# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1161ds

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C120 H137.8 Br7.2 Mn19 N6 O44.8, 2(Br), 16(H2O), 11(C H4 O)'
_chemical_formula_sum            'C131 H214.8 Br9.2 Mn19 N6 O71.8'
_chemical_formula_weight         4801.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3566 0.9084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9345 2.9323 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.217(3)
_cell_length_b                   21.217(3)
_cell_length_c                   35.704(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13919(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      30.27

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             7243
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.425
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   'Apex2 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
 Data were measured on the SCD beamline at the ANKA Synchrotron,
 Karlsruhe Institute of Technology
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            27023
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         30.272
_diffrn_reflns_theta_full        29.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6425
_reflns_number_gt                4639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 The mu3-bridging ligand on the crystal threefold axis is a
 disordered superposition of bromide (BR1A) and hydroxide (O9B and
 H9). Refinement of the occupancies with the thermal parameters of
 BR1A and O9B constrained to be equal gave relative occupancies of
 0.597 and 0.403, which were then fixed at 0.6 and 0.4 in the final
 refinements, when both atoms were assigned anisotropic parameters
 with a mutual similarity restraint (SIMU). H9 was placed in a
 calculated position (AFIX 13).
 O-H distances within the organic ligands were restrained to 0.92(4)
 Ang.
 Within the asymmetric unit, two lattice waters O(21) and O(41)
 could each be refined as disordered. A further water (O31) was
 disordered against a bromide counterion (67%:33% - giving overall
 the required two bromides per cluster. It is quite possible that
 the bromides are further disordered against the waters.
 Further lattice methanols were badly disordered and handled using
 SQUEEZE - see below.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 539 193 '11 MeOH (= 198 e)'
2 0.333 0.667 0.167 540 193 '11 MeOH (= 198 e)'
3 0.667 0.333 0.833 540 193 '11 MeOH (= 198 e)'
_platon_squeeze_details          
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1372P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6425
_refine_ls_number_parameters     334
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2013
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.6667 0.3333 0.3333 0.0339(4) Uani 1 6 d S T P . .
Mn2 Mn 0.63420(3) 0.23237(3) 0.24968(2) 0.0316(2) Uani 1 1 d . . . . .
Mn3 Mn 0.56536(3) 0.26821(3) 0.17235(2) 0.0313(2) Uani 1 1 d . . . . .
Mn4 Mn 0.59706(4) 0.12733(4) 0.17299(2) 0.0356(2) Uani 1 1 d . . . . .
Br1A Br 0.6667 0.3333 0.11209(6) 0.0393(5) Uani 0.6 3 d S TU P A 1
O9B O 0.6667 0.3333 0.1325(8) 0.054(6) Uani 0.4 3 d S TU P A 2
H9 H 0.6667 0.3333 0.1045 0.065 Uiso 0.4 3 calc R U P A 2
Br2 Br 0.48831(3) 0.20899(3) 0.24064(2) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.6667 0.3333 0.26035(17) 0.0347(13) Uani 1 3 d S T P . .
O2 O 0.63532(15) 0.24381(16) 0.19501(10) 0.0337(7) Uani 1 1 d . . . . .
O3 O 0.61457(17) 0.13532(16) 0.23764(10) 0.0381(8) Uani 1 1 d . . . . .
C1 C 0.6189(3) 0.0898(2) 0.26396(16) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.6033(3) 0.0928(3) 0.30217(16) 0.0437(12) Uani 1 1 d . . . . .
C3 C 0.6054(3) 0.0423(3) 0.32745(18) 0.0506(14) Uani 1 1 d . . . . .
H3A H 0.5947 0.0438 0.3532 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6234(4) -0.0109(3) 0.3150(2) 0.0640(17) Uani 1 1 d . . . . .
C5 C 0.6423(4) -0.0103(3) 0.27705(19) 0.0588(16) Uani 1 1 d . . . . .
H5A H 0.6543 -0.0454 0.2685 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6439(3) 0.0413(3) 0.25160(17) 0.0478(13) Uani 1 1 d . . . . .
C7 C 0.5798(3) 0.1464(3) 0.31614(16) 0.0392(11) Uani 1 1 d . . . . .
H7A H 0.5294 0.1296 0.3078 0.047 Uiso 1 1 calc R U . . .
H7B H 0.5803 0.1469 0.3439 0.047 Uiso 1 1 calc R U . . .
O4 O 0.62765(17) 0.22062(17) 0.30225(10) 0.0360(8) Uani 1 1 d . . . . .
C8 C 0.6755(4) 0.0485(4) 0.21298(18) 0.0556(15) Uani 1 1 d . . . . .
H8A H 0.7197 0.0971 0.2109 0.067 Uiso 1 1 calc R U . . .
H8B H 0.6907 0.0117 0.2102 0.067 Uiso 1 1 calc R U . . .
O5 O 0.6265(2) 0.0399(2) 0.18200(11) 0.0497(9) Uani 1 1 d D . . . .
H5 H 0.6076 -0.0014 0.1661 0.060 Uiso 1 1 calc DR U . . .
C9 C 0.6195(5) -0.0698(4) 0.3423(2) 0.083(2) Uani 1 1 d . . . . .
H9A H 0.6680 -0.0538 0.3527 0.125 Uiso 1 1 calc R U . . .
H9B H 0.6024 -0.1157 0.3288 0.125 Uiso 1 1 calc R U . . .
H9C H 0.5857 -0.0770 0.3628 0.125 Uiso 1 1 calc R U . . .
O6 O 0.52974(17) 0.17790(17) 0.14511(10) 0.0363(7) Uani 1 1 d . . . . .
C10 C 0.4985(3) 0.1709(3) 0.11015(15) 0.0382(11) Uani 1 1 d . . . . .
C11 C 0.4469(3) 0.1943(3) 0.10398(17) 0.0436(12) Uani 1 1 d . . . . .
C12 C 0.4166(3) 0.1864(3) 0.06826(19) 0.0586(16) Uani 1 1 d . . . . .
H12A H 0.3828 0.2027 0.0644 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4339(4) 0.1549(4) 0.0374(2) 0.0703(19) Uani 1 1 d D . . . .
C14 C 0.4859(4) 0.1333(4) 0.04397(19) 0.0652(18) Uani 1 1 d . . . . .
H14A H 0.4993 0.1130 0.0239 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5190(3) 0.1410(3) 0.07941(16) 0.0464(13) Uani 1 1 d . . . . .
C16 C 0.4285(3) 0.2297(3) 0.13684(17) 0.0442(12) Uani 1 1 d . . . . .
H16A H 0.3960 0.2475 0.1279 0.053 Uiso 1 1 calc R U . . .
H16B H 0.4025 0.1929 0.1566 0.053 Uiso 1 1 calc R U . . .
O7 O 0.49466(17) 0.29032(16) 0.15247(10) 0.0366(8) Uani 1 1 d . . . . .
C17 C 0.5799(3) 0.1238(3) 0.08406(17) 0.0520(14) Uani 1 1 d . . . . .
H17A H 0.5837 0.1007 0.0607 0.062 Uiso 1 1 calc R U . . .
H17B H 0.6262 0.1702 0.0872 0.062 Uiso 1 1 calc R U . . .
O8 O 0.5713(2) 0.0758(2) 0.11579(12) 0.0523(10) Uani 1 1 d D . . . .
H8 H 0.5556 0.0257 0.1123 0.063 Uiso 1 1 calc DR U . . .
C18A C 0.4055(7) 0.1528(7) -0.0031(3) 0.064(3) Uiso 0.65 1 d D . P B 1
H18A H 0.3698 0.1693 -0.0027 0.095 Uiso 0.65 1 calc R U P B 1
H18B H 0.3824 0.1029 -0.0127 0.095 Uiso 0.65 1 calc R U P B 1
H18C H 0.4463 0.1849 -0.0193 0.095 Uiso 0.65 1 calc R U P B 1
C18B C 0.3750(11) 0.1265(12) 0.0058(6) 0.064(5) Uiso 0.35 1 d D . P B 2
H18D H 0.3462 0.1509 0.0078 0.097 Uiso 0.35 1 calc R U P B 2
H18E H 0.3429 0.0739 0.0086 0.097 Uiso 0.35 1 calc R U P B 2
H18F H 0.3988 0.1370 -0.0187 0.097 Uiso 0.35 1 calc R U P B 2
N1 N 0.4799(3) 0.0402(2) 0.19094(16) 0.0541(12) Uani 1 1 d . . . . .
C19 C 0.4278(3) 0.0219(3) 0.20923(17) 0.0537(14) Uani 1 1 d . . . . .
C20 C 0.3618(4) -0.0009(4) 0.2318(2) 0.0708(19) Uani 1 1 d . . . . .
H20A H 0.3728 0.0335 0.2525 0.106 Uiso 1 1 calc R U . . .
H20B H 0.3449 -0.0497 0.2420 0.106 Uiso 1 1 calc R U . . .
H20C H 0.3236 -0.0016 0.2161 0.106 Uiso 1 1 calc R U . . .
O21A O 0.5231(7) -0.1140(7) 0.1893(4) 0.126(4) Uiso 0.7 1 d . . P C 1
O21B O 0.5255(19) -0.110(2) 0.1696(11) 0.154(13) Uiso 0.3 1 d . . P D 2
O31A O 0.4444(10) -0.0684(10) 0.1148(6) 0.101(6) Uiso 0.4 1 d . . P E 1
Br31 Br 0.4585(3) -0.0968(3) 0.0928(2) 0.0800(16) Uiso 0.1667 1 d . . P F 2
Br32 Br 0.4648(3) -0.0863(3) 0.07653(17) 0.0668(13) Uiso 0.1667 1 d . . P G 3
O31D O 0.4566(11) -0.0567(12) 0.0991(7) 0.069(6) Uiso 0.2667 1 d . . P H 4
O41A O 0.4837(5) -0.2026(5) 0.1158(3) 0.058(3) Uiso 0.5 1 d . . P I 1
O41B O 0.4803(5) -0.2034(5) 0.1015(3) 0.044(2) Uiso 0.5 1 d . . P J 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 2.378(3) 16_655 ?
Mn1 O4 2.378(3) 17 ?
Mn1 O4 2.378(3) 2_655 ?
Mn1 O4 2.378(3) 3_665 ?
Mn1 O4 2.378(3) . ?
Mn1 O4 2.378(3) 18_545 ?
Mn2 O4 1.890(4) . ?
Mn2 O1 1.9321(14) . ?
Mn2 O3 1.934(3) . ?
Mn2 O2 1.965(4) . ?
Mn2 Br2 2.8976(9) . ?
Mn2 Br2 2.9753(9) 2_655 ?
Mn3 O7 1.918(3) . ?
Mn3 O6 1.934(3) . ?
Mn3 O2 1.952(3) 3_665 ?
Mn3 O2 1.973(3) . ?
Mn3 O9B 2.364(17) . ?
Mn3 Br2 2.8537(10) . ?
Mn3 Br1A 2.8614(18) . ?
Mn4 O7 2.239(3) 2_655 ?
Mn4 O8 2.251(4) . ?
Mn4 O5 2.256(3) . ?
Mn4 O2 2.319(3) . ?
Mn4 N1 2.326(5) . ?
Mn4 O3 2.331(4) . ?
Mn4 O6 2.391(3) . ?
Br1A Mn3 2.8614(18) 2_655 ?
Br1A Mn3 2.8614(18) 3_665 ?
O9B Mn3 2.364(17) 2_655 ?
O9B Mn3 2.364(17) 3_665 ?
O9B H9 1.0000 . ?
Br2 Mn2 2.9752(9) 3_665 ?
O1 Mn2 1.9320(14) 2_655 ?
O1 Mn2 1.9320(14) 3_665 ?
O2 Mn3 1.952(3) 2_655 ?
O3 C1 1.382(6) . ?
C1 C2 1.412(8) . ?
C1 C6 1.445(7) . ?
C2 C3 1.418(8) . ?
C2 C7 1.536(7) . ?
C3 C4 1.431(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.410(9) . ?
C4 C9 1.557(8) . ?
C5 C6 1.410(8) . ?
C5 H5A 0.9500 . ?
C6 C8 1.507(9) . ?
C7 O4 1.468(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.466(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O6 C10 1.386(6) . ?
C10 C11 1.428(7) . ?
C10 C15 1.440(7) . ?
C11 C12 1.400(8) . ?
C11 C16 1.545(8) . ?
C12 C13 1.429(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.411(9) . ?
C13 C18A 1.557(11) . ?
C13 C18B 1.561(15) . ?
C14 C15 1.416(8) . ?
C14 H14A 0.9500 . ?
C15 C17 1.516(7) . ?
C16 O7 1.460(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O7 Mn4 2.239(3) 3_665 ?
C17 O8 1.472(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O8 H8 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
N1 C19 1.170(8) . ?
C19 C20 1.474(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn1 O4 99.99(11) 16_655 17 ?
O4 Mn1 O4 80.01(11) 16_655 2_655 ?
O4 Mn1 O4 180.0 17 2_655 ?
O4 Mn1 O4 80.01(11) 16_655 3_665 ?
O4 Mn1 O4 80.01(11) 17 3_665 ?
O4 Mn1 O4 99.99(11) 2_655 3_665 ?
O4 Mn1 O4 180.0 16_655 . ?
O4 Mn1 O4 80.01(11) 17 . ?
O4 Mn1 O4 99.99(11) 2_655 . ?
O4 Mn1 O4 99.99(11) 3_665 . ?
O4 Mn1 O4 99.99(11) 16_655 18_545 ?
O4 Mn1 O4 99.99(11) 17 18_545 ?
O4 Mn1 O4 80.01(11) 2_655 18_545 ?
O4 Mn1 O4 180.0 3_665 18_545 ?
O4 Mn1 O4 80.01(11) . 18_545 ?
O4 Mn2 O1 85.0(2) . . ?
O4 Mn2 O3 96.76(14) . . ?
O1 Mn2 O3 172.68(11) . . ?
O4 Mn2 O2 176.69(13) . . ?
O1 Mn2 O2 94.8(2) . . ?
O3 Mn2 O2 83.90(14) . . ?
O4 Mn2 Br2 94.94(10) . . ?
O1 Mn2 Br2 88.28(3) . . ?
O3 Mn2 Br2 98.63(10) . . ?
O2 Mn2 Br2 81.75(8) . . ?
O4 Mn2 Br2 98.51(10) . 2_655 ?
O1 Mn2 Br2 86.05(3) . 2_655 ?
O3 Mn2 Br2 86.66(10) . 2_655 ?
O2 Mn2 Br2 84.76(9) . 2_655 ?
Br2 Mn2 Br2 164.87(4) . 2_655 ?
O7 Mn3 O6 95.18(14) . . ?
O7 Mn3 O2 84.88(13) . 3_665 ?
O6 Mn3 O2 173.54(14) . 3_665 ?
O7 Mn3 O2 177.26(15) . . ?
O6 Mn3 O2 85.35(14) . . ?
O2 Mn3 O2 94.90(18) 3_665 . ?
O7 Mn3 O9B 103.2(4) . . ?
O6 Mn3 O9B 93.8(4) . . ?
O2 Mn3 O9B 79.9(4) 3_665 . ?
O2 Mn3 O9B 79.5(4) . . ?
O7 Mn3 Br2 94.47(11) . . ?
O6 Mn3 Br2 98.01(10) . . ?
O2 Mn3 Br2 88.42(10) 3_665 . ?
O2 Mn3 Br2 82.79(10) . . ?
O9B Mn3 Br2 157.7(5) . . ?
O7 Mn3 Br1A 95.40(11) . . ?
O6 Mn3 Br1A 85.84(11) . . ?
O2 Mn3 Br1A 87.72(10) 3_665 . ?
O2 Mn3 Br1A 87.31(10) . . ?
Br2 Mn3 Br1A 169.03(4) . . ?
O7 Mn4 O8 88.23(14) 2_655 . ?
O7 Mn4 O5 90.77(14) 2_655 . ?
O8 Mn4 O5 80.22(14) . . ?
O7 Mn4 O2 69.88(11) 2_655 . ?
O8 Mn4 O2 134.07(13) . . ?
O5 Mn4 O2 137.25(13) . . ?
O7 Mn4 N1 175.25(16) 2_655 . ?
O8 Mn4 N1 87.71(17) . . ?
O5 Mn4 N1 86.11(16) . . ?
O2 Mn4 N1 114.80(15) . . ?
O7 Mn4 O3 101.42(12) 2_655 . ?
O8 Mn4 O3 157.69(12) . . ?
O5 Mn4 O3 79.58(13) . . ?
O2 Mn4 O3 68.20(11) . . ?
N1 Mn4 O3 81.56(16) . . ?
O7 Mn4 O6 101.26(12) 2_655 . ?
O8 Mn4 O6 77.60(12) . . ?
O5 Mn4 O6 154.33(13) . . ?
O2 Mn4 O6 68.42(11) . . ?
N1 Mn4 O6 80.27(14) . . ?
O3 Mn4 O6 119.28(12) . . ?
Mn3 Br1A Mn3 69.64(5) 2_655 3_665 ?
Mn3 Br1A Mn3 69.64(5) 2_655 . ?
Mn3 Br1A Mn3 69.64(5) 3_665 . ?
Mn3 O9B Mn3 87.5(8) 2_655 . ?
Mn3 O9B Mn3 87.5(8) 2_655 3_665 ?
Mn3 O9B Mn3 87.5(8) . 3_665 ?
Mn3 O9B H9 127.0 2_655 . ?
Mn3 O9B H9 127.0 . . ?
Mn3 O9B H9 127.0 3_665 . ?
Mn3 Br2 Mn2 72.05(2) . . ?
Mn3 Br2 Mn2 69.15(2) . 3_665 ?
Mn2 Br2 Mn2 67.90(3) . 3_665 ?
Mn2 O1 Mn2 116.20(12) 2_655 3_665 ?
Mn2 O1 Mn2 116.20(12) 2_655 . ?
Mn2 O1 Mn2 116.20(12) 3_665 . ?
Mn3 O2 Mn2 115.33(15) 2_655 . ?
Mn3 O2 Mn3 112.71(17) 2_655 . ?
Mn2 O2 Mn3 118.38(16) . . ?
Mn3 O2 Mn4 100.62(13) 2_655 . ?
Mn2 O2 Mn4 103.23(13) . . ?
Mn3 O2 Mn4 103.42(13) . . ?
C1 O3 Mn2 122.6(3) . . ?
C1 O3 Mn4 133.3(3) . . ?
Mn2 O3 Mn4 103.83(14) . . ?
O3 C1 C2 121.8(4) . . ?
O3 C1 C6 117.8(5) . . ?
C2 C1 C6 120.3(5) . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 C7 121.1(4) . . ?
C3 C2 C7 119.8(5) . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C9 120.6(6) . . ?
C3 C4 C9 120.7(6) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C1 118.8(6) . . ?
C5 C6 C8 120.4(5) . . ?
C1 C6 C8 120.7(5) . . ?
O4 C7 C2 112.3(4) . . ?
O4 C7 H7A 109.2 . . ?
C2 C7 H7A 109.2 . . ?
O4 C7 H7B 109.2 . . ?
C2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 O4 Mn2 116.3(3) . . ?
C7 O4 Mn1 128.8(3) . . ?
Mn2 O4 Mn1 111.42(14) . . ?
O5 C8 C6 115.3(5) . . ?
O5 C8 H8A 108.5 . . ?
C6 C8 H8A 108.5 . . ?
O5 C8 H8B 108.5 . . ?
C6 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 O5 Mn4 118.4(3) . . ?
C8 O5 H5 120.8 . . ?
Mn4 O5 H5 120.8 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O6 Mn3 119.2(3) . . ?
C10 O6 Mn4 133.5(3) . . ?
Mn3 O6 Mn4 102.12(14) . . ?
O6 C10 C11 120.7(4) . . ?
O6 C10 C15 120.0(4) . . ?
C11 C10 C15 119.3(5) . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 C16 122.6(5) . . ?
C10 C11 C16 118.4(5) . . ?
C11 C12 C13 123.4(5) . . ?
C11 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C14 C13 C12 116.6(6) . . ?
C14 C13 C18A 120.0(7) . . ?
C12 C13 C18A 122.9(6) . . ?
C14 C13 C18B 126.9(9) . . ?
C12 C13 C18B 113.2(9) . . ?
C13 C14 C15 122.4(6) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C14 C15 C10 119.3(5) . . ?
C14 C15 C17 120.2(5) . . ?
C10 C15 C17 120.2(5) . . ?
O7 C16 C11 110.7(4) . . ?
O7 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 O7 Mn3 116.8(3) . . ?
C16 O7 Mn4 136.7(3) . 3_665 ?
Mn3 O7 Mn4 104.60(14) . 3_665 ?
O8 C17 C15 115.1(5) . . ?
O8 C17 H17A 108.5 . . ?
C15 C17 H17A 108.5 . . ?
O8 C17 H17B 108.5 . . ?
C15 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 O8 Mn4 116.5(3) . . ?
C17 O8 H8 121.8 . . ?
Mn4 O8 H8 121.8 . . ?
C13 C18A H18A 109.5 . . ?
C13 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13 C18B H18D 109.5 . . ?
C13 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C19 N1 Mn4 150.9(5) . . ?
N1 C19 C20 179.1(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C7 H7B Br2 0.99 3.00 3.973(6) 168.4 18_545
O5 H5 O21A 0.95 2.31 2.895(14) 119.5 .
O5 H5 O21B 0.95 2.09 2.85(4) 136.0 .
O8 H8 O31A 0.95 2.20 2.893(19) 128.7 .
O8 H8 Br31 0.95 2.48 3.324(7) 148.5 .
O8 H8 Br32 0.95 2.53 3.335(6) 142.4 .
O8 H8 O31D 0.95 2.01 2.71(2) 129.3 .
C20 H20B Br31 0.98 3.06 3.898(9) 144.7 15_445
C20 H20B Br32 0.98 3.05 3.910(9) 147.8 15_445
C20 H20C O5 0.98 2.65 3.513(9) 147.1 15_445

_refine_diff_density_max         1.980
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 954052'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1107b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C117 H149 Cl6 Mn19 N O51, 2(Cl), 2(H2 O), 5(C H4 O), 5(C2 H3 N)'
_chemical_formula_sum            'C132 H188 Cl8 Mn19 N6 O58'
_chemical_formula_weight         4114.33

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1015(10)
_cell_length_b                   16.5323(12)
_cell_length_c                   18.1689(15)
_cell_angle_alpha                93.821(6)
_cell_angle_beta                 99.472(6)
_cell_angle_gamma                95.429(6)
_cell_volume                     4144.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    36957
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             2097
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.603
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            45111
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.472
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16961
_reflns_number_gt                10434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 The terminal ligand on Mn9 was a 1:1 superposition of MeOH and MeCN,
 giving one of each ligand in the molecule as a whole.
 Similarity restraints were applied to C-O bond lengths in disordered
 ligand and lattice methanols, and to bond lengths in disordered MeCN.
 O-H bond lengths in ordered MeOH and in the lattice water were
 restrained to 0.92(4) Ang.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0705P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16961
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.5000 0.0435(2) Uani 1 2 d S . P . .
Mn2 Mn 0.42060(5) 0.43878(4) 0.31309(4) 0.04421(18) Uani 1 1 d . . . . .
Mn3 Mn 0.33479(5) 0.33176(4) 0.43385(4) 0.04426(18) Uani 1 1 d . . . . .
Mn4 Mn 0.55278(5) 0.32444(4) 0.41385(4) 0.04413(18) Uani 1 1 d . . . . .
Mn5 Mn 0.26279(5) 0.27360(4) 0.25633(4) 0.04579(18) Uani 1 1 d . . . . .
Mn6 Mn 0.39964(5) 0.16612(4) 0.34817(4) 0.04490(18) Uani 1 1 d . . . . .
Mn7 Mn 0.47441(5) 0.27193(4) 0.23069(4) 0.04490(18) Uani 1 1 d . . . . .
Mn8 Mn 0.34249(6) 0.38938(4) 0.13415(4) 0.0508(2) Uani 1 1 d . . . . .
Mn9 Mn 0.17549(6) 0.17204(4) 0.37962(5) 0.0509(2) Uani 1 1 d . . . . .
Mn10 Mn 0.62388(5) 0.16315(4) 0.33532(4) 0.04753(19) Uani 1 1 d . . . . .
O1 O 0.4430(2) 0.38045(18) 0.39900(18) 0.0427(7) Uani 1 1 d . . . . .
O2 O 0.3783(2) 0.34198(18) 0.24687(18) 0.0455(8) Uani 1 1 d . . . . .
O3 O 0.3081(2) 0.24488(18) 0.35509(19) 0.0452(8) Uani 1 1 d . . . . .
O4 O 0.5024(2) 0.24273(18) 0.33293(19) 0.0449(8) Uani 1 1 d . . . . .
Cl1 Cl 0.23303(9) 0.41873(7) 0.32564(8) 0.0520(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45170(9) 0.22580(7) 0.49475(7) 0.0513(3) Uani 1 1 d . . . . .
Cl3 Cl 0.61015(9) 0.39758(7) 0.29486(7) 0.0530(3) Uani 1 1 d . . . . .
O5 O 0.3520(2) 0.17730(19) 0.2269(2) 0.0509(8) Uani 1 1 d . . . . .
C1 C 0.3320(4) 0.1150(3) 0.1721(3) 0.0595(14) Uani 1 1 d . . . . .
H1A H 0.3527 0.0649 0.1924 0.089 Uiso 1 1 calc R U . . .
H1B H 0.3666 0.1281 0.1311 0.089 Uiso 1 1 calc R U . . .
H1C H 0.2623 0.1072 0.1532 0.089 Uiso 1 1 calc R U . . .
O6 O 0.4173(2) 0.49296(18) 0.22396(19) 0.0487(8) Uani 1 1 d . . . . .
C2 C 0.4636(4) 0.5685(3) 0.2221(3) 0.0468(11) Uani 1 1 d . . . . .
C3 C 0.4733(4) 0.6273(3) 0.2825(3) 0.0476(12) Uani 1 1 d . . . . .
C4 C 0.5195(4) 0.7042(3) 0.2761(3) 0.0528(13) Uani 1 1 d . . . . .
H4A H 0.5281 0.7439 0.3176 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5536(4) 0.7255(3) 0.2117(3) 0.0527(13) Uani 1 1 d . . . . .
C6 C 0.5436(4) 0.6648(3) 0.1531(3) 0.0608(14) Uani 1 1 d . . . . .
H6A H 0.5669 0.6772 0.1085 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5008(4) 0.5868(3) 0.1580(3) 0.0546(13) Uani 1 1 d . . . . .
C8 C 0.4338(4) 0.6074(3) 0.3517(3) 0.0500(12) Uani 1 1 d . . . . .
H8A H 0.4590 0.6512 0.3920 0.060 Uiso 1 1 calc R U . . .
H8B H 0.3625 0.6062 0.3412 0.060 Uiso 1 1 calc R U . . .
O7 O 0.4583(2) 0.53137(18) 0.37745(18) 0.0451(8) Uani 1 1 d . . . . .
C9 C 0.4986(5) 0.5212(3) 0.0958(3) 0.0675(16) Uani 1 1 d . . . . .
H9A H 0.5250 0.5461 0.0543 0.081 Uiso 1 1 calc R U . . .
H9B H 0.5418 0.4805 0.1146 0.081 Uiso 1 1 calc R U . . .
O8 O 0.4051(3) 0.4800(2) 0.0668(2) 0.0681(11) Uani 1 1 d D . . . .
H8 H 0.362(4) 0.513(3) 0.057(4) 0.082 Uiso 1 1 d D U . . .
C10 C 0.5963(5) 0.8106(3) 0.2042(4) 0.0716(17) Uani 1 1 d . . . . .
H10A H 0.6391 0.8093 0.1669 0.107 Uiso 1 1 calc R U . . .
H10B H 0.6335 0.8338 0.2526 0.107 Uiso 1 1 calc R U . . .
H10C H 0.5443 0.8442 0.1883 0.107 Uiso 1 1 calc R U . . .
O9 O 0.2165(2) 0.28983(19) 0.46019(19) 0.0487(8) Uani 1 1 d . . . . .
C11 C 0.1660(4) 0.3373(3) 0.5006(3) 0.0477(11) Uani 1 1 d . . . . .
C12 C 0.2159(4) 0.3930(3) 0.5594(3) 0.0479(11) Uani 1 1 d . . . . .
C13 C 0.1643(4) 0.4426(3) 0.5980(3) 0.0518(12) Uani 1 1 d . . . . .
H13A H 0.1984 0.4811 0.6368 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0643(4) 0.4383(3) 0.5822(3) 0.0532(13) Uani 1 1 d . . . . .
C15 C 0.0163(4) 0.3829(3) 0.5236(3) 0.0544(13) Uani 1 1 d . . . . .
H15A H -0.0523 0.3789 0.5119 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0658(4) 0.3332(3) 0.4815(3) 0.0512(12) Uani 1 1 d . . . . .
C17 C 0.3249(4) 0.3996(3) 0.5766(3) 0.0506(12) Uani 1 1 d . . . . .
H17A H 0.3489 0.4458 0.6147 0.061 Uiso 1 1 calc R U . . .
H17B H 0.3452 0.3492 0.5979 0.061 Uiso 1 1 calc R U . . .
O10 O 0.3673(2) 0.41161(19) 0.51242(19) 0.0469(8) Uani 1 1 d . . . . .
C18 C 0.0137(4) 0.2865(3) 0.4107(3) 0.0604(15) Uani 1 1 d . . . . .
H18A H -0.0567 0.2869 0.4094 0.073 Uiso 1 1 calc R U . . .
H18B H 0.0306 0.3151 0.3677 0.073 Uiso 1 1 calc R U . . .
O11 O 0.0344(3) 0.2030(2) 0.4014(2) 0.0623(10) Uani 1 1 d D . . . .
H11 H -0.012(4) 0.167(3) 0.410(3) 0.075 Uiso 1 1 d D U . . .
C19 C 0.0104(4) 0.4945(3) 0.6262(4) 0.0647(16) Uani 1 1 d . . . . .
H19A H -0.0489 0.5059 0.5941 0.097 Uiso 1 1 calc R U . . .
H19B H 0.0516 0.5457 0.6430 0.097 Uiso 1 1 calc R U . . .
H19C H -0.0061 0.4680 0.6698 0.097 Uiso 1 1 calc R U . . .
O12 O 0.6562(2) 0.26052(19) 0.43419(19) 0.0473(8) Uani 1 1 d . . . . .
C20 C 0.7152(3) 0.2669(3) 0.5019(3) 0.0466(11) Uani 1 1 d . . . . .
C21 C 0.7449(3) 0.3432(3) 0.5410(3) 0.0482(12) Uani 1 1 d . . . . .
C22 C 0.8080(4) 0.3484(3) 0.6091(3) 0.0551(13) Uani 1 1 d . . . . .
H22A H 0.8252 0.3999 0.6369 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8465(4) 0.2800(4) 0.6374(3) 0.0574(13) Uani 1 1 d . . . . .
C24 C 0.8130(4) 0.2042(3) 0.5989(3) 0.0568(13) Uani 1 1 d . . . . .
H24A H 0.8367 0.1566 0.6184 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7458(4) 0.1962(3) 0.5328(3) 0.0517(12) Uani 1 1 d . . . . .
C26 C 0.7078(3) 0.4181(3) 0.5087(3) 0.0500(12) Uani 1 1 d . . . . .
H26A H 0.7258 0.4651 0.5468 0.060 Uiso 1 1 calc R U . . .
H26B H 0.7392 0.4304 0.4652 0.060 Uiso 1 1 calc R U . . .
O13 O 0.6054(2) 0.40840(19) 0.48536(19) 0.0461(8) Uani 1 1 d . . . . .
C27 C 0.7010(4) 0.1140(3) 0.4965(3) 0.0576(13) Uani 1 1 d . . . . .
H27A H 0.7288 0.0712 0.5262 0.069 Uiso 1 1 calc R U . . .
H27B H 0.6307 0.1093 0.4972 0.069 Uiso 1 1 calc R U . . .
O14 O 0.7159(3) 0.0998(2) 0.4205(2) 0.0565(9) Uani 1 1 d D . . . .
H14 H 0.780(3) 0.099(4) 0.419(3) 0.068 Uiso 1 1 d D U . . .
C28 C 0.9224(4) 0.2882(4) 0.7072(4) 0.0730(17) Uani 1 1 d . . . . .
H28A H 0.8979 0.3163 0.7483 0.110 Uiso 1 1 calc R U . . .
H28B H 0.9810 0.3199 0.6979 0.110 Uiso 1 1 calc R U . . .
H28C H 0.9376 0.2339 0.7207 0.110 Uiso 1 1 calc R U . . .
O15 O 0.2176(2) 0.2937(2) 0.1555(2) 0.0526(9) Uani 1 1 d . . . . .
C29 C 0.1484(4) 0.2412(3) 0.1105(3) 0.0571(14) Uani 1 1 d . . . . .
C30 C 0.0678(4) 0.2085(3) 0.1375(3) 0.0584(14) Uani 1 1 d . . . . .
C31 C -0.0033(4) 0.1553(4) 0.0895(4) 0.0663(16) Uani 1 1 d . . . . .
H31A H -0.0580 0.1322 0.1081 0.080 Uiso 1 1 calc R U . . .
C32 C 0.0053(5) 0.1361(4) 0.0152(4) 0.0732(18) Uani 1 1 d . . . . .
C33 C 0.0865(5) 0.1687(4) -0.0102(4) 0.0700(17) Uani 1 1 d . . . . .
H33A H 0.0930 0.1560 -0.0608 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1598(4) 0.2203(3) 0.0368(3) 0.0603(15) Uani 1 1 d . . . . .
C35 C 0.0586(4) 0.2283(3) 0.2187(3) 0.0609(15) Uani 1 1 d . . . . .
H35A H 0.0443 0.2856 0.2257 0.073 Uiso 1 1 calc R U . . .
H35B H 0.0041 0.1926 0.2311 0.073 Uiso 1 1 calc R U . . .
O16 O 0.1459(2) 0.2172(2) 0.2680(2) 0.0525(9) Uani 1 1 d . . . . .
C36 C 0.2506(5) 0.2475(4) 0.0098(3) 0.0690(16) Uani 1 1 d . . . . .
H36A H 0.2879 0.2107 -0.0121 0.083 Uiso 1 1 calc R U . . .
O17 O 0.2772(3) 0.3347(2) 0.0199(2) 0.0676(11) Uani 1 1 d D . . . .
H17 H 0.239(4) 0.362(4) -0.004(3) 0.081 Uiso 1 1 d D U . . .
C37 C -0.0743(5) 0.0799(5) -0.0362(4) 0.097(2) Uani 1 1 d . . . . .
H37A H -0.0466 0.0521 -0.0757 0.145 Uiso 1 1 calc R U . . .
H37B H -0.1244 0.1123 -0.0589 0.145 Uiso 1 1 calc R U . . .
H37C H -0.1029 0.0393 -0.0070 0.145 Uiso 1 1 calc R U . . .
O18 O 0.2964(2) 0.08742(19) 0.3570(2) 0.0515(8) Uani 1 1 d . . . . .
C38 C 0.2925(4) 0.0106(3) 0.3226(3) 0.0494(12) Uani 1 1 d . . . . .
C39 C 0.3755(4) -0.0300(3) 0.3314(3) 0.0493(12) Uani 1 1 d . . . . .
C40 C 0.3730(4) -0.1064(3) 0.2946(3) 0.0560(13) Uani 1 1 d . . . . .
H40A H 0.4298 -0.1336 0.3009 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2893(4) -0.1449(3) 0.2485(3) 0.0570(14) Uani 1 1 d . . . . .
C42 C 0.2089(4) -0.1030(3) 0.2410(3) 0.0533(13) Uani 1 1 d . . . . .
H42A H 0.1511 -0.1279 0.2103 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2087(4) -0.0254(3) 0.2766(3) 0.0516(12) Uani 1 1 d . . . . .
C44 C 0.4680(4) 0.0135(3) 0.3777(3) 0.0558(13) Uani 1 1 d . . . . .
H44A H 0.4598 0.0217 0.4306 0.067 Uiso 1 1 calc R U . . .
H44B H 0.5216 -0.0207 0.3754 0.067 Uiso 1 1 calc R U . . .
O19 O 0.4918(2) 0.09044(19) 0.3506(2) 0.0518(8) Uani 1 1 d . . . . .
C45 C 0.1216(4) 0.0204(3) 0.2590(3) 0.0565(14) Uani 1 1 d . . . . .
H45A H 0.1365 0.0635 0.2261 0.068 Uiso 1 1 calc R U . . .
H45B H 0.0675 -0.0177 0.2307 0.068 Uiso 1 1 calc R U . . .
O20 O 0.0908(3) 0.0571(2) 0.3231(2) 0.0578(9) Uani 1 1 d D . . . .
H20 H 0.065(4) 0.019(3) 0.348(3) 0.069 Uiso 1 1 d D U . . .
C46 C 0.2878(5) -0.2286(3) 0.2097(4) 0.0703(17) Uani 1 1 d . . . . .
H46A H 0.2326 -0.2382 0.1685 0.105 Uiso 1 1 calc R U . . .
H46B H 0.2819 -0.2697 0.2456 0.105 Uiso 1 1 calc R U . . .
H46C H 0.3479 -0.2323 0.1898 0.105 Uiso 1 1 calc R U . . .
O21 O 0.5631(2) 0.19776(19) 0.21130(18) 0.0474(8) Uani 1 1 d . . . . .
C47 C 0.5732(4) 0.1688(3) 0.1417(3) 0.0495(12) Uani 1 1 d . . . . .
C48 C 0.5592(4) 0.2159(3) 0.0811(3) 0.0504(12) Uani 1 1 d . . . . .
C49 C 0.5739(4) 0.1840(3) 0.0113(3) 0.0549(13) Uani 1 1 d . . . . .
H49A H 0.5641 0.2163 -0.0300 0.066 Uiso 1 1 calc R U . . .
C50 C 0.6024(4) 0.1065(3) 0.0002(3) 0.0547(13) Uani 1 1 d . . . . .
C51 C 0.6122(4) 0.0601(3) 0.0616(3) 0.0571(14) Uani 1 1 d . . . . .
H51A H 0.6307 0.0066 0.0554 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5961(4) 0.0888(3) 0.1319(3) 0.0515(12) Uani 1 1 d . . . . .
C53 C 0.5321(4) 0.3020(3) 0.0912(3) 0.0537(13) Uani 1 1 d . . . . .
H53A H 0.5895 0.3381 0.1171 0.064 Uiso 1 1 calc R U . . .
H53B H 0.5121 0.3218 0.0413 0.064 Uiso 1 1 calc R U . . .
O22 O 0.4562(3) 0.3070(2) 0.13286(19) 0.0506(8) Uani 1 1 d . . . . .
C54 C 0.5995(4) 0.0355(3) 0.1956(3) 0.0573(14) Uani 1 1 d . . . . .
H54A H 0.5340 0.0267 0.2084 0.069 Uiso 1 1 calc R U . . .
H54B H 0.6178 -0.0182 0.1790 0.069 Uiso 1 1 calc R U . . .
O23 O 0.6658(3) 0.0682(2) 0.2613(2) 0.0594(10) Uani 1 1 d D . . . .
H23 H 0.715(3) 0.040(3) 0.275(3) 0.071 Uiso 1 1 d D U . . .
C55 C 0.6207(5) 0.0739(4) -0.0746(3) 0.0693(17) Uani 1 1 d . . . . .
H55A H 0.5986 0.1106 -0.1125 0.104 Uiso 1 1 calc R U . . .
H55B H 0.5852 0.0196 -0.0880 0.104 Uiso 1 1 calc R U . . .
H55C H 0.6900 0.0702 -0.0722 0.104 Uiso 1 1 calc R U . . .
O24 O 0.2170(3) 0.4635(2) 0.1327(3) 0.0790(14) Uani 1 1 d D . . . .
H24 H 0.173(4) 0.433(4) 0.149(4) 0.095 Uiso 1 1 d D U . . .
C56 C 0.2163(6) 0.5458(4) 0.1624(5) 0.093(2) Uani 1 1 d D . . . .
H56A H 0.1551 0.5659 0.1418 0.139 Uiso 1 1 calc R U . . .
H56B H 0.2702 0.5802 0.1487 0.139 Uiso 1 1 calc R U . . .
H56C H 0.2232 0.5477 0.2171 0.139 Uiso 1 1 calc R U . . .
O25A O 0.1920(14) 0.1171(10) 0.4869(13) 0.050(3) Uani 0.5 1 d D . P A 1
H25A H 0.1310 0.0977 0.4984 0.060 Uiso 0.5 1 calc R U P A 1
C57A C 0.2706(11) 0.1022(11) 0.5451(10) 0.077(3) Uiso 0.5 1 d D . P A 1
H57A H 0.2446 0.0704 0.5824 0.115 Uiso 0.5 1 calc R U P A 1
H57B H 0.3036 0.1543 0.5693 0.115 Uiso 0.5 1 calc R U P A 1
H57C H 0.3167 0.0716 0.5229 0.115 Uiso 0.5 1 calc R U P A 1
N1B N 0.1709(18) 0.0982(15) 0.4840(18) 0.050(3) Uani 0.5 1 d D . P A 2
C57B C 0.2408(12) 0.1066(11) 0.5331(11) 0.077(3) Uiso 0.5 1 d D . P A 2
C58B C 0.3044(13) 0.0993(11) 0.6021(10) 0.104(5) Uiso 0.5 1 d . . P A 2
H58A H 0.2662 0.0895 0.6417 0.156 Uiso 0.5 1 calc R U P A 2
H58B H 0.3480 0.1497 0.6159 0.156 Uiso 0.5 1 calc R U P A 2
H58C H 0.3425 0.0535 0.5957 0.156 Uiso 0.5 1 calc R U P A 2
O26 O 0.7529(3) 0.2479(2) 0.3155(2) 0.0642(10) Uani 1 1 d D . . . .
H26 H 0.765(4) 0.300(2) 0.339(3) 0.077 Uiso 1 1 d D U . . .
C59 C 0.7928(5) 0.2518(5) 0.2502(4) 0.092(2) Uani 1 1 d D . . . .
H59A H 0.8532 0.2884 0.2605 0.137 Uiso 1 1 calc R U . . .
H59B H 0.7471 0.2727 0.2112 0.137 Uiso 1 1 calc R U . . .
H59C H 0.8060 0.1972 0.2332 0.137 Uiso 1 1 calc R U . . .
Cl11 Cl 0.03427(13) 0.07504(10) 0.61261(12) 0.0851(5) Uani 1 1 d . . . . .
O51 O -0.0871(3) 0.0903(3) 0.4514(3) 0.0766(12) Uani 1 1 d D . . . .
H511 H -0.069(6) 0.046(4) 0.424(4) 0.115 Uiso 1 1 d D U . . .
H512 H -0.070(6) 0.083(5) 0.503(2) 0.115 Uiso 1 1 d D U . . .
O61 O 0.8090(5) -0.0219(5) 0.2613(4) 0.133(3) Uani 1 1 d D . . . .
H61 H 0.8538 -0.0191 0.2983 0.200 Uiso 1 1 calc DR U . . .
C61 C 0.8485(7) -0.0154(9) 0.1958(7) 0.164(5) Uani 1 1 d D . . . .
H61A H 0.8801 0.0400 0.1956 0.246 Uiso 1 1 calc R U . . .
H61B H 0.7969 -0.0271 0.1521 0.246 Uiso 1 1 calc R U . . .
H61C H 0.8962 -0.0546 0.1939 0.246 Uiso 1 1 calc R U . . .
O62 O 0.1203(9) 0.3866(7) -0.0684(7) 0.224(5) Uiso 1 1 d D . . . .
C62A C 0.0247(15) 0.3798(18) -0.0453(17) 0.144(10) Uiso 0.5 1 d D . P B 1
C62B C 0.049(2) 0.410(2) -0.0214(19) 0.189(15) Uiso 0.5 1 d D . P B 2
N71A N 0.294(3) 0.596(2) -0.014(2) 0.111(3) Uiso 0.3 1 d D . P C 1
C71A C 0.241(3) 0.646(2) -0.025(3) 0.100(4) Uiso 0.3 1 d D . P C 1
C72A C 0.178(2) 0.7040(19) -0.0545(19) 0.096(10) Uiso 0.3 1 d D . P C 1
N71B N 0.2889(11) 0.6071(9) 0.0049(8) 0.111(3) Uiso 0.7 1 d D . P D 2
C71B C 0.2431(14) 0.6599(10) -0.0120(10) 0.100(4) Uiso 0.7 1 d D . P D 2
C72B C 0.1886(10) 0.7267(9) -0.0306(9) 0.101(5) Uiso 0.7 1 d D . P D 2
N72A N 0.192(2) 0.2642(17) -0.3089(12) 0.132(5) Uiso 0.5 1 d D . P E 1
C73A C 0.171(2) 0.2661(18) -0.2477(15) 0.121(5) Uiso 0.5 1 d D . P E 1
C74A C 0.1611(19) 0.2962(17) -0.1772(14) 0.150(8) Uiso 0.5 1 d D . P E 1
N72B N 0.1407(11) 0.2403(10) -0.1872(9) 0.103(4) Uiso 0.5 1 d D . P F 2
C73B C 0.160(2) 0.2455(18) -0.2441(14) 0.121(5) Uiso 0.5 1 d D . P F 2
C74B C 0.174(3) 0.249(2) -0.3210(13) 0.132(5) Uiso 0.5 1 d D . P F 2
N73A N -0.1277(11) 0.4530(9) 0.1789(9) 0.121(5) Uiso 0.5 1 d D . P G 1
C75A C -0.1928(9) 0.4863(8) 0.1876(8) 0.072(3) Uiso 0.5 1 d D . P G 1
C76A C -0.2655(14) 0.5348(12) 0.1788(13) 0.133(7) Uiso 0.5 1 d D . P G 1
O63B O 0.0586(13) 0.4296(11) 0.1873(11) 0.180(7) Uiso 0.5 1 d D . P H 2
C63B C -0.0408(14) 0.4324(14) 0.1530(13) 0.136(7) Uiso 0.5 1 d D . P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O13 2.252(3) . ?
Mn1 O13 2.252(3) 2_666 ?
Mn1 O10 2.314(3) . ?
Mn1 O10 2.314(3) 2_666 ?
Mn1 O7 2.314(3) . ?
Mn1 O7 2.314(3) 2_666 ?
Mn1 O1 2.579(3) 2_666 ?
Mn1 O1 2.579(3) . ?
Mn2 O7 1.843(3) . ?
Mn2 O1 1.887(3) . ?
Mn2 O6 1.898(4) . ?
Mn2 O2 1.921(3) . ?
Mn2 Cl1 2.6834(15) . ?
Mn2 Cl3 2.8851(15) . ?
Mn2 Mn3 3.2240(12) . ?
Mn2 Mn4 3.2254(11) . ?
Mn3 O10 1.847(3) . ?
Mn3 O1 1.879(3) . ?
Mn3 O9 1.892(3) . ?
Mn3 O3 1.923(3) . ?
Mn3 Cl2 2.6861(15) . ?
Mn3 Cl1 2.7983(15) . ?
Mn3 Mn4 3.1667(10) . ?
Mn4 O13 1.847(3) . ?
Mn4 O1 1.870(3) . ?
Mn4 O12 1.883(3) . ?
Mn4 O4 1.924(3) . ?
Mn4 Cl2 2.7242(16) . ?
Mn4 Cl3 2.7439(16) . ?
Mn5 O16 1.866(4) . ?
Mn5 O15 1.899(4) . ?
Mn5 O3 1.910(4) . ?
Mn5 O2 1.931(3) . ?
Mn5 O5 2.211(3) . ?
Mn5 Cl1 2.7350(13) . ?
Mn5 Mn7 3.0975(11) . ?
Mn5 Mn6 3.1064(11) . ?
Mn5 Mn9 3.2203(12) . ?
Mn6 O19 1.885(3) . ?
Mn6 O18 1.893(3) . ?
Mn6 O4 1.901(3) . ?
Mn6 O3 1.931(3) . ?
Mn6 O5 2.220(4) . ?
Mn6 Cl2 2.7340(14) . ?
Mn6 Mn7 3.1011(12) . ?
Mn6 Mn10 3.2135(11) . ?
Mn7 O21 1.889(3) . ?
Mn7 O22 1.891(4) . ?
Mn7 O2 1.910(3) . ?
Mn7 O4 1.937(4) . ?
Mn7 O5 2.206(4) . ?
Mn7 Cl3 2.7439(14) . ?
Mn7 Mn8 3.2205(11) . ?
Mn8 O22 2.202(3) . ?
Mn8 O8 2.206(4) . ?
Mn8 O17 2.222(4) . ?
Mn8 O2 2.239(3) . ?
Mn8 O24 2.244(4) . ?
Mn8 O6 2.330(3) . ?
Mn8 O15 2.352(4) . ?
Mn9 O11 2.191(4) . ?
Mn9 O25A 2.19(2) . ?
Mn9 O16 2.196(4) . ?
Mn9 O20 2.235(3) . ?
Mn9 O3 2.250(3) . ?
Mn9 O9 2.323(3) . ?
Mn9 N1B 2.33(3) . ?
Mn9 O18 2.375(3) . ?
Mn10 O23 2.186(3) . ?
Mn10 O19 2.187(4) . ?
Mn10 O14 2.233(4) . ?
Mn10 O4 2.253(3) . ?
Mn10 O26 2.281(4) . ?
Mn10 O12 2.287(3) . ?
Mn10 O21 2.402(3) . ?
O5 C1 1.360(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O6 C2 1.359(6) . ?
C2 C7 1.394(7) . ?
C2 C3 1.397(6) . ?
C3 C4 1.393(7) . ?
C3 C8 1.500(7) . ?
C4 C5 1.391(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(7) . ?
C5 C10 1.501(8) . ?
C6 C7 1.385(8) . ?
C6 H6A 0.9500 . ?
C7 C9 1.508(7) . ?
C8 O7 1.423(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O8 1.426(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O8 H8 0.86(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O9 C11 1.365(5) . ?
C11 C16 1.391(7) . ?
C11 C12 1.409(7) . ?
C12 C13 1.378(6) . ?
C12 C17 1.509(7) . ?
C13 C14 1.385(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(7) . ?
C14 C19 1.520(7) . ?
C15 C16 1.395(7) . ?
C15 H15A 0.9500 . ?
C16 C18 1.496(7) . ?
C17 O10 1.412(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O11 1.443(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O11 H11 0.88(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O12 C20 1.359(6) . ?
C20 C21 1.397(7) . ?
C20 C25 1.404(7) . ?
C21 C22 1.392(7) . ?
C21 C26 1.507(7) . ?
C22 C23 1.393(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(7) . ?
C23 C28 1.509(8) . ?
C24 C25 1.392(7) . ?
C24 H24A 0.9500 . ?
C25 C27 1.504(7) . ?
C26 O13 1.428(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O14 1.438(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O14 H14 0.91(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O15 C29 1.363(6) . ?
C29 C30 1.389(8) . ?
C29 C34 1.398(8) . ?
C30 C31 1.407(7) . ?
C30 C35 1.518(8) . ?
C31 C32 1.394(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(10) . ?
C32 C37 1.529(8) . ?
C33 C34 1.404(8) . ?
C33 H33A 0.9500 . ?
C34 C36 1.487(9) . ?
C35 O16 1.434(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O17 1.447(7) . ?
C36 H36A 0.9500 . ?
O17 H17 0.83(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O18 C38 1.371(5) . ?
C38 C43 1.387(7) . ?
C38 C39 1.395(7) . ?
C39 C40 1.385(7) . ?
C39 C44 1.519(7) . ?
C40 C41 1.400(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.376(7) . ?
C41 C46 1.507(7) . ?
C42 C43 1.398(6) . ?
C42 H42A 0.9500 . ?
C43 C45 1.504(7) . ?
C44 O19 1.425(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O20 1.428(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O20 H20 0.88(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O21 C47 1.357(6) . ?
C47 C48 1.390(8) . ?
C47 C52 1.396(7) . ?
C48 C49 1.394(7) . ?
C48 C53 1.516(7) . ?
C49 C50 1.391(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.391(8) . ?
C50 C55 1.499(7) . ?
C51 C52 1.394(7) . ?
C51 H51A 0.9500 . ?
C52 C54 1.498(8) . ?
C53 O22 1.415(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O23 1.429(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O23 H23 0.88(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O24 C56 1.431(7) . ?
O24 H24 0.87(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O25A C57A 1.452(14) . ?
O25A H25A 0.9500 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
N1B C57B 1.206(16) . ?
C57B C58B 1.44(3) . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
O26 C59 1.396(7) . ?
O26 H26 0.93(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O51 H511 0.93(4) . ?
O51 H512 0.94(4) . ?
O61 C61 1.400(10) . ?
O61 H61 0.8400 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O62 C62A 1.473(14) . ?
O62 C62B 1.484(15) . ?
N71A C71A 1.174(16) . ?
C71A C72A 1.436(17) . ?
N71B C71B 1.161(12) . ?
C71B C72B 1.432(13) . ?
N72A C73A 1.201(16) . ?
C73A C74A 1.375(18) . ?
N72B C73B 1.120(16) . ?
C73B C74B 1.445(18) . ?
N73A C75A 1.141(14) . ?
C75A C76A 1.355(16) . ?
O63B C63B 1.444(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Mn1 O13 180.0 . 2_666 ?
O13 Mn1 O10 99.16(11) . . ?
O13 Mn1 O10 80.84(11) 2_666 . ?
O13 Mn1 O10 80.84(11) . 2_666 ?
O13 Mn1 O10 99.16(11) 2_666 2_666 ?
O10 Mn1 O10 180.0 . 2_666 ?
O13 Mn1 O7 100.18(11) . . ?
O13 Mn1 O7 79.82(11) 2_666 . ?
O10 Mn1 O7 101.18(12) . . ?
O10 Mn1 O7 78.82(12) 2_666 . ?
O13 Mn1 O7 79.82(11) . 2_666 ?
O13 Mn1 O7 100.18(11) 2_666 2_666 ?
O10 Mn1 O7 78.82(12) . 2_666 ?
O10 Mn1 O7 101.18(12) 2_666 2_666 ?
O7 Mn1 O7 180.0 . 2_666 ?
O13 Mn1 O1 117.05(10) . 2_666 ?
O13 Mn1 O1 62.95(10) 2_666 2_666 ?
O10 Mn1 O1 118.36(10) . 2_666 ?
O10 Mn1 O1 61.65(10) 2_666 2_666 ?
O7 Mn1 O1 117.57(10) . 2_666 ?
O7 Mn1 O1 62.43(10) 2_666 2_666 ?
O13 Mn1 O1 62.95(10) . . ?
O13 Mn1 O1 117.05(10) 2_666 . ?
O10 Mn1 O1 61.64(10) . . ?
O10 Mn1 O1 118.35(10) 2_666 . ?
O7 Mn1 O1 62.43(10) . . ?
O7 Mn1 O1 117.57(10) 2_666 . ?
O1 Mn1 O1 180.00(9) 2_666 . ?
O7 Mn2 O1 86.07(14) . . ?
O7 Mn2 O6 95.57(14) . . ?
O1 Mn2 O6 170.99(14) . . ?
O7 Mn2 O2 178.57(15) . . ?
O1 Mn2 O2 93.56(13) . . ?
O6 Mn2 O2 85.01(14) . . ?
O7 Mn2 Cl1 98.79(11) . . ?
O1 Mn2 Cl1 86.31(10) . . ?
O6 Mn2 Cl1 102.15(11) . . ?
O2 Mn2 Cl1 79.81(10) . . ?
O7 Mn2 Cl3 98.22(11) . . ?
O1 Mn2 Cl3 83.38(10) . . ?
O6 Mn2 Cl3 87.62(11) . . ?
O2 Mn2 Cl3 83.10(10) . . ?
Cl1 Mn2 Cl3 159.42(4) . . ?
O7 Mn2 Mn3 95.48(11) . . ?
O1 Mn2 Mn3 31.04(10) . . ?
O6 Mn2 Mn3 156.54(11) . . ?
O2 Mn2 Mn3 83.52(11) . . ?
Cl1 Mn2 Mn3 55.64(4) . . ?
Cl3 Mn2 Mn3 111.15(4) . . ?
O7 Mn2 Mn4 94.78(10) . . ?
O1 Mn2 Mn4 30.68(9) . . ?
O6 Mn2 Mn4 140.34(11) . . ?
O2 Mn2 Mn4 85.58(10) . . ?
Cl1 Mn2 Mn4 113.89(4) . . ?
Cl3 Mn2 Mn4 53.01(3) . . ?
Mn3 Mn2 Mn4 58.81(2) . . ?
O10 Mn3 O1 85.01(14) . . ?
O10 Mn3 O9 96.23(14) . . ?
O1 Mn3 O9 172.89(15) . . ?
O10 Mn3 O3 176.14(15) . . ?
O1 Mn3 O3 94.02(13) . . ?
O9 Mn3 O3 85.19(13) . . ?
O10 Mn3 Cl2 95.88(11) . . ?
O1 Mn3 Cl2 86.68(10) . . ?
O9 Mn3 Cl2 100.13(11) . . ?
O3 Mn3 Cl2 80.32(10) . . ?
O10 Mn3 Cl1 100.35(11) . . ?
O1 Mn3 Cl1 83.17(11) . . ?
O9 Mn3 Cl1 89.72(11) . . ?
O3 Mn3 Cl1 83.23(11) . . ?
Cl2 Mn3 Cl1 159.99(5) . . ?
O10 Mn3 Mn4 92.92(10) . . ?
O1 Mn3 Mn4 32.26(9) . . ?
O9 Mn3 Mn4 154.10(11) . . ?
O3 Mn3 Mn4 84.31(10) . . ?
Cl2 Mn3 Mn4 54.74(3) . . ?
Cl1 Mn3 Mn4 112.40(4) . . ?
O10 Mn3 Mn2 95.43(11) . . ?
O1 Mn3 Mn2 31.20(10) . . ?
O9 Mn3 Mn2 141.76(11) . . ?
O3 Mn3 Mn2 85.59(11) . . ?
Cl2 Mn3 Mn2 114.71(4) . . ?
Cl1 Mn3 Mn2 52.34(3) . . ?
Mn4 Mn3 Mn2 60.62(2) . . ?
O13 Mn4 O1 86.12(13) . . ?
O13 Mn4 O12 95.32(14) . . ?
O1 Mn4 O12 174.08(16) . . ?
O13 Mn4 O4 174.90(16) . . ?
O1 Mn4 O4 93.67(13) . . ?
O12 Mn4 O4 85.41(13) . . ?
O13 Mn4 Cl2 101.21(12) . . ?
O1 Mn4 Cl2 85.75(11) . . ?
O12 Mn4 Cl2 88.34(12) . . ?
O4 Mn4 Cl2 83.85(11) . . ?
O13 Mn4 Cl3 96.07(12) . . ?
O1 Mn4 Cl3 87.80(11) . . ?
O12 Mn4 Cl3 97.74(12) . . ?
O4 Mn4 Cl3 78.84(11) . . ?
Cl2 Mn4 Cl3 161.08(5) . . ?
O13 Mn4 Mn3 96.63(10) . . ?
O1 Mn4 Mn3 32.43(10) . . ?
O12 Mn4 Mn3 141.66(12) . . ?
O4 Mn4 Mn3 85.82(10) . . ?
Cl2 Mn4 Mn3 53.62(3) . . ?
Cl3 Mn4 Mn3 116.95(4) . . ?
O13 Mn4 Mn2 93.82(11) . . ?
O1 Mn4 Mn2 31.01(10) . . ?
O12 Mn4 Mn2 154.07(11) . . ?
O4 Mn4 Mn2 83.47(10) . . ?
Cl2 Mn4 Mn2 113.56(4) . . ?
Cl3 Mn4 Mn2 57.12(3) . . ?
Mn3 Mn4 Mn2 60.57(2) . . ?
O16 Mn5 O15 93.99(16) . . ?
O16 Mn5 O3 84.57(15) . . ?
O15 Mn5 O3 175.67(13) . . ?
O16 Mn5 O2 174.20(13) . . ?
O15 Mn5 O2 85.54(15) . . ?
O3 Mn5 O2 96.30(14) . . ?
O16 Mn5 O5 104.59(14) . . ?
O15 Mn5 O5 94.75(14) . . ?
O3 Mn5 O5 81.68(13) . . ?
O2 Mn5 O5 81.21(13) . . ?
O16 Mn5 Cl1 96.08(10) . . ?
O15 Mn5 Cl1 98.99(10) . . ?
O3 Mn5 Cl1 85.24(9) . . ?
O2 Mn5 Cl1 78.30(9) . . ?
O5 Mn5 Cl1 154.26(10) . . ?
O16 Mn5 Mn7 149.73(10) . . ?
O15 Mn5 Mn7 92.88(11) . . ?
O3 Mn5 Mn7 86.37(10) . . ?
O2 Mn5 Mn7 36.03(9) . . ?
O5 Mn5 Mn7 45.41(9) . . ?
Cl1 Mn5 Mn7 111.88(4) . . ?
O16 Mn5 Mn6 97.55(11) . . ?
O15 Mn5 Mn6 140.34(10) . . ?
O3 Mn5 Mn6 36.25(9) . . ?
O2 Mn5 Mn6 86.41(10) . . ?
O5 Mn5 Mn6 45.61(10) . . ?
Cl1 Mn5 Mn6 117.20(4) . . ?
Mn7 Mn5 Mn6 59.98(2) . . ?
O16 Mn5 Mn9 41.30(11) . . ?
O15 Mn5 Mn9 135.06(11) . . ?
O3 Mn5 Mn9 43.28(10) . . ?
O2 Mn5 Mn9 139.39(10) . . ?
O5 Mn5 Mn9 93.65(10) . . ?
Cl1 Mn5 Mn9 91.86(4) . . ?
Mn7 Mn5 Mn9 123.07(3) . . ?
Mn6 Mn5 Mn9 63.12(3) . . ?
O19 Mn6 O18 94.43(14) . . ?
O19 Mn6 O4 84.81(14) . . ?
O18 Mn6 O4 176.45(15) . . ?
O19 Mn6 O3 175.01(15) . . ?
O18 Mn6 O3 85.49(13) . . ?
O4 Mn6 O3 95.58(13) . . ?
O19 Mn6 O5 103.98(14) . . ?
O18 Mn6 O5 95.16(15) . . ?
O4 Mn6 O5 81.68(14) . . ?
O3 Mn6 O5 80.99(13) . . ?
O19 Mn6 Cl2 96.17(11) . . ?
O18 Mn6 Cl2 99.54(12) . . ?
O4 Mn6 Cl2 83.99(10) . . ?
O3 Mn6 Cl2 78.94(10) . . ?
O5 Mn6 Cl2 154.00(9) . . ?
O19 Mn6 Mn7 97.24(12) . . ?
O18 Mn6 Mn7 140.45(12) . . ?
O4 Mn6 Mn7 36.50(10) . . ?
O3 Mn6 Mn7 85.92(11) . . ?
O5 Mn6 Mn7 45.34(9) . . ?
Cl2 Mn6 Mn7 116.47(4) . . ?
O19 Mn6 Mn5 149.12(12) . . ?
O18 Mn6 Mn5 92.70(11) . . ?
O4 Mn6 Mn5 86.24(10) . . ?
O3 Mn6 Mn5 35.79(10) . . ?
O5 Mn6 Mn5 45.38(8) . . ?
Cl2 Mn6 Mn5 112.20(4) . . ?
Mn7 Mn6 Mn5 59.87(3) . . ?
O19 Mn6 Mn10 41.33(11) . . ?
O18 Mn6 Mn10 135.69(10) . . ?
O4 Mn6 Mn10 43.49(9) . . ?
O3 Mn6 Mn10 138.77(10) . . ?
O5 Mn6 Mn10 94.50(9) . . ?
Cl2 Mn6 Mn10 89.83(4) . . ?
Mn7 Mn6 Mn10 63.80(3) . . ?
Mn5 Mn6 Mn10 123.60(3) . . ?
O21 Mn7 O22 94.57(14) . . ?
O21 Mn7 O2 176.33(14) . . ?
O22 Mn7 O2 84.58(14) . . ?
O21 Mn7 O4 85.06(14) . . ?
O22 Mn7 O4 175.23(15) . . ?
O2 Mn7 O4 96.08(13) . . ?
O21 Mn7 O5 94.94(13) . . ?
O22 Mn7 O5 103.50(15) . . ?
O2 Mn7 O5 81.80(13) . . ?
O4 Mn7 O5 81.26(14) . . ?
O21 Mn7 Cl3 96.35(11) . . ?
O22 Mn7 Cl3 96.70(11) . . ?
O2 Mn7 Cl3 87.30(10) . . ?
O4 Mn7 Cl3 78.63(10) . . ?
O5 Mn7 Cl3 155.93(10) . . ?
O21 Mn7 Mn5 140.40(11) . . ?
O22 Mn7 Mn5 97.34(11) . . ?
O2 Mn7 Mn5 36.48(10) . . ?
O4 Mn7 Mn5 85.89(10) . . ?
O5 Mn7 Mn5 45.55(8) . . ?
Cl3 Mn7 Mn5 119.39(4) . . ?
O21 Mn7 Mn6 92.03(11) . . ?
O22 Mn7 Mn6 149.03(11) . . ?
O2 Mn7 Mn6 86.91(11) . . ?
O4 Mn7 Mn6 35.71(10) . . ?
O5 Mn7 Mn6 45.71(10) . . ?
Cl3 Mn7 Mn6 112.59(4) . . ?
Mn5 Mn7 Mn6 60.15(2) . . ?
O21 Mn7 Mn8 136.04(11) . . ?
O22 Mn7 Mn8 41.67(10) . . ?
O2 Mn7 Mn8 42.93(10) . . ?
O4 Mn7 Mn8 138.90(9) . . ?
O5 Mn7 Mn8 92.89(9) . . ?
Cl3 Mn7 Mn8 93.61(4) . . ?
Mn5 Mn7 Mn8 62.77(3) . . ?
Mn6 Mn7 Mn8 122.90(3) . . ?
O22 Mn8 O8 95.83(15) . . ?
O22 Mn8 O17 87.92(14) . . ?
O8 Mn8 O17 80.28(16) . . ?
O22 Mn8 O2 70.34(12) . . ?
O8 Mn8 O2 138.59(14) . . ?
O17 Mn8 O2 135.27(14) . . ?
O22 Mn8 O24 174.89(14) . . ?
O8 Mn8 O24 87.62(18) . . ?
O17 Mn8 O24 88.95(17) . . ?
O2 Mn8 O24 109.39(17) . . ?
O22 Mn8 O6 102.16(12) . . ?
O8 Mn8 O6 76.97(13) . . ?
O17 Mn8 O6 155.89(15) . . ?
O2 Mn8 O6 68.76(12) . . ?
O24 Mn8 O6 82.27(13) . . ?
O22 Mn8 O15 98.23(13) . . ?
O8 Mn8 O15 152.30(15) . . ?
O17 Mn8 O15 76.52(15) . . ?
O2 Mn8 O15 68.98(12) . . ?
O24 Mn8 O15 77.10(15) . . ?
O6 Mn8 O15 122.63(12) . . ?
O22 Mn8 Mn7 34.81(9) . . ?
O8 Mn8 Mn7 121.64(13) . . ?
O17 Mn8 Mn7 113.64(11) . . ?
O2 Mn8 Mn7 35.53(8) . . ?
O24 Mn8 Mn7 144.57(15) . . ?
O6 Mn8 Mn7 85.42(9) . . ?
O15 Mn8 Mn7 81.99(9) . . ?
O11 Mn9 O25A 87.1(7) . . ?
O11 Mn9 O16 90.22(15) . . ?
O25A Mn9 O16 173.9(3) . . ?
O11 Mn9 O20 83.86(13) . . ?
O25A Mn9 O20 90.1(4) . . ?
O16 Mn9 O20 84.19(14) . . ?
O11 Mn9 O3 134.05(13) . . ?
O25A Mn9 O3 116.0(4) . . ?
O16 Mn9 O3 69.68(12) . . ?
O20 Mn9 O3 131.55(13) . . ?
O11 Mn9 O9 77.47(12) . . ?
O25A Mn9 O9 80.8(5) . . ?
O16 Mn9 O9 104.01(13) . . ?
O20 Mn9 O9 159.52(13) . . ?
O3 Mn9 O9 68.74(11) . . ?
O11 Mn9 N1B 83.0(8) . . ?
O16 Mn9 N1B 164.2(4) . . ?
O20 Mn9 N1B 81.0(5) . . ?
O3 Mn9 N1B 124.8(5) . . ?
O9 Mn9 N1B 88.4(7) . . ?
O11 Mn9 O18 157.62(13) . . ?
O25A Mn9 O18 82.6(8) . . ?
O16 Mn9 O18 98.01(13) . . ?
O20 Mn9 O18 76.38(12) . . ?
O3 Mn9 O18 68.22(11) . . ?
O9 Mn9 O18 120.00(12) . . ?
N1B Mn9 O18 83.6(9) . . ?
O11 Mn9 Mn5 115.19(12) . . ?
O25A Mn9 Mn5 151.4(4) . . ?
O16 Mn9 Mn5 34.11(9) . . ?
O20 Mn9 Mn5 109.05(11) . . ?
O3 Mn9 Mn5 35.58(9) . . ?
O9 Mn9 Mn5 86.72(9) . . ?
N1B Mn9 Mn5 159.5(6) . . ?
O18 Mn9 Mn5 81.65(9) . . ?
O23 Mn10 O19 93.79(14) . . ?
O23 Mn10 O14 80.75(14) . . ?
O19 Mn10 O14 92.45(14) . . ?
O23 Mn10 O4 137.12(13) . . ?
O19 Mn10 O4 70.17(12) . . ?
O14 Mn10 O4 137.21(13) . . ?
O23 Mn10 O26 89.10(15) . . ?
O19 Mn10 O26 174.71(14) . . ?
O14 Mn10 O26 92.38(15) . . ?
O4 Mn10 O26 104.74(14) . . ?
O23 Mn10 O12 152.56(13) . . ?
O19 Mn10 O12 105.13(13) . . ?
O14 Mn10 O12 78.79(12) . . ?
O4 Mn10 O12 69.31(11) . . ?
O26 Mn10 O12 73.75(13) . . ?
O23 Mn10 O21 75.52(13) . . ?
O19 Mn10 O21 96.07(13) . . ?
O14 Mn10 O21 155.23(12) . . ?
O4 Mn10 O21 67.44(11) . . ?
O26 Mn10 O21 80.36(14) . . ?
O12 Mn10 O21 120.83(11) . . ?
O23 Mn10 Mn6 119.21(11) . . ?
O19 Mn10 Mn6 34.69(8) . . ?
O14 Mn10 Mn6 117.80(11) . . ?
O4 Mn10 Mn6 35.49(9) . . ?
O26 Mn10 Mn6 140.23(11) . . ?
O12 Mn10 Mn6 86.69(8) . . ?
O21 Mn10 Mn6 80.70(8) . . ?
Mn4 O1 Mn3 115.31(17) . . ?
Mn4 O1 Mn2 118.31(17) . . ?
Mn3 O1 Mn2 117.76(16) . . ?
Mn4 O1 Mn1 98.76(12) . . ?
Mn3 O1 Mn1 100.92(12) . . ?
Mn2 O1 Mn1 99.90(12) . . ?
Mn7 O2 Mn2 116.77(16) . . ?
Mn7 O2 Mn5 107.49(15) . . ?
Mn2 O2 Mn5 120.56(16) . . ?
Mn7 O2 Mn8 101.54(14) . . ?
Mn2 O2 Mn8 103.75(14) . . ?
Mn5 O2 Mn8 104.03(14) . . ?
Mn5 O3 Mn3 117.02(16) . . ?
Mn5 O3 Mn6 107.96(15) . . ?
Mn3 O3 Mn6 119.92(16) . . ?
Mn5 O3 Mn9 101.14(13) . . ?
Mn3 O3 Mn9 103.56(14) . . ?
Mn6 O3 Mn9 104.54(14) . . ?
Mn6 O4 Mn4 116.74(17) . . ?
Mn6 O4 Mn7 107.79(15) . . ?
Mn4 O4 Mn7 120.81(17) . . ?
Mn6 O4 Mn10 101.02(14) . . ?
Mn4 O4 Mn10 102.28(14) . . ?
Mn7 O4 Mn10 105.38(14) . . ?
Mn2 Cl1 Mn5 76.25(4) . . ?
Mn2 Cl1 Mn3 72.02(4) . . ?
Mn5 Cl1 Mn3 72.40(4) . . ?
Mn3 Cl2 Mn4 71.64(4) . . ?
Mn3 Cl2 Mn6 75.98(4) . . ?
Mn4 Cl2 Mn6 73.25(4) . . ?
Mn4 Cl3 Mn7 75.44(4) . . ?
Mn4 Cl3 Mn2 69.87(4) . . ?
Mn7 Cl3 Mn2 70.80(4) . . ?
C1 O5 Mn7 121.4(3) . . ?
C1 O5 Mn5 130.1(3) . . ?
Mn7 O5 Mn5 89.05(12) . . ?
C1 O5 Mn6 126.2(3) . . ?
Mn7 O5 Mn6 88.95(13) . . ?
Mn5 O5 Mn6 89.01(12) . . ?
O5 C1 H1A 109.5 . . ?
O5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 O6 Mn2 123.0(3) . . ?
C2 O6 Mn8 135.1(3) . . ?
Mn2 O6 Mn8 101.20(14) . . ?
O6 C2 C7 118.5(4) . . ?
O6 C2 C3 121.2(5) . . ?
C7 C2 C3 120.2(5) . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 C8 121.6(4) . . ?
C2 C3 C8 120.2(4) . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 H4A 118.5 . . ?
C3 C4 H4A 118.5 . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C10 121.8(5) . . ?
C6 C5 C10 121.2(5) . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C2 119.6(5) . . ?
C6 C7 C9 120.2(5) . . ?
C2 C7 C9 120.2(5) . . ?
O7 C8 C3 113.2(4) . . ?
O7 C8 H8A 108.9 . . ?
C3 C8 H8A 108.9 . . ?
O7 C8 H8B 108.9 . . ?
C3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 O7 Mn2 118.2(3) . . ?
C8 O7 Mn1 127.7(3) . . ?
Mn2 O7 Mn1 111.59(15) . . ?
O8 C9 C7 114.8(5) . . ?
O8 C9 H9A 108.6 . . ?
C7 C9 H9A 108.6 . . ?
O8 C9 H9B 108.6 . . ?
C7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C9 O8 Mn8 118.2(4) . . ?
C9 O8 H8 112(5) . . ?
Mn8 O8 H8 106(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O9 Mn3 121.2(3) . . ?
C11 O9 Mn9 134.2(3) . . ?
Mn3 O9 Mn9 101.91(13) . . ?
O9 C11 C16 120.0(4) . . ?
O9 C11 C12 119.7(4) . . ?
C16 C11 C12 120.2(4) . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 C17 121.5(4) . . ?
C11 C12 C17 119.3(4) . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 C19 120.4(5) . . ?
C15 C14 C19 122.0(5) . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C11 C16 C15 118.7(5) . . ?
C11 C16 C18 120.7(4) . . ?
C15 C16 C18 120.0(5) . . ?
O10 C17 C12 112.4(4) . . ?
O10 C17 H17A 109.1 . . ?
C12 C17 H17A 109.1 . . ?
O10 C17 H17B 109.1 . . ?
C12 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 O10 Mn3 116.9(3) . . ?
C17 O10 Mn1 128.9(3) . . ?
Mn3 O10 Mn1 112.38(15) . . ?
O11 C18 C16 114.9(5) . . ?
O11 C18 H18A 108.5 . . ?
C16 C18 H18A 108.5 . . ?
O11 C18 H18B 108.5 . . ?
C16 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 O11 Mn9 121.7(3) . . ?
C18 O11 H11 114(4) . . ?
Mn9 O11 H11 124(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O12 Mn4 122.2(3) . . ?
C20 O12 Mn10 133.6(3) . . ?
Mn4 O12 Mn10 102.36(14) . . ?
O12 C20 C21 120.5(4) . . ?
O12 C20 C25 119.6(4) . . ?
C21 C20 C25 119.9(5) . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 C26 121.3(4) . . ?
C20 C21 C26 119.3(5) . . ?
C21 C22 C23 121.6(5) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C28 120.8(5) . . ?
C24 C23 C28 121.4(5) . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C20 118.9(5) . . ?
C24 C25 C27 121.6(5) . . ?
C20 C25 C27 119.3(5) . . ?
O13 C26 C21 112.4(4) . . ?
O13 C26 H26A 109.1 . . ?
C21 C26 H26A 109.1 . . ?
O13 C26 H26B 109.1 . . ?
C21 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 O13 Mn4 117.8(3) . . ?
C26 O13 Mn1 128.0(3) . . ?
Mn4 O13 Mn1 112.08(15) . . ?
O14 C27 C25 113.3(5) . . ?
O14 C27 H27A 108.9 . . ?
C25 C27 H27A 108.9 . . ?
O14 C27 H27B 108.9 . . ?
C25 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 O14 Mn10 115.8(3) . . ?
C27 O14 H14 110(4) . . ?
Mn10 O14 H14 120(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O15 Mn5 121.2(3) . . ?
C29 O15 Mn8 134.4(4) . . ?
Mn5 O15 Mn8 100.93(14) . . ?
O15 C29 C30 120.4(5) . . ?
O15 C29 C34 119.3(5) . . ?
C30 C29 C34 120.3(5) . . ?
C29 C30 C31 119.3(6) . . ?
C29 C30 C35 119.9(5) . . ?
C31 C30 C35 120.8(6) . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 C37 121.4(6) . . ?
C31 C32 C37 120.0(7) . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C29 C34 C33 119.0(6) . . ?
C29 C34 C36 120.8(5) . . ?
C33 C34 C36 120.0(5) . . ?
O16 C35 C30 111.0(4) . . ?
O16 C35 H35A 109.4 . . ?
C30 C35 H35A 109.4 . . ?
O16 C35 H35B 109.4 . . ?
C30 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 O16 Mn5 119.7(4) . . ?
C35 O16 Mn9 133.3(3) . . ?
Mn5 O16 Mn9 104.58(15) . . ?
O17 C36 C34 114.2(5) . . ?
O17 C36 H36A 122.9 . . ?
C34 C36 H36A 122.9 . . ?
C36 O17 Mn8 117.9(4) . . ?
C36 O17 H17 116(5) . . ?
Mn8 O17 H17 115(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O18 Mn6 119.1(3) . . ?
C38 O18 Mn9 132.9(3) . . ?
Mn6 O18 Mn9 101.22(13) . . ?
O18 C38 C43 120.8(4) . . ?
O18 C38 C39 119.1(4) . . ?
C43 C38 C39 120.0(4) . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 C44 121.7(5) . . ?
C38 C39 C44 118.7(4) . . ?
C39 C40 C41 122.1(5) . . ?
C39 C40 H40A 119.0 . . ?
C41 C40 H40A 119.0 . . ?
C42 C41 C40 116.8(4) . . ?
C42 C41 C46 122.0(5) . . ?
C40 C41 C46 121.2(5) . . ?
C41 C42 C43 122.9(5) . . ?
C41 C42 H42A 118.5 . . ?
C43 C42 H42A 118.5 . . ?
C38 C43 C42 118.8(5) . . ?
C38 C43 C45 121.3(4) . . ?
C42 C43 C45 119.7(5) . . ?
O19 C44 C39 110.8(4) . . ?
O19 C44 H44A 109.5 . . ?
C39 C44 H44A 109.5 . . ?
O19 C44 H44B 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 O19 Mn6 117.4(3) . . ?
C44 O19 Mn10 136.4(3) . . ?
Mn6 O19 Mn10 103.99(15) . . ?
O20 C45 C43 114.5(5) . . ?
O20 C45 H45A 108.6 . . ?
C43 C45 H45A 108.6 . . ?
O20 C45 H45B 108.6 . . ?
C43 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C45 O20 Mn9 118.0(3) . . ?
C45 O20 H20 110(4) . . ?
Mn9 O20 H20 122(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O21 Mn7 124.1(3) . . ?
C47 O21 Mn10 133.8(3) . . ?
Mn7 O21 Mn10 101.49(13) . . ?
O21 C47 C48 121.6(4) . . ?
O21 C47 C52 118.1(5) . . ?
C48 C47 C52 120.3(4) . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 C53 120.4(4) . . ?
C49 C48 C53 120.4(5) . . ?
C50 C49 C48 122.2(5) . . ?
C50 C49 H49A 118.9 . . ?
C48 C49 H49A 118.9 . . ?
C49 C50 C51 116.9(5) . . ?
C49 C50 C55 121.7(6) . . ?
C51 C50 C55 121.4(5) . . ?
C50 C51 C52 122.7(5) . . ?
C50 C51 H51A 118.6 . . ?
C52 C51 H51A 118.6 . . ?
C51 C52 C47 118.5(5) . . ?
C51 C52 C54 121.7(4) . . ?
C47 C52 C54 119.8(5) . . ?
O22 C53 C48 112.5(4) . . ?
O22 C53 H53A 109.1 . . ?
C48 C53 H53A 109.1 . . ?
O22 C53 H53B 109.1 . . ?
C48 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C53 O22 Mn7 118.2(3) . . ?
C53 O22 Mn8 133.2(3) . . ?
Mn7 O22 Mn8 103.52(15) . . ?
O23 C54 C52 113.9(4) . . ?
O23 C54 H54A 108.8 . . ?
C52 C54 H54A 108.8 . . ?
O23 C54 H54B 108.8 . . ?
C52 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C54 O23 Mn10 119.3(3) . . ?
C54 O23 H23 116(4) . . ?
Mn10 O23 H23 123(4) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O24 Mn8 128.8(4) . . ?
C56 O24 H24 109(5) . . ?
Mn8 O24 H24 105(5) . . ?
O24 C56 H56A 109.5 . . ?
O24 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O24 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57A O25A Mn9 137.4(16) . . ?
C57A O25A H25A 111.3 . . ?
Mn9 O25A H25A 111.3 . . ?
O25A C57A H57A 109.5 . . ?
O25A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
O25A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C57B N1B Mn9 118.2(17) . . ?
N1B C57B C58B 162(2) . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
H58A C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C59 O26 Mn10 127.9(4) . . ?
C59 O26 H26 105(4) . . ?
Mn10 O26 H26 120(4) . . ?
O26 C59 H59A 109.5 . . ?
O26 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O26 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H511 O51 H512 108(7) . . ?
C61 O61 H61 109.5 . . ?
O61 C61 H61A 109.5 . . ?
O61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N71A C71A C72A 169(5) . . ?
N71B C71B C72B 178(2) . . ?
N72A C73A C74A 159(3) . . ?
N72B C73B C74B 173(4) . . ?
N73A C75A C76A 163.0(19) . . ?

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
O8 H8 N71A 0.86(4) 2.13(6) 2.91(3) 151(7) .
O8 H8 N71B 0.86(4) 2.13(4) 2.954(14) 160(7) .
O11 H11 O51 0.88(4) 1.85(4) 2.714(6) 165(6) .
O14 H14 O51 0.91(3) 1.89(4) 2.764(6) 160(6) 1_655
O17 H17 O62 0.83(4) 1.97(4) 2.753(13) 158(7) .
O20 H20 Cl11 0.88(3) 2.23(4) 3.088(4) 164(6) 2_556
O23 H23 O61 0.88(3) 1.79(4) 2.619(6) 157(6) .
O24 H24 O63B 0.87(4) 1.86(5) 2.62(2) 145(7) .
O25A H25A Cl11 0.95 2.69 3.50(3) 143.2 .
O26 H26 Cl3 0.93(3) 2.88(6) 3.336(4) 112(4) .
O51 H511 Cl11 0.93(4) 2.20(4) 3.102(5) 164(7) 2_556
O51 H512 Cl11 0.94(4) 2.30(5) 3.178(6) 156(7) .
O61 H61 Cl11 0.84 2.37 3.143(6) 154.0 2_656
C8 H8A Cl2 0.99 2.84 3.826(5) 174.8 2_666
C17 H17A Cl3 0.99 2.93 3.900(5) 167.0 2_666
C26 H26A Cl1 0.99 2.85 3.834(5) 170.0 2_666

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 954053'
