#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102170.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_4102170
loop_
_publ_author_name
'Cai-Ming Liu'
'Ren-Gen Xiong'
'De-Qing Zhang'
'Dao-Ben Zhu'
_publ_section_title
;
 Nanoscale Homochiral C3-Symmetric Mixed-Valence Manganese Cluster
 Complexes with Both Ferromagnetic and Ferroelectric Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4044
_journal_page_last               4045
_journal_paper_doi               10.1021/ja910310p
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_sum            'C168 H222 Cl4 Mn25 N15 O112'
_chemical_formula_weight         5758.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.933(4)
_cell_length_b                   26.933(4)
_cell_length_c                   33.251(7)
_cell_measurement_reflns_used    22489
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      1.5041
_cell_volume                     20888(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            85359
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.4777
_exptl_absorpt_correction_T_min  0.3361
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8772
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(15)
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         21126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1157P)²+28.1919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                20295
_reflns_number_total             21126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910310p_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'RHOMBOHEDRAL' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4102170
loop_
_symmetry_equiv_pos_as_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'
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
Mn1 Mn 0.63383(3) 0.81735(3) 0.18482(2) 0.04211(17) Uani 1 1 d .
Mn2 Mn 0.58058(3) 0.72404(3) 0.12101(2) 0.04411(17) Uani 1 1 d .
Mn3 Mn 0.61443(3) 0.69902(3) 0.20259(3) 0.04189(17) Uani 1 1 d .
Mn4 Mn 0.49222(3) 0.71296(3) 0.20025(2) 0.03572(15) Uani 1 1 d .
Mn5 Mn 0.35625(3) 0.61090(3) 0.20123(2) 0.03556(15) Uani 1 1 d .
Mn6 Mn 0.41139(3) 0.68881(3) 0.28053(2) 0.03390(14) Uani 1 1 d .
Mn7 Mn 0.3333 0.6667 0.36156(3) 0.0314(2) Uani 1 3 d S
Mn8 Mn 0.33338(3) 0.60147(3) 0.45098(2) 0.03696(15) Uani 1 1 d .
Mn9 Mn 0.92603(3) 0.95157(3) 0.11728(3) 0.0493(2) Uani 1 1 d .
Cl1 Cl 0.3333 0.6667 0.14331(8) 0.0522(5) Uani 1 3 d S
Cl2 Cl 0.37011(6) 0.57628(6) 0.27292(5) 0.0561(3) Uani 1 1 d .
C1 C 0.6939(3) 0.9273(3) 0.1467(2) 0.0633(16) Uani 1 1 d .
C2 C 0.7276(4) 0.9594(3) 0.1140(2) 0.0750(19) Uani 1 1 d .
C3 C 0.7622(6) 1.0183(4) 0.1165(4) 0.121(4) Uani 1 1 d .
H3 H 0.7875 1.0388 0.0958 0.145 Uiso 1 1 calc R
C4 C 0.7584(7) 1.0463(4) 0.1504(3) 0.138(6) Uani 1 1 d .
H4A H 0.7804 1.0860 0.1521 0.165 Uiso 1 1 calc R
C5 C 0.7228(7) 1.0159(3) 0.1814(3) 0.131(6) Uani 1 1 d .
H5A H 0.7200 1.0354 0.2036 0.157 Uiso 1 1 calc R
C6 C 0.6905(4) 0.9559(3) 0.1802(3) 0.079(2) Uani 1 1 d .
C7 C 0.7491(4) 0.9588(4) 0.0450(3) 0.088(2) Uani 1 1 d .
H7A H 0.7453 0.9324 0.0242 0.131 Uiso 1 1 calc R
H7B H 0.7890 0.9863 0.0489 0.131 Uiso 1 1 calc R
H7C H 0.7290 0.9783 0.0373 0.131 Uiso 1 1 calc R
C8 C 0.6503(4) 0.9258(3) 0.2137(2) 0.079(2) Uani 1 1 d .
H8A H 0.6459 0.9478 0.2334 0.095 Uiso 1 1 calc R
C9 C 0.5809(2) 0.8432(2) 0.25079(17) 0.0474(11) Uani 1 1 d .
H9A H 0.5419 0.8310 0.2425 0.057 Uiso 1 1 calc R
H9B H 0.5905 0.8690 0.2735 0.057 Uiso 1 1 calc R
C10 C 0.5868(2) 0.7923(2) 0.26186(15) 0.0412(10) Uani 1 1 d .
H10A H 0.6239 0.8057 0.2751 0.049 Uiso 1 1 calc R
C11 C 0.53919(19) 0.7480(2) 0.28882(16) 0.0425(10) Uani 1 1 d .
H11A H 0.5512 0.7228 0.3006 0.051 Uiso 1 1 calc R
H11B H 0.5314 0.7674 0.3104 0.051 Uiso 1 1 calc R
C12 C 0.5869(3) 0.5892(3) 0.0628(3) 0.076(2) Uani 1 1 d .
C13 C 0.5575(4) 0.5452(4) 0.0370(4) 0.104(4) Uani 1 1 d .
H13A H 0.5693 0.5186 0.0326 0.125 Uiso 1 1 calc R
C14 C 0.5072(5) 0.5395(5) 0.0161(4) 0.100(3) Uani 1 1 d .
H14A H 0.4902 0.5129 -0.0045 0.120 Uiso 1 1 calc R
C15 C 0.4862(4) 0.5721(4) 0.0267(3) 0.092(3) Uani 1 1 d .
H15A H 0.4513 0.5647 0.0160 0.110 Uiso 1 1 calc R
C16 C 0.5155(3) 0.6192(3) 0.0545(2) 0.0656(16) Uani 1 1 d .
C17 C 0.5655(3) 0.6277(3) 0.0734(2) 0.0579(14) Uani 1 1 d .
C18 C 0.6589(4) 0.5649(4) 0.0773(4) 0.097(3) Uani 1 1 d .
H18A H 0.6923 0.5778 0.0939 0.146 Uiso 1 1 calc R
H18B H 0.6694 0.5666 0.0496 0.146 Uiso 1 1 calc R
H18C H 0.6313 0.5261 0.0843 0.146 Uiso 1 1 calc R
C19 C 0.4897(3) 0.6520(3) 0.06385(18) 0.0572(14) Uani 1 1 d .
H19A H 0.4549 0.6417 0.0516 0.069 Uiso 1 1 calc R
C20 C 0.4777(3) 0.7247(3) 0.09735(17) 0.0526(12) Uani 1 1 d .
H20B H 0.4449 0.7004 0.1141 0.063 Uiso 1 1 calc R
H20C H 0.4640 0.7331 0.0727 0.063 Uiso 1 1 calc R
C21 C 0.5174(2) 0.7794(2) 0.11917(16) 0.0462(11) Uani 1 1 d .
H21A H 0.5433 0.8082 0.0998 0.055 Uiso 1 1 calc R
C22 C 0.4862(2) 0.8040(2) 0.14357(16) 0.0445(11) Uani 1 1 d .
H22A H 0.5131 0.8432 0.1514 0.053 Uiso 1 1 calc R
H22B H 0.4564 0.8041 0.1273 0.053 Uiso 1 1 calc R
C23 C 0.6941(2) 0.7132(3) 0.26688(18) 0.0502(12) Uani 1 1 d .
C24 C 0.7489(3) 0.7455(3) 0.28274(19) 0.0567(13) Uani 1 1 d .
C25 C 0.7661(3) 0.7249(3) 0.3145(2) 0.0691(17) Uani 1 1 d .
H25A H 0.8034 0.7460 0.3242 0.083 Uiso 1 1 calc R
C26 C 0.7286(3) 0.6733(4) 0.3320(3) 0.078(2) Uani 1 1 d .
H26A H 0.7403 0.6604 0.3540 0.094 Uiso 1 1 calc R
C27 C 0.6749(3) 0.6410(4) 0.3174(2) 0.0736(19) Uani 1 1 d .
H27A H 0.6504 0.6059 0.3295 0.088 Uiso 1 1 calc R
C28 C 0.6548(3) 0.6590(3) 0.2845(2) 0.0554(13) Uani 1 1 d .
C29 C 0.8386(3) 0.8299(4) 0.2763(3) 0.088(3) Uani 1 1 d .
H29A H 0.8571 0.8644 0.2606 0.131 Uiso 1 1 calc R
H29B H 0.8584 0.8089 0.2730 0.131 Uiso 1 1 calc R
H29C H 0.8392 0.8396 0.3042 0.131 Uiso 1 1 calc R
C30 C 0.5966(3) 0.6256(3) 0.27253(18) 0.0523(12) Uani 1 1 d .
H30A H 0.5732 0.5930 0.2875 0.063 Uiso 1 1 calc R
C31 C 0.5122(2) 0.6008(2) 0.23264(19) 0.0476(11) Uani 1 1 d .
H31A H 0.4896 0.6141 0.2470 0.057 Uiso 1 1 calc R
H31B H 0.4987 0.5612 0.2401 0.057 Uiso 1 1 calc R
C32 C 0.5068(2) 0.6057(2) 0.18762(18) 0.0440(11) Uani 1 1 d .
H32A H 0.5228 0.5848 0.1736 0.053 Uiso 1 1 calc R
C33 C 0.4455(2) 0.5846(2) 0.17245(19) 0.0473(12) Uani 1 1 d .
H33A H 0.4439 0.5794 0.1435 0.057 Uiso 1 1 calc R
H33B H 0.4192 0.5480 0.1847 0.057 Uiso 1 1 calc R
C34 C 0.2481(2) 0.4877(2) 0.47668(19) 0.0523(13) Uani 1 1 d .
C35 C 0.2005(3) 0.4537(3) 0.5022(2) 0.0670(18) Uani 1 1 d .
C36 C 0.1708(5) 0.3958(4) 0.4982(4) 0.116(5) Uani 1 1 d .
H36A H 0.1404 0.3738 0.5155 0.140 Uiso 1 1 calc R
C37 C 0.1857(6) 0.3683(4) 0.4677(5) 0.156(7) Uani 1 1 d .
H37A H 0.1638 0.3288 0.4643 0.187 Uiso 1 1 calc R
C38 C 0.2306(6) 0.3990(3) 0.4443(5) 0.152(7) Uani 1 1 d .
H38A H 0.2409 0.3806 0.4251 0.182 Uiso 1 1 calc R
C39 C 0.2637(3) 0.4599(3) 0.4482(3) 0.080(3) Uani 1 1 d .
C40 C 0.1441(4) 0.4542(5) 0.5577(3) 0.095(3) Uani 1 1 d .
H40A H 0.1409 0.4814 0.5745 0.142 Uiso 1 1 calc R
H40B H 0.1538 0.4307 0.5740 0.142 Uiso 1 1 calc R
H40C H 0.1083 0.4303 0.5444 0.142 Uiso 1 1 calc R
C41 C 0.3095(3) 0.4901(2) 0.4196(3) 0.0670(19) Uani 1 1 d .
H41A H 0.3184 0.4683 0.4025 0.080 Uiso 1 1 calc R
C42 C 0.3806(2) 0.5717(2) 0.38305(17) 0.0425(10) Uani 1 1 d .
H42A H 0.3610 0.5703 0.3582 0.051 Uiso 1 1 calc R
H42B H 0.4018 0.5517 0.3790 0.051 Uiso 1 1 calc R
C43 C 0.42089(19) 0.6332(2) 0.39509(15) 0.0386(9) Uani 1 1 d .
H43A H 0.4481 0.6346 0.4153 0.046 Uiso 1 1 calc R
C44 C 0.45373(19) 0.6729(2) 0.35985(15) 0.0375(9) Uani 1 1 d .
H44A H 0.4858 0.7081 0.3700 0.045 Uiso 1 1 calc R
H44B H 0.4688 0.6544 0.3427 0.045 Uiso 1 1 calc R
C45 C 0.8552(2) 0.8351(2) 0.08672(18) 0.0497(12) Uani 1 1 d .
C46 C 0.8520(3) 0.7902(3) 0.0621(2) 0.0557(13) Uani 1 1 d .
C47 C 0.8015(3) 0.7380(3) 0.0609(2) 0.0604(15) Uani 1 1 d .
H47A H 0.7996 0.7075 0.0465 0.073 Uiso 1 1 calc R
C48 C 0.7534(3) 0.7314(3) 0.0815(3) 0.074(2) Uani 1 1 d .
H48A H 0.7190 0.6972 0.0786 0.089 Uiso 1 1 calc R
C49 C 0.7548(3) 0.7717(3) 0.1049(3) 0.0702(18) Uani 1 1 d .
H49A H 0.7221 0.7651 0.1188 0.084 Uiso 1 1 calc R
C50 C 0.8072(2) 0.8261(3) 0.1089(2) 0.0547(13) Uani 1 1 d .
C51 C 0.8979(3) 0.7624(4) 0.0138(3) 0.076(2) Uani 1 1 d .
H51A H 0.9348 0.7757 0.0018 0.113 Uiso 1 1 calc R
H51B H 0.8705 0.7566 -0.0067 0.113 Uiso 1 1 calc R
H51C H 0.8862 0.7269 0.0276 0.113 Uiso 1 1 calc R
C52 C 0.8064(3) 0.8662(3) 0.1355(2) 0.0626(16) Uani 1 1 d .
H52A H 0.7714 0.8568 0.1472 0.075 Uiso 1 1 calc R
C53 C 0.8469(3) 0.9520(3) 0.1761(3) 0.0729(19) Uani 1 1 d .
H53A H 0.8547 0.9422 0.2025 0.087 Uiso 1 1 calc R
H53B H 0.8090 0.9479 0.1762 0.087 Uiso 1 1 calc R
C54 C 0.8937(3) 1.0150(3) 0.1643(2) 0.0700(18) Uani 1 1 d .
H54A H 0.8800 1.0283 0.1417 0.084 Uiso 1 1 calc R
C55 C 0.9076(5) 1.0552(4) 0.1999(3) 0.097(3) Uani 1 1 d .
H55A H 0.9379 1.0931 0.1924 0.117 Uiso 1 1 calc R
H55B H 0.8739 1.0578 0.2066 0.117 Uiso 1 1 calc R
C56 C 0.7968(5) 0.7159(5) 0.1856(4) 0.103(3) Uiso 1 1 d .
H56A H 0.7849 0.7428 0.1929 0.155 Uiso 1 1 calc R
H56B H 0.8182 0.7278 0.1610 0.155 Uiso 1 1 calc R
H56C H 0.8206 0.7143 0.2066 0.155 Uiso 1 1 calc R
N1 N 0.6218(2) 0.8721(2) 0.21682(16) 0.0504(10) Uani 1 1 d .
N2 N 0.5103(2) 0.6953(2) 0.08803(14) 0.0515(10) Uani 1 1 d .
N3 N 0.57381(18) 0.63705(19) 0.24267(14) 0.0455(9) Uani 1 1 d .
N4 N 0.33856(17) 0.54452(17) 0.41606(13) 0.0398(8) Uani 1 1 d .
N5 N 0.8510(2) 0.9158(2) 0.14542(18) 0.0617(13) Uani 1 1 d .
O1W O 0.64307(18) 0.64718(19) 0.16938(14) 0.0550(9) Uani 1 1 d .
O1 O 0.7255(2) 0.9281(2) 0.08151(15) 0.0737(13) Uani 1 1 d .
O2 O 0.66782(18) 0.87125(16) 0.14282(13) 0.0533(9) Uani 1 1 d .
O2W O 0.6338(2) 0.79408(19) 0.07850(14) 0.0599(11) Uani 1 1 d .
O3 O 0.58590(14) 0.76402(14) 0.22449(11) 0.0396(7) Uani 1 1 d .
O3W O 0.71643(16) 0.84679(18) 0.21734(14) 0.0549(9) Uani 1 1 d .
O4 O 0.48896(13) 0.71552(14) 0.26567(10) 0.0389(7) Uani 1 1 d .
O4W O 0.39961(19) 0.60928(18) 0.49210(13) 0.0544(9) Uani 1 1 d .
O5W O 0.88688(19) 0.98355(19) 0.07077(16) 0.0626(11) Uani 1 1 d .
O5 O 0.6347(2) 0.6007(2) 0.0837(2) 0.0814(17) Uani 1 1 d .
O6 O 0.59624(17) 0.66849(17) 0.09934(13) 0.0528(9) Uani 1 1 d .
O7 O 0.54984(15) 0.76647(15) 0.14683(11) 0.0423(7) Uani 1 1 d .
O8 O 0.46173(15) 0.76984(14) 0.17836(11) 0.0403(7) Uani 1 1 d .
O9 O 0.78213(18) 0.7965(2) 0.26364(14) 0.0620(11) Uani 1 1 d .
O10 O 0.68005(16) 0.73422(17) 0.23443(13) 0.0511(9) Uani 1 1 d .
O11 O 0.54057(15) 0.66574(15) 0.17816(11) 0.0417(7) Uani 1 1 d .
O12 O 0.42947(14) 0.62553(14) 0.18261(12) 0.0428(8) Uani 1 1 d .
O13 O 0.18804(19) 0.4840(2) 0.52837(15) 0.0633(11) Uani 1 1 d .
O14 O 0.27360(16) 0.54369(15) 0.48118(12) 0.0455(8) Uani 1 1 d .
O15 O 0.38605(13) 0.65452(13) 0.41227(10) 0.0341(6) Uani 1 1 d .
O16 O 0.41678(12) 0.68567(14) 0.33713(10) 0.0359(6) Uani 1 1 d .
O17 O 0.64016(15) 0.75617(16) 0.16095(12) 0.0445(7) Uani 1 1 d .
O18 O 0.40027(13) 0.68599(13) 0.22365(10) 0.0347(6) Uani 1 1 d .
O19 O 0.3333 0.6667 0.29154(17) 0.0346(11) Uani 1 3 d S
O20 O 0.3333 0.6667 0.47483(18) 0.0390(11) Uani 1 3 d S
O21 O 0.90124(19) 0.8042(2) 0.04183(17) 0.0667(12) Uani 1 1 d .
O22 O 0.90507(17) 0.88476(17) 0.08697(15) 0.0570(10) Uani 1 1 d .
O23 O 0.94357(19) 1.01319(19) 0.15270(14) 0.0580(10) Uani 1 1 d .
O24 O 0.9258(5) 1.0358(4) 0.2359(3) 0.129(3) Uani 1 1 d .
O25 O 1.0000 1.0000 0.0931(2) 0.0436(13) Uani 1 3 d S
O26 O 0.7478(3) 0.6607(3) 0.1804(4) 0.126(3) Uani 1 1 d .
H26 H 0.7506 0.6468 0.1592 0.190 Uiso 1 1 calc R
O6W O 0.8779(6) 0.9935(6) 0.3202(10) 0.325(15) Uani 1 1 d .
O7W O 0.7633(8) 0.9362(6) 0.2708(3) 0.098(5) Uani 0.50 1 d P
O8W O 1.0000 1.0000 0.2271(4) 0.125(5) Uani 1 3 d S
O9W O 0.3228(4) 0.3958(4) 0.35080(19) 0.115(3) Uani 1 1 d .
O10W O 1.0000 1.0000 0.0115(3) 0.100(3) Uani 1 3 d S
O11W O 0.5771(4) 0.8160(4) 0.01390(19) 0.106(2) Uani 1 1 d .
O12W O 0.4981(2) 0.5573(3) 0.34091(17) 0.0750(14) Uani 1 1 d .
O13W O 0.45952(19) 0.54293(19) 0.4789(2) 0.0754(16) Uani 1 1 d .
O14W O 0.3333 0.6667 0.5586(5) 0.143(12) Uani 0.50 3 d SP
O15W O 0.4542(10) 0.4944(13) 0.4116(9) 0.25(2) Uani 0.50 1 d P
O16W O 0.8583(16) 0.9309(11) -0.0024(4) 0.158(14) Uani 0.33 1 d P
O17W O 0.573(2) 0.9388(10) 0.0779(11) 0.15(3) Uani 0.17 1 d P
O18W O 0.9861(11) 1.0929(12) -0.0177(7) 0.298(12) Uani 1 1 d .
H1WA H 0.6700 0.6400 0.1679 0.358 Uiso 1 1 d R
H4WA H 0.4168 0.5928 0.4980 0.358 Uiso 1 1 d R
H1WB H 0.6356 0.6521 0.1470 0.358 Uiso 1 1 d R
H4WB H 0.4195 0.6457 0.5083 0.358 Uiso 1 1 d R
H3WA H 0.7177 0.8205 0.2282 0.358 Uiso 1 1 d R
H3WB H 0.7230 0.8837 0.2280 0.358 Uiso 1 1 d R
H5WA H 0.9078 1.0261 0.0735 0.358 Uiso 1 1 d R
H5WB H 0.8781 0.9733 0.0501 0.358 Uiso 1 1 d R
H2WA H 0.6572 0.8336 0.0928 0.358 Uiso 1 1 d R
H2WB H 0.6742 0.8205 0.0747 0.358 Uiso 1 1 d 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'
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'
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
O2 Mn1 O3 168.16(18) . .
O2 Mn1 O17 97.91(17) . .
O3 Mn1 O17 87.50(15) . .
O2 Mn1 N1 91.27(19) . .
O3 Mn1 N1 83.52(17) . .
O17 Mn1 N1 170.82(18) . .
O2 Mn1 O3W 94.08(18) . .
O3 Mn1 O3W 96.42(16) . .
O17 Mn1 O3W 90.27(16) . .
N1 Mn1 O3W 88.9(2) . .
O2 Mn1 O7 90.35(17) . .
O3 Mn1 O7 80.79(14) . .
O17 Mn1 O7 75.42(14) . .
N1 Mn1 O7 104.87(18) . .
O3W Mn1 O7 165.49(15) . .
O2 Mn1 Mn3 135.86(12) . .
O3 Mn1 Mn3 51.17(10) . .
O17 Mn1 Mn3 38.22(12) . .
N1 Mn1 Mn3 132.62(15) . .
O3W Mn1 Mn3 84.02(12) . .
O7 Mn1 Mn3 83.18(9) . .
O2 Mn1 Mn2 88.08(13) . .
O3 Mn1 Mn2 89.89(11) . .
O17 Mn1 Mn2 37.57(12) . .
N1 Mn1 Mn2 143.85(16) . .
O3W Mn1 Mn2 127.24(12) . .
O7 Mn1 Mn2 39.02(8) . .
Mn3 Mn1 Mn2 60.23(3) . .
O6 Mn2 O7 167.77(17) . .
O6 Mn2 O17 98.83(17) . .
O7 Mn2 O17 86.24(16) . .
O6 Mn2 N2 91.53(19) . .
O7 Mn2 N2 82.44(18) . .
O17 Mn2 N2 167.98(17) . .
O6 Mn2 O2W 97.22(17) . .
O7 Mn2 O2W 93.79(16) . .
O17 Mn2 O2W 91.06(18) . .
N2 Mn2 O2W 93.7(2) . .
O6 Mn2 O11 89.36(16) . .
O7 Mn2 O11 81.15(14) . .
O17 Mn2 O11 75.14(14) . .
N2 Mn2 O11 99.02(18) . .
O2W Mn2 O11 165.53(16) . .
O6 Mn2 Mn3 87.39(14) . .
O7 Mn2 Mn3 89.97(12) . .
O17 Mn2 Mn3 37.73(11) . .
N2 Mn2 Mn3 137.81(15) . .
O2W Mn2 Mn3 128.30(14) . .
O11 Mn2 Mn3 38.82(9) . .
O6 Mn2 Mn1 136.07(14) . .
O7 Mn2 Mn1 50.32(11) . .
O17 Mn2 Mn1 37.31(11) . .
N2 Mn2 Mn1 132.30(14) . .
O2W Mn2 Mn1 84.52(13) . .
O11 Mn2 Mn1 81.82(9) . .
Mn3 Mn2 Mn1 59.47(3) . .
O10 Mn3 O11 169.36(17) . .
O10 Mn3 O17 97.55(17) . .
O11 Mn3 O17 86.74(16) . .
O10 Mn3 N3 91.74(18) . .
O11 Mn3 N3 83.33(17) . .
O17 Mn3 N3 169.61(17) . .
O10 Mn3 O1W 93.66(17) . .
O11 Mn3 O1W 95.87(15) . .
O17 Mn3 O1W 92.65(16) . .
N3 Mn3 O1W 91.38(18) . .
O10 Mn3 O3 91.44(16) . .
O11 Mn3 O3 80.18(13) . .
O17 Mn3 O3 75.41(14) . .
N3 Mn3 O3 99.82(16) . .
O1W Mn3 O3 167.55(16) . .
O10 Mn3 Mn1 87.40(13) . .
O11 Mn3 Mn1 90.11(11) . .
O17 Mn3 Mn1 37.94(11) . .
N3 Mn3 Mn1 138.72(13) . .
O1W Mn3 Mn1 129.87(13) . .
O3 Mn3 Mn1 39.03(9) . .
O10 Mn3 Mn2 135.01(13) . .
O11 Mn3 Mn2 50.71(11) . .
O17 Mn3 Mn2 37.72(11) . .
N3 Mn3 Mn2 133.25(13) . .
O1W Mn3 Mn2 86.10(13) . .
O3 Mn3 Mn2 82.27(9) . .
Mn1 Mn3 Mn2 60.30(3) . .
O4 Mn4 O12 106.30(14) . .
O4 Mn4 O8 105.90(13) . .
O12 Mn4 O8 107.82(14) . .
O4 Mn4 O7 140.17(13) . .
O12 Mn4 O7 112.35(14) . .
O8 Mn4 O7 71.35(12) . .
O4 Mn4 O3 71.65(12) . .
O12 Mn4 O3 139.01(13) . .
O8 Mn4 O3 112.05(13) . .
O7 Mn4 O3 73.05(13) . .
O4 Mn4 O18 67.95(12) . .
O12 Mn4 O18 68.03(12) . .
O8 Mn4 O18 67.60(12) . .
O7 Mn4 O18 136.20(12) . .
O3 Mn4 O18 137.21(12) . .
O4 Mn4 O11 111.81(13) . .
O12 Mn4 O11 70.82(12) . .
O8 Mn4 O11 141.05(13) . .
O7 Mn4 O11 73.60(12) . .
O3 Mn4 O11 72.41(12) . .
O18 Mn4 O11 136.41(12) . .
O8 Mn5 O12 100.76(15) 3_565 .
O8 Mn5 O18 175.37(15) 3_565 .
O12 Mn5 O18 83.00(14) . .
O8 Mn5 O18 83.14(14) 3_565 3_565
O12 Mn5 O18 175.46(16) . 3_565
O18 Mn5 O18 93.22(18) . 3_565
O8 Mn5 Cl2 98.19(12) 3_565 .
O12 Mn5 Cl2 92.95(13) . .
O18 Mn5 Cl2 84.24(11) . .
O18 Mn5 Cl2 84.15(11) 3_565 .
O8 Mn5 Cl1 93.42(12) 3_565 .
O12 Mn5 Cl1 98.85(12) . .
O18 Mn5 Cl1 83.27(10) . .
O18 Mn5 Cl1 83.13(10) 3_565 .
Cl2 Mn5 Cl1 161.61(6) . .
O8 Mn5 Mn6 149.06(12) 3_565 .
O12 Mn5 Mn6 92.22(11) . .
O18 Mn5 Mn6 32.26(10) . .
O18 Mn5 Mn6 83.25(10) 3_565 .
Cl2 Mn5 Mn6 52.80(4) . .
Cl1 Mn5 Mn6 112.33(4) . .
O16 Mn6 O4 100.42(14) . .
O16 Mn6 O18 175.27(14) . .
O4 Mn6 O18 83.04(14) . .
O16 Mn6 O19 83.82(19) . .
O4 Mn6 O19 174.52(17) . .
O18 Mn6 O19 92.9(2) . .
O16 Mn6 Cl2 92.37(11) . .
O4 Mn6 Cl2 99.21(11) . .
O18 Mn6 Cl2 83.86(10) . .
O19 Mn6 Cl2 83.98(4) . .
O16 Mn6 Cl2 99.69(11) . 2_665
O4 Mn6 Cl2 92.47(11) . 2_665
O18 Mn6 Cl2 83.29(10) . 2_665
O19 Mn6 Cl2 83.36(4) . 2_665
Cl2 Mn6 Cl2 161.44(6) . 2_665
O16 Mn6 Mn5 143.41(10) . .
O4 Mn6 Mn5 95.45(11) . .
O18 Mn6 Mn5 32.27(9) . .
O19 Mn6 Mn5 82.94(15) . .
Cl2 Mn6 Mn5 52.40(4) . .
Cl2 Mn6 Mn5 112.40(4) 2_665 .
O16 Mn7 O16 107.14(10) 2_665 3_565
O16 Mn7 O16 107.14(10) 2_665 .
O16 Mn7 O16 107.14(10) 3_565 .
O16 Mn7 O19 68.29(9) 2_665 .
O16 Mn7 O19 68.29(9) 3_565 .
O16 Mn7 O19 68.29(9) . .
O16 Mn7 O15 71.10(12) 2_665 2_665
O16 Mn7 O15 141.05(12) 3_565 2_665
O16 Mn7 O15 110.44(12) . 2_665
O19 Mn7 O15 136.35(8) . 2_665
O16 Mn7 O15 110.44(12) 2_665 3_565
O16 Mn7 O15 71.10(12) 3_565 3_565
O16 Mn7 O15 141.05(12) . 3_565
O19 Mn7 O15 136.35(8) . 3_565
O15 Mn7 O15 73.42(12) 2_665 3_565
O16 Mn7 O15 141.05(12) 2_665 .
O16 Mn7 O15 110.44(12) 3_565 .
O16 Mn7 O15 71.10(12) . .
O19 Mn7 O15 136.35(8) . .
O15 Mn7 O15 73.42(12) 2_665 .
O15 Mn7 O15 73.42(12) 3_565 .
O14 Mn8 O15 170.13(16) . .
O14 Mn8 O20 98.30(16) . .
O15 Mn8 O20 86.25(16) . .
O14 Mn8 N4 92.01(16) . .
O15 Mn8 N4 82.62(15) . .
O20 Mn8 N4 167.89(19) . .
O14 Mn8 O4W 93.78(17) . .
O15 Mn8 O4W 94.85(16) . .
O20 Mn8 O4W 91.57(16) . .
N4 Mn8 O4W 94.09(17) . .
O14 Mn8 O15 91.20(14) . 3_565
O15 Mn8 O15 81.40(17) . 3_565
O20 Mn8 O15 75.71(14) . 3_565
N4 Mn8 O15 97.84(15) . 3_565
O4W Mn8 O15 166.90(14) . 3_565
O14 Mn8 Mn8 135.92(12) . 2_665
O15 Mn8 Mn8 49.87(10) . 2_665
O20 Mn8 Mn8 37.88(9) . 2_665
N4 Mn8 Mn8 132.06(12) . 2_665
O4W Mn8 Mn8 85.22(12) . 2_665
O15 Mn8 Mn8 82.78(8) 3_565 2_665
O14 Mn8 Mn8 88.55(12) . 3_565
O15 Mn8 Mn8 89.76(9) . 3_565
O20 Mn8 Mn8 37.88(9) . 3_565
N4 Mn8 Mn8 136.92(12) . 3_565
O4W Mn8 Mn8 128.86(12) . 3_565
O15 Mn8 Mn8 39.10(8) 3_565 3_565
Mn8 Mn8 Mn8 60.0 2_665 3_565
O22 Mn9 O23 173.6(2) . .
O22 Mn9 O25 97.94(17) . .
O23 Mn9 O25 86.9(2) . .
O22 Mn9 N5 92.4(2) . .
O23 Mn9 N5 83.1(2) . .
O25 Mn9 N5 169.01(18) . .
O22 Mn9 O5W 91.4(2) . .
O23 Mn9 O5W 92.92(19) . .
O25 Mn9 O5W 88.77(19) . .
N5 Mn9 O5W 87.3(2) . .
O22 Mn9 O23 87.01(19) . 2_765
O23 Mn9 O23 90.1(3) . 2_765
O25 Mn9 O23 76.04(16) . 2_765
N5 Mn9 O23 108.4(2) . 2_765
O5W Mn9 O23 164.33(18) . 2_765
O22 Mn9 Mn9 135.78(12) . 3_675
O23 Mn9 Mn9 49.45(14) . 3_675
O25 Mn9 Mn9 38.05(11) . 3_675
N5 Mn9 Mn9 131.24(16) . 3_675
O5W Mn9 Mn9 85.03(12) . 3_675
O23 Mn9 Mn9 85.31(11) 2_765 3_675
O22 Mn9 Mn9 88.30(13) . 2_765
O23 Mn9 Mn9 93.00(13) . 2_765
O25 Mn9 Mn9 38.05(11) . 2_765
N5 Mn9 Mn9 146.82(19) . 2_765
O5W Mn9 Mn9 125.88(13) . 2_765
O23 Mn9 Mn9 38.53(11) 2_765 2_765
Mn9 Mn9 Mn9 60.0 3_675 2_765
Mn5 Cl1 Mn5 74.64(7) 2_665 3_565
Mn5 Cl1 Mn5 74.64(7) 2_665 .
Mn5 Cl1 Mn5 74.64(7) 3_565 .
Mn5 Cl2 Mn6 74.80(5) . .
Mn5 Cl2 Mn6 74.85(5) . 3_565
Mn6 Cl2 Mn6 74.70(5) . 3_565
O2 C1 C6 124.9(6) . .
O2 C1 C2 116.1(7) . .
C6 C1 C2 119.0(6) . .
O1 C2 C3 123.9(9) . .
O1 C2 C1 115.0(7) . .
C3 C2 C1 121.0(9) . .
C2 C3 C4 118.8(10) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 120.6(9) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 121.0(9) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C1 C6 C5 119.2(7) . .
C1 C6 C8 122.4(6) . .
C5 C6 C8 118.2(8) . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 123.3(7) . .
N1 C8 H8A 118.3 . .
C6 C8 H8A 118.3 . .
N1 C9 C10 105.8(4) . .
N1 C9 H9A 110.6 . .
C10 C9 H9A 110.6 . .
N1 C9 H9B 110.6 . .
C10 C9 H9B 110.6 . .
H9A C9 H9B 108.7 . .
O3 C10 C9 106.7(4) . .
O3 C10 C11 107.8(4) . .
C9 C10 C11 115.0(4) . .
O3 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
O4 C11 C10 109.5(4) . .
O4 C11 H11A 109.8 . .
C10 C11 H11A 109.8 . .
O4 C11 H11B 109.8 . .
C10 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
C13 C12 O5 126.8(8) . .
C13 C12 C17 120.6(8) . .
O5 C12 C17 112.5(6) . .
C12 C13 C14 120.1(8) . .
C12 C13 H13A 119.9 . .
C14 C13 H13A 119.9 . .
C15 C14 C13 119.3(8) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C14 C15 C16 122.1(9) . .
C14 C15 H15A 118.9 . .
C16 C15 H15A 118.9 . .
C17 C16 C19 122.5(6) . .
C17 C16 C15 119.4(7) . .
C19 C16 C15 117.9(7) . .
O6 C17 C16 125.8(6) . .
O6 C17 C12 116.5(6) . .
C16 C17 C12 117.8(6) . .
O5 C18 H18A 109.5 . .
O5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C16 125.5(6) . .
N2 C19 H19A 117.3 . .
C16 C19 H19A 117.3 . .
N2 C20 C21 107.7(5) . .
N2 C20 H20B 110.2 . .
C21 C20 H20B 110.2 . .
N2 C20 H20C 110.2 . .
C21 C20 H20C 110.2 . .
H20B C20 H20C 108.5 . .
O7 C21 C20 107.0(4) . .
O7 C21 C22 107.4(4) . .
C20 C21 C22 113.8(5) . .
O7 C21 H21A 109.5 . .
C20 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
O8 C22 C21 109.2(4) . .
O8 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
O8 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
O10 C23 C24 118.1(5) . .
O10 C23 C28 122.2(5) . .
C24 C23 C28 119.8(6) . .
O9 C24 C25 125.4(6) . .
O9 C24 C23 114.3(5) . .
C25 C24 C23 120.3(6) . .
C26 C25 C24 120.4(6) . .
C26 C25 H25A 119.8 . .
C24 C25 H25A 119.8 . .
C27 C26 C25 120.6(7) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C26 C27 C28 121.9(7) . .
C26 C27 H27A 119.1 . .
C28 C27 H27A 119.1 . .
C27 C28 C30 119.4(6) . .
C27 C28 C23 116.9(6) . .
C30 C28 C23 123.5(6) . .
O9 C29 H29A 109.5 . .
O9 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O9 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N3 C30 C28 125.0(6) . .
N3 C30 H30A 117.5 . .
C28 C30 H30A 117.5 . .
N3 C31 C32 106.8(4) . .
N3 C31 H31A 110.4 . .
C32 C31 H31A 110.4 . .
N3 C31 H31B 110.4 . .
C32 C31 H31B 110.4 . .
H31A C31 H31B 108.6 . .
O11 C32 C31 106.2(4) . .
O11 C32 C33 107.6(4) . .
C31 C32 C33 115.0(5) . .
O11 C32 H32A 109.3 . .
C31 C32 H32A 109.3 . .
C33 C32 H32A 109.3 . .
O12 C33 C32 108.9(4) . .
O12 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
O12 C33 H33B 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
O14 C34 C39 124.6(5) . .
O14 C34 C35 117.1(6) . .
C39 C34 C35 118.4(6) . .
O13 C35 C36 125.3(6) . .
O13 C35 C34 114.4(6) . .
C36 C35 C34 120.3(7) . .
C35 C36 C37 120.7(7) . .
C35 C36 H36A 119.7 . .
C37 C36 H36A 119.7 . .
C38 C37 C36 120.0(9) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C37 C38 C39 121.0(9) . .
C37 C38 H38A 119.5 . .
C39 C38 H38A 119.5 . .
C34 C39 C38 119.7(6) . .
C34 C39 C41 123.1(6) . .
C38 C39 C41 117.0(7) . .
O13 C40 H40A 109.5 . .
O13 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O13 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N4 C41 C39 124.6(6) . .
N4 C41 H41A 117.7 . .
C39 C41 H41A 117.7 . .
N4 C42 C43 107.3(4) . .
N4 C42 H42A 110.3 . .
C43 C42 H42A 110.3 . .
N4 C42 H42B 110.3 . .
C43 C42 H42B 110.3 . .
H42A C42 H42B 108.5 . .
O15 C43 C42 106.8(4) . .
O15 C43 C44 106.8(4) . .
C42 C43 C44 114.1(4) . .
O15 C43 H43A 109.7 . .
C42 C43 H43A 109.7 . .
C44 C43 H43A 109.7 . .
O16 C44 C43 110.2(3) . .
O16 C44 H44A 109.6 . .
C43 C44 H44A 109.6 . .
O16 C44 H44B 109.6 . .
C43 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
O22 C45 C50 123.2(5) . .
O22 C45 C46 117.0(5) . .
C50 C45 C46 119.8(5) . .
O21 C46 C47 126.5(6) . .
O21 C46 C45 114.3(5) . .
C47 C46 C45 119.2(6) . .
C46 C47 C48 119.6(6) . .
C46 C47 H47A 120.2 . .
C48 C47 H47A 120.2 . .
C49 C48 C47 122.8(6) . .
C49 C48 H48A 118.6 . .
C47 C48 H48A 118.6 . .
C48 C49 C50 119.9(6) . .
C48 C49 H49A 120.1 . .
C50 C49 H49A 120.1 . .
C45 C50 C52 124.5(5) . .
C45 C50 C49 118.5(6) . .
C52 C50 C49 117.0(6) . .
O21 C51 H51A 109.5 . .
O21 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O21 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N5 C52 C50 125.5(6) . .
N5 C52 H52A 117.2 . .
C50 C52 H52A 117.2 . .
N5 C53 C54 105.0(6) . .
N5 C53 H53A 110.7 . .
C54 C53 H53A 110.7 . .
N5 C53 H53B 110.7 . .
C54 C53 H53B 110.7 . .
H53A C53 H53B 108.8 . .
O23 C54 C55 109.7(7) . .
O23 C54 C53 107.0(6) . .
C55 C54 C53 110.5(7) . .
O23 C54 H54A 109.9 . .
C55 C54 H54A 109.9 . .
C53 C54 H54A 109.9 . .
O24 C55 C54 112.7(7) . .
O24 C55 H55A 109.1 . .
C54 C55 H55A 109.1 . .
O24 C55 H55B 109.1 . .
C54 C55 H55B 109.1 . .
H55A C55 H55B 107.8 . .
O26 C56 H56A 109.5 . .
O26 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O26 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C8 N1 C9 121.8(6) . .
C8 N1 Mn1 125.6(5) . .
C9 N1 Mn1 111.9(3) . .
C19 N2 C20 120.7(5) . .
C19 N2 Mn2 126.5(4) . .
C20 N2 Mn2 112.4(4) . .
C30 N3 C31 121.9(5) . .
C30 N3 Mn3 126.4(4) . .
C31 N3 Mn3 111.6(3) . .
C41 N4 C42 120.9(5) . .
C41 N4 Mn8 126.4(4) . .
C42 N4 Mn8 112.6(3) . .
C52 N5 C53 121.4(6) . .
C52 N5 Mn9 124.5(5) . .
C53 N5 Mn9 113.9(4) . .
Mn3 O1W H1WA 142.3 . .
Mn3 O1W H1WB 99.4 . .
H1WA O1W H1WB 107.7 . .
C2 O1 C7 116.7(7) . .
C1 O2 Mn1 125.8(4) . .
Mn2 O2W H2WA 112.5 . .
Mn2 O2W H2WB 136.2 . .
H2WA O2W H2WB 54.9 . .
C10 O3 Mn1 111.8(3) . .
C10 O3 Mn4 109.6(3) . .
Mn1 O3 Mn4 109.36(17) . .
C10 O3 Mn3 136.8(3) . .
Mn1 O3 Mn3 89.80(13) . .
Mn4 O3 Mn3 96.54(12) . .
Mn1 O3W H3WA 112.1 . .
Mn1 O3W H3WB 100.2 . .
H3WA O3W H3WB 131.1 . .
C11 O4 Mn6 128.4(3) . .
C11 O4 Mn4 121.4(3) . .
Mn6 O4 Mn4 107.52(15) . .
Mn8 O4W H4WA 140.0 . .
Mn8 O4W H4WB 116.2 . .
H4WA O4W H4WB 103.5 . .
Mn9 O5W H5WA 105.8 . .
Mn9 O5W H5WB 128.2 . .
H5WA O5W H5WB 114.1 . .
C12 O5 C18 118.3(6) . .
C17 O6 Mn2 128.1(4) . .
C21 O7 Mn2 111.0(3) . .
C21 O7 Mn4 110.1(3) . .
Mn2 O7 Mn4 109.02(16) . .
C21 O7 Mn1 137.3(3) . .
Mn2 O7 Mn1 90.66(14) . .
Mn4 O7 Mn1 95.77(14) . .
C22 O8 Mn5 128.4(3) . 2_665
C22 O8 Mn4 120.6(3) . .
Mn5 O8 Mn4 107.90(15) 2_665 .
C24 O9 C29 117.7(6) . .
C23 O10 Mn3 129.1(4) . .
C32 O11 Mn3 111.0(3) . .
C32 O11 Mn4 109.3(3) . .
Mn3 O11 Mn4 110.06(15) . .
C32 O11 Mn2 138.3(3) . .
Mn3 O11 Mn2 90.48(14) . .
Mn4 O11 Mn2 94.83(13) . .
C33 O12 Mn5 127.1(3) . .
C33 O12 Mn4 122.2(3) . .
Mn5 O12 Mn4 107.33(15) . .
C35 O13 C40 119.2(6) . .
C34 O14 Mn8 129.0(4) . .
C43 O15 Mn8 110.8(3) . .
C43 O15 Mn8 138.2(3) . 2_665
Mn8 O15 Mn8 91.03(13) . 2_665
C43 O15 Mn7 109.5(3) . .
Mn8 O15 Mn7 108.32(14) . .
Mn8 O15 Mn7 95.73(11) 2_665 .
C44 O16 Mn6 128.1(3) . .
C44 O16 Mn7 120.4(3) . .
Mn6 O16 Mn7 106.62(14) . .
Mn1 O17 Mn2 105.11(17) . .
Mn1 O17 Mn3 103.84(18) . .
Mn2 O17 Mn3 104.55(17) . .
Mn6 O18 Mn5 115.47(16) . .
Mn6 O18 Mn5 115.99(16) . 2_665
Mn5 O18 Mn5 117.21(17) . 2_665
Mn6 O18 Mn4 101.32(13) . .
Mn5 O18 Mn4 101.49(13) . .
Mn5 O18 Mn4 101.24(13) 2_665 .
Mn6 O19 Mn6 116.42(11) 2_665 3_565
Mn6 O19 Mn6 116.42(11) 2_665 .
Mn6 O19 Mn6 116.42(11) 3_565 .
Mn6 O19 Mn7 101.04(17) 2_665 .
Mn6 O19 Mn7 101.04(17) 3_565 .
Mn6 O19 Mn7 101.04(17) . .
Mn8 O20 Mn8 104.24(19) 3_565 2_665
Mn8 O20 Mn8 104.24(19) 3_565 .
Mn8 O20 Mn8 104.24(19) 2_665 .
C46 O21 C51 115.8(5) . .
C45 O22 Mn9 128.9(4) . .
C54 O23 Mn9 111.9(4) . .
C54 O23 Mn9 134.3(4) . 3_675
Mn9 O23 Mn9 92.03(19) . 3_675
Mn9 O25 Mn9 103.9(2) 3_675 .
Mn9 O25 Mn9 103.9(2) 3_675 2_765
Mn9 O25 Mn9 103.9(2) . 2_765
C56 O26 H26 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.889(4) .
Mn1 O3 1.901(4) .
Mn1 O17 1.912(4) .
Mn1 N1 1.972(5) .
Mn1 O3W 2.232(4) .
Mn1 O7 2.343(4) .
Mn1 Mn3 3.0190(11) .
Mn1 Mn2 3.0447(12) .
Mn2 O6 1.889(4) .
Mn2 O7 1.917(3) .
Mn2 O17 1.923(4) .
Mn2 N2 1.979(5) .
Mn2 O2W 2.215(4) .
Mn2 O11 2.355(4) .
Mn2 Mn3 3.0426(13) .
Mn3 O10 1.862(4) .
Mn3 O11 1.907(4) .
Mn3 O17 1.924(4) .
Mn3 N3 1.983(5) .
Mn3 O1W 2.200(4) .
Mn3 O3 2.352(3) .
Mn4 O4 2.180(4) .
Mn4 O12 2.183(3) .
Mn4 O8 2.193(3) .
Mn4 O7 2.325(4) .
Mn4 O3 2.332(3) .
Mn4 O18 2.338(3) .
Mn4 O11 2.347(3) .
Mn5 O8 1.884(3) 3_565
Mn5 O12 1.911(3) .
Mn5 O18 1.911(3) .
Mn5 O18 1.919(3) 3_565
Mn5 Cl2 2.6533(19) .
Mn5 Cl1 2.697(2) .
Mn5 Mn6 3.2317(11) .
Mn6 O16 1.893(4) .
Mn6 O4 1.903(3) .
Mn6 O18 1.910(4) .
Mn6 O19 1.9121(13) .
Mn6 Cl2 2.6676(17) .
Mn6 Cl2 2.6900(17) 2_665
Mn7 O16 2.196(3) 2_665
Mn7 O16 2.196(3) 3_565
Mn7 O16 2.196(3) .
Mn7 O19 2.328(6) .
Mn7 O15 2.330(3) 2_665
Mn7 O15 2.330(3) 3_565
Mn7 O15 2.330(3) .
Mn8 O14 1.875(4) .
Mn8 O15 1.919(3) .
Mn8 O20 1.927(3) .
Mn8 N4 1.983(4) .
Mn8 O4W 2.173(4) .
Mn8 O15 2.327(3) 3_565
Mn8 Mn8 3.0426(12) 2_665
Mn8 Mn8 3.0426(12) 3_565
Mn9 O22 1.886(4) .
Mn9 O23 1.892(4) .
Mn9 O25 1.928(3) .
Mn9 N5 1.985(6) .
Mn9 O5W 2.270(5) .
Mn9 O23 2.308(5) 2_765
Mn9 Mn9 3.0357(15) 3_675
Mn9 Mn9 3.0357(15) 2_765
Cl1 Mn5 2.697(2) 2_665
Cl1 Mn5 2.697(2) 3_565
Cl2 Mn6 2.6900(17) 3_565
C1 O2 1.315(7) .
C1 C6 1.382(11) .
C1 C2 1.405(9) .
C2 O1 1.353(10) .
C2 C3 1.384(13) .
C3 C4 1.387(18) .
C3 H3 0.9300 .
C4 C5 1.364(14) .
C4 H4A 0.9300 .
C5 C6 1.402(10) .
C5 H5A 0.9300 .
C6 C8 1.481(11) .
C7 O1 1.427(9) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N1 1.259(8) .
C8 H8A 0.9300 .
C9 N1 1.496(7) .
C9 C10 1.505(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.451(6) .
C10 C11 1.530(7) .
C10 H10A 0.9800 .
C11 O4 1.416(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.352(10) .
C12 O5 1.355(10) .
C12 C17 1.458(9) .
C13 C14 1.460(15) .
C13 H13A 0.9300 .
C14 C15 1.306(13) .
C14 H14A 0.9300 .
C15 C16 1.444(9) .
C15 H15A 0.9300 .
C16 C17 1.397(10) .
C16 C19 1.405(10) .
C17 O6 1.314(7) .
C18 O5 1.422(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N2 1.290(8) .
C19 H19A 0.9300 .
C20 N2 1.481(7) .
C20 C21 1.506(8) .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 O7 1.428(7) .
C21 C22 1.534(7) .
C21 H21A 0.9800 .
C22 O8 1.419(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O10 1.357(7) .
C23 C24 1.390(8) .
C23 C28 1.430(9) .
C24 O9 1.364(8) .
C24 C25 1.378(10) .
C25 C26 1.373(12) .
C25 H25A 0.9300 .
C26 C27 1.351(11) .
C26 H26A 0.9300 .
C27 C28 1.411(9) .
C27 H27A 0.9300 .
C28 C30 1.419(8) .
C29 O9 1.389(8) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N3 1.283(7) .
C30 H30A 0.9300 .
C31 N3 1.483(6) .
C31 C32 1.516(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O11 1.439(6) .
C32 C33 1.538(7) .
C32 H32A 0.9800 .
C33 O12 1.411(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 O14 1.316(7) .
C34 C39 1.395(9) .
C34 C35 1.425(8) .
C35 O13 1.345(9) .
C35 C36 1.359(11) .
C36 C37 1.425(15) .
C36 H36A 0.9300 .
C37 C38 1.325(13) .
C37 H37A 0.9300 .
C38 C39 1.429(10) .
C38 H38A 0.9300 .
C39 C41 1.443(9) .
C40 O13 1.431(8) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 N4 1.276(7) .
C41 H41A 0.9300 .
C42 N4 1.481(6) .
C42 C43 1.512(7) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O15 1.440(5) .
C43 C44 1.534(6) .
C43 H43A 0.9800 .
C44 O16 1.422(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 O22 1.340(6) .
C45 C50 1.398(8) .
C45 C46 1.428(8) .
C46 O21 1.361(8) .
C46 C47 1.384(8) .
C47 C48 1.395(10) .
C47 H47A 0.9300 .
C48 C49 1.320(11) .
C48 H48A 0.9300 .
C49 C50 1.446(8) .
C49 H49A 0.9300 .
C50 C52 1.405(9) .
C51 O21 1.428(8) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N5 1.315(8) .
C52 H52A 0.9300 .
C53 N5 1.454(9) .
C53 C54 1.576(11) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O23 1.420(8) .
C54 C55 1.520(11) .
C54 H54A 0.9800 .
C55 O24 1.482(15) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 O26 1.422(13) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
O1W H1WA 0.8408 .
O1W H1WB 0.7993 .
O2W H2WA 1.0419 .
O2W H2WB 0.9654 .
O3W H3WA 0.8119 .
O3W H3WB 0.9847 .
O4W H4WA 0.8102 .
O4W H4WB 1.0059 .
O5W H5WA 0.9977 .
O5W H5WB 0.7326 .
O8 Mn5 1.884(3) 2_665
O15 Mn8 2.327(3) 2_665
O18 Mn5 1.919(3) 2_665
O19 Mn6 1.9121(13) 2_665
O19 Mn6 1.9121(13) 3_565
O20 Mn8 1.927(3) 3_565
O20 Mn8 1.927(3) 2_665
O23 Mn9 2.308(5) 3_675
O25 Mn9 1.928(3) 3_675
O25 Mn9 1.928(3) 2_765
O26 H26 0.8200 .
