C3 C4 C1D -163.69(8) . . . .
O1B C3 C4 C1F -102.21(10) . . . .
O2B C3 C4 C1F 77.24(11) . . . .
C1E C4 C1D C2D -0.10(12) . . . .
C1F C4 C1D C2D -121.83(10) . . . .
C3 C4 C1D C2D 118.82(10) . . . .
C1E C4 C1D C6D 177.09(8) . . . .
C1F C4 C1D C6D 55.37(11) . . . .
C3 C4 C1D C6D -63.99(11) . . . .
C6D C1D C2D C3D 1.43(14) . . . .
C4 C1D C2D C3D 178.66(9) . . . .
C1D C2D C3D C4D -0.99(16) . . . .
C2D C3D C4D C5D -0.13(16) . . . .
C3D C4D C5D C6D 0.77(16) . . . .
C4D C5D C6D C1D -0.31(15) . . . .
C2D C1D C6D C5D -0.78(14) . . . .
C4 C1D C6D C5D -178.10(9) . . . .
C1D C4 C1E C2E -103.17(10) . . . .
C1F C4 C1E C2E 17.34(12) . . . .
C3 C4 C1E C2E 136.47(9) . . . .
C1D C4 C1E C6E 72.87(11) . . . .
C1F C4 C1E C6E -166.62(8) . . . .
C3 C4 C1E C6E -47.49(11) . . . .
C6E C1E C2E C3E -0.60(14) . . . .
C4 C1E C2E C3E 175.49(9) . . . .
C1E C2E C3E C4E 0.02(15) . . . .
C2E C3E C4E C5E 0.29(16) . . . .
C3E C4E C5E C6E 0.00(16) . . . .
C4E C5E C6E C1E -0.60(16) . . . .
C2E C1E C6E C5E 0.89(15) . . . .
C4 C1E C6E C5E -175.32(9) . . . .
C1E C4 C1F C6F 87.78(11) . . . .
C1D C4 C1F C6F -150.44(9) . . . .
C3 C4 C1F C6F -30.48(12) . . . .
C1E C4 C1F C2F -88.50(11) . . . .
C1D C4 C1F C2F 33.28(12) . . . .
C3 C4 C1F C2F 153.24(9) . . . .
C6F C1F C2F C3F -0.32(15) . . . .
C4 C1F C2F C3F 176.13(9) . . . .
C1F C2F C3F C4F 0.44(15) . . . .
C2F C3F C4F C5F 0.02(16) . . . .
C3F C4F C5F C6F -0.60(17) . . . .
C4F C5F C6F C1F 0.72(17) . . . .
C2F C1F C6F C5F -0.26(15) . . . .
C4 C1F C6F C5F -176.58(9) . . . .
O10 C10 C20 O20 -56.44(12) . . . .
C10 C20 O20 C30 179.21(8) . . . .
C40Z O30 C40 C50 -36.58(9) . . . .
C40 O30 C40Z C50 38.69(9) . . . .
O30 C40Z C50 O40 66.82(8) . . . .
O30 C40Z C50 C40 -38.91(10) . . . .
O30 C40 C50 O40 -60.27(16) . . . .
O30 C40 C50 C40Z 36.32(8) . . . .
C40Z C50 O40 C60 -148.31(8) . . . .
C40 C50 O40 C60 -90.46(13) . . . .
O50 C70 C80 O60 -65.53(11) . . . .
C70 C80 O60 C90 172.84(9) . . . .
