#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102169.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_4102169
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                   26.847(4)
_cell_length_b                   26.847(4)
_cell_length_c                   33.221(7)
_cell_measurement_reflns_used    19663
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.5067
_cell_volume                     20736(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            51558
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9935
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18117
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1369P)²+28.4085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                16333
_reflns_number_total             18117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910310p_si_001.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               4102169
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 0.75192(5) 0.94138(5) 0.87078(4) 0.0537(3) Uani 1 1 d .
Mn2 Mn 0.69888(5) 0.84774(5) 0.80696(4) 0.0528(3) Uani 1 1 d .
Mn3 Mn 0.71772(5) 0.96609(5) 0.78919(4) 0.0520(3) Uani 1 1 d .
Mn4 Mn 0.84055(4) 0.95291(4) 0.79152(3) 0.0421(2) Uani 1 1 d .
Mn5 Mn 0.97661(4) 1.05579(4) 0.79039(3) 0.0414(2) Uani 1 1 d .
Mn6 Mn 0.92159(4) 0.97750(4) 0.71130(3) 0.0387(2) Uani 1 1 d .
Mn7 Mn 1.0000 1.0000 0.63035(5) 0.0357(3) Uani 1 3 d S
Mn8 Mn 0.93460(4) 0.93452(4) 0.54089(3) 0.0426(2) Uani 1 1 d .
Mn9 Mn 0.30692(6) 0.59210(5) 0.87930(5) 0.0654(3) Uani 1 1 d .
Cl1 Cl 1.0000 1.0000 0.84854(12) 0.0616(8) Uani 1 3 d S
Cl2 Cl 0.96234(9) 1.08990(10) 0.71910(7) 0.0685(5) Uani 1 1 d .
C1 C 0.8207(3) 0.9054(4) 0.5148(3) 0.0604(19) Uani 1 1 d .
C2 C 0.7858(4) 0.9173(4) 0.4894(3) 0.075(3) Uani 1 1 d .
C3 C 0.7281(5) 0.8847(8) 0.4904(5) 0.140(8) Uani 1 1 d .
H3A H 0.7060 0.8916 0.4721 0.168 Uiso 1 1 calc R
C4 C 0.7020(6) 0.8424(9) 0.5175(8) 0.184(11) Uani 1 1 d .
H4A H 0.6623 0.8186 0.5163 0.221 Uiso 1 1 calc R
C5 C 0.7317(4) 0.8332(8) 0.5466(6) 0.150(8) Uani 1 1 d .
H5A H 0.7134 0.8096 0.5686 0.180 Uiso 1 1 calc R
C6 C 0.7927(4) 0.8619(4) 0.5418(4) 0.087(4) Uani 1 1 d .
C7 C 0.7857(6) 0.9759(7) 0.4333(4) 0.099(4) Uani 1 1 d .
H7A H 0.8129 1.0074 0.4171 0.148 Uiso 1 1 calc R
H7B H 0.7612 0.9868 0.4471 0.148 Uiso 1 1 calc R
H7C H 0.7629 0.9433 0.4164 0.148 Uiso 1 1 calc R
C8 C 0.8227(3) 0.8446(4) 0.5708(3) 0.076(3) Uani 1 1 d .
H8A H 0.8007 0.8121 0.5865 0.092 Uiso 1 1 calc R
C9 C 0.9042(3) 0.8569(3) 0.6089(2) 0.0487(15) Uani 1 1 d .
H9A H 0.8845 0.8155 0.6127 0.058 Uiso 1 1 calc R
H9B H 0.9024 0.8748 0.6338 0.058 Uiso 1 1 calc R
C10 C 0.9669(3) 0.8797(3) 0.5963(2) 0.0439(14) Uani 1 1 d .
H10A H 0.9685 0.8541 0.5759 0.053 Uiso 1 1 calc R
C11 C 1.0071(3) 0.8856(3) 0.6323(2) 0.0421(13) Uani 1 1 d .
H11A H 0.9883 0.8517 0.6492 0.051 Uiso 1 1 calc R
H11B H 1.0426 0.8892 0.6223 0.051 Uiso 1 1 calc R
C12 C 0.7676(4) 1.0386(4) 0.9186(3) 0.070(2) Uani 1 1 d .
C13 C 0.7463(5) 1.0777(5) 0.9277(4) 0.085(3) Uani 1 1 d .
C14 C 0.7772(5) 1.1228(6) 0.9540(5) 0.119(6) Uani 1 1 d .
H14A H 0.7640 1.1482 0.9594 0.143 Uiso 1 1 calc R
C15 C 0.8288(6) 1.1319(7) 0.9732(5) 0.110(4) Uani 1 1 d .
H15A H 0.8486 1.1619 0.9913 0.132 Uiso 1 1 calc R
C16 C 0.8479(6) 1.0948(6) 0.9638(4) 0.105(4) Uani 1 1 d .
H16A H 0.8819 1.1004 0.9753 0.125 Uiso 1 1 calc R
C17 C 0.8176(4) 1.0478(5) 0.9370(3) 0.076(3) Uani 1 1 d .
C18 C 0.6757(7) 1.1049(5) 0.9137(6) 0.125(6) Uani 1 1 d .
H18A H 0.6425 1.0930 0.8971 0.188 Uiso 1 1 calc R
H18B H 0.7042 1.1437 0.9072 0.188 Uiso 1 1 calc R
H18C H 0.6650 1.1027 0.9415 0.188 Uiso 1 1 calc R
C19 C 0.8434(4) 1.0133(4) 0.9274(3) 0.070(2) Uani 1 1 d .
H19A H 0.8784 1.0235 0.9397 0.084 Uiso 1 1 calc R
C20 C 0.8564(5) 0.9434(4) 0.8948(3) 0.071(2) Uani 1 1 d .
H20A H 0.8707 0.9355 0.9194 0.085 Uiso 1 1 calc R
H20B H 0.8889 0.9681 0.8777 0.085 Uiso 1 1 calc R
C21 C 0.8142(3) 0.8858(3) 0.8724(2) 0.0551(17) Uani 1 1 d .
H21A H 0.7882 0.8571 0.8917 0.066 Uiso 1 1 calc R
C22 C 0.8473(3) 0.8619(3) 0.8483(2) 0.0525(17) Uani 1 1 d .
H22A H 0.8775 0.8628 0.8648 0.063 Uiso 1 1 calc R
H22B H 0.8212 0.8223 0.8406 0.063 Uiso 1 1 calc R
C23 C 0.6395(5) 0.7372(4) 0.8463(3) 0.078(3) Uani 1 1 d .
C24 C 0.6094(6) 0.7066(5) 0.8789(3) 0.088(3) Uani 1 1 d .
C25 C 0.5749(9) 0.6444(7) 0.8761(6) 0.149(7) Uani 1 1 d .
H25A H 0.5517 0.6227 0.8974 0.178 Uiso 1 1 calc R
C26 C 0.5773(13) 0.6181(6) 0.8411(7) 0.201(13) Uani 1 1 d .
H26A H 0.5535 0.5788 0.8374 0.241 Uiso 1 1 calc R
C27 C 0.6149(10) 0.6506(5) 0.8128(5) 0.156(9) Uani 1 1 d .
H27A H 0.6219 0.6319 0.7918 0.187 Uiso 1 1 calc R
C28 C 0.6438(6) 0.7093(4) 0.8126(4) 0.093(4) Uani 1 1 d .
C29 C 0.5858(6) 0.7061(6) 0.9467(4) 0.105(4) Uani 1 1 d .
H29A H 0.5870 0.7319 0.9672 0.158 Uiso 1 1 calc R
H29B H 0.6079 0.6888 0.9553 0.158 Uiso 1 1 calc R
H29C H 0.5466 0.6765 0.9423 0.158 Uiso 1 1 calc R
C30 C 0.6871(7) 0.7402(4) 0.7791(3) 0.106(5) Uani 1 1 d .
H30A H 0.6948 0.7186 0.7609 0.127 Uiso 1 1 calc R
C31 C 0.7531(3) 0.8229(3) 0.7415(3) 0.0575(18) Uani 1 1 d .
H31A H 0.7440 0.7969 0.7189 0.069 Uiso 1 1 calc R
H31B H 0.7923 0.8358 0.7499 0.069 Uiso 1 1 calc R
C32 C 0.7465(3) 0.8733(3) 0.7298(2) 0.0507(16) Uani 1 1 d .
H32A H 0.7094 0.8592 0.7164 0.061 Uiso 1 1 calc R
C33 C 0.7930(3) 0.9176(3) 0.7036(2) 0.0459(14) Uani 1 1 d .
H33A H 0.8006 0.8988 0.6815 0.055 Uiso 1 1 calc R
H33B H 0.7805 0.9429 0.6925 0.055 Uiso 1 1 calc R
C34 C 0.6381(3) 0.9516(4) 0.7250(3) 0.0599(19) Uani 1 1 d .
C35 C 0.5824(4) 0.9173(4) 0.7103(3) 0.070(2) Uani 1 1 d .
C36 C 0.5650(5) 0.9391(5) 0.6771(4) 0.085(3) Uani 1 1 d .
H36A H 0.5278 0.9176 0.6671 0.102 Uiso 1 1 calc R
C37 C 0.6018(6) 0.9907(6) 0.6598(4) 0.102(4) Uani 1 1 d .
H37A H 0.5894 1.0037 0.6381 0.122 Uiso 1 1 calc R
C38 C 0.6557(5) 1.0232(6) 0.6735(3) 0.095(3) Uani 1 1 d .
H38A H 0.6804 1.0577 0.6608 0.114 Uiso 1 1 calc R
C39 C 0.6763(4) 1.0049(4) 0.7084(3) 0.068(2) Uani 1 1 d .
C40 C 0.4944(5) 0.8321(6) 0.7163(4) 0.102(4) Uani 1 1 d .
H40A H 0.4778 0.7984 0.7330 0.153 Uiso 1 1 calc R
H40B H 0.4940 0.8211 0.6888 0.153 Uiso 1 1 calc R
H40C H 0.4726 0.8514 0.7189 0.153 Uiso 1 1 calc R
C41 C 0.7346(4) 1.0402(4) 0.7191(3) 0.0598(18) Uani 1 1 d .
H41A H 0.7575 1.0728 0.7037 0.072 Uiso 1 1 calc R
C42 C 0.8201(3) 1.0650(3) 0.7596(3) 0.0555(18) Uani 1 1 d .
H42A H 0.8339 1.1049 0.7526 0.067 Uiso 1 1 calc R
H42B H 0.8426 1.0517 0.7451 0.067 Uiso 1 1 calc R
C43 C 0.8243(3) 1.0587(3) 0.8042(2) 0.0478(15) Uani 1 1 d .
H43A H 0.8077 1.0792 0.8181 0.057 Uiso 1 1 calc R
C44 C 0.8864(3) 1.0819(3) 0.8194(2) 0.0503(16) Uani 1 1 d .
H44A H 0.9121 1.1186 0.8069 0.060 Uiso 1 1 calc R
H44B H 0.8881 1.0873 0.8484 0.060 Uiso 1 1 calc R
C45 C 0.3528(4) 0.5215(4) 0.9091(3) 0.069(2) Uani 1 1 d .
C46 C 0.3950(4) 0.5170(4) 0.9318(3) 0.071(2) Uani 1 1 d .
C47 C 0.3960(5) 0.4663(5) 0.9329(3) 0.081(3) Uani 1 1 d .
H47A H 0.4238 0.4636 0.9479 0.098 Uiso 1 1 calc R
C48 C 0.3549(6) 0.4190(4) 0.9112(4) 0.086(3) Uani 1 1 d .
H48A H 0.3540 0.3840 0.9138 0.104 Uiso 1 1 calc R
C49 C 0.3189(5) 0.4217(4) 0.8880(3) 0.080(3) Uani 1 1 d .
H49A H 0.2955 0.3903 0.8718 0.096 Uiso 1 1 calc R
C50 C 0.3130(4) 0.4733(4) 0.8862(3) 0.074(2) Uani 1 1 d .
C51 C 0.4692(5) 0.5622(5) 0.9818(4) 0.091(3) Uani 1 1 d .
H51A H 0.4908 0.5979 0.9960 0.137 Uiso 1 1 calc R
H51B H 0.4950 0.5544 0.9666 0.137 Uiso 1 1 calc R
H51C H 0.4484 0.5317 1.0007 0.137 Uiso 1 1 calc R
C52 C 0.2742(5) 0.4737(4) 0.8608(4) 0.082(3) Uani 1 1 d .
H52A H 0.2480 0.4385 0.8495 0.098 Uiso 1 1 calc R
C53 C 0.2273(5) 0.5149(4) 0.8200(4) 0.089(3) Uani 1 1 d .
H53A H 0.1935 0.4769 0.8199 0.107 Uiso 1 1 calc R
H53B H 0.2443 0.5229 0.7934 0.107 Uiso 1 1 calc R
C54 C 0.2108(6) 0.5608(5) 0.8320(4) 0.092(3) Uani 1 1 d .
H54A H 0.1837 0.5467 0.8546 0.111 Uiso 1 1 calc R
C55 C 0.1847(7) 0.5739(8) 0.7974(5) 0.119(5) Uani 1 1 d .
H55A H 0.1755 0.6031 0.8053 0.142 Uiso 1 1 calc R
H55B H 0.1490 0.5395 0.7903 0.142 Uiso 1 1 calc R
C56 C 0.5402(9) 0.9511(8) 0.8076(6) 0.150(7) Uani 1 1 d .
H56A H 0.5550 0.9279 0.7969 0.226 Uiso 1 1 calc R
H56B H 0.5112 0.9496 0.7899 0.226 Uiso 1 1 calc R
H56C H 0.5237 0.9368 0.8337 0.226 Uiso 1 1 calc R
N1 N 0.8785(2) 0.8722(2) 0.57586(19) 0.0485(13) Uani 1 1 d .
N2 N 0.8227(3) 0.9701(3) 0.9036(2) 0.0591(16) Uani 1 1 d .
N3 N 0.7127(3) 0.7936(3) 0.7752(2) 0.0587(16) Uani 1 1 d .
N4 N 0.7575(3) 1.0285(3) 0.7498(2) 0.0558(15) Uani 1 1 d .
N5 N 0.2685(4) 0.5183(3) 0.8500(3) 0.077(2) Uani 1 1 d .
O1 O 0.8164(3) 0.9611(3) 0.4626(2) 0.0763(18) Uani 1 1 d .
O1W O 0.9426(2) 0.8760(2) 0.49950(18) 0.0598(13) Uani 1 1 d .
H1WA H 0.9812 0.8831 0.4905 0.072 Uiso 1 1 d R
H1WB H 0.9256 0.8340 0.4924 0.072 Uiso 1 1 d R
O2 O 0.8767(2) 0.9371(2) 0.51068(16) 0.0518(11) Uani 1 1 d .
O2W O 0.6164(2) 0.8186(3) 0.7742(2) 0.0709(16) Uani 1 1 d .
H2WB H 0.6121 0.7889 0.7624 0.085 Uiso 1 1 d R
H2WA H 0.5987 0.8348 0.7849 0.085 Uiso 1 1 d R
O3 O 0.98731(19) 0.93440(18) 0.57972(14) 0.0407(9) Uani 1 1 d .
O3W O 0.6982(3) 0.8714(3) 0.9126(2) 0.0746(18) Uani 1 1 d .
H3WA H 0.6776 0.8380 0.9022 0.089 Uiso 1 1 d R
H3WB H 0.6941 0.8672 0.9384 0.089 Uiso 1 1 d R
O4W O 0.6888(3) 1.0183(3) 0.82220(19) 0.0634(14) Uani 1 1 d .
H4WB H 0.6943 1.0149 0.8471 0.076 Uiso 1 1 d R
H4WA H 0.6925 1.0519 0.8213 0.076 Uiso 1 1 d R
O4 O 1.01907(19) 0.93553(19) 0.65519(15) 0.0425(10) Uani 1 1 d .
O5 O 0.6995(3) 1.0667(3) 0.9067(3) 0.100(3) Uani 1 1 d .
O5W O 0.2368(3) 0.5542(3) 0.9250(3) 0.0818(19) Uani 1 1 d .
H5WB H 0.2367 0.5382 0.9471 0.098 Uiso 1 1 d R
H5WA H 0.2131 0.5666 0.9301 0.098 Uiso 1 1 d R
O6 O 0.7363(2) 0.9972(2) 0.89245(19) 0.0629(14) Uani 1 1 d .
O7 O 0.7827(2) 0.8991(2) 0.84507(16) 0.0503(11) Uani 1 1 d .
O8 O 0.8712(2) 0.8959(2) 0.81370(15) 0.0479(11) Uani 1 1 d .
O9 O 0.6089(3) 0.7367(4) 0.9108(2) 0.088(2) Uani 1 1 d .
O10 O 0.6647(3) 0.7940(2) 0.84921(18) 0.0649(15) Uani 1 1 d .
O11 O 0.7461(2) 0.9005(2) 0.76730(15) 0.0486(11) Uani 1 1 d .
O12 O 0.84385(19) 0.9503(2) 0.72611(15) 0.0461(10) Uani 1 1 d .
O13 O 0.5490(3) 0.8677(3) 0.7279(2) 0.0724(16) Uani 1 1 d .
O14 O 0.6513(2) 0.9310(3) 0.7575(2) 0.0679(15) Uani 1 1 d .
O15 O 0.7917(2) 0.9998(2) 0.81373(15) 0.0474(10) Uani 1 1 d .
O16 O 0.9033(2) 1.04108(19) 0.80925(15) 0.0449(10) Uani 1 1 d .
O17 O 1.0000 1.0000 0.7000(2) 0.0377(15) Uani 1 3 d S
O18 O 0.93270(18) 0.98012(18) 0.76810(14) 0.0395(9) Uani 1 1 d .
O19 O 1.0000 1.0000 0.5169(2) 0.0447(17) Uani 1 3 d S
O20 O 0.4292(3) 0.5661(3) 0.9547(3) 0.086(2) Uani 1 1 d .
O21 O 0.3514(3) 0.5704(3) 0.9100(2) 0.079(2) Uani 1 1 d .
O22 O 0.2631(3) 0.6103(3) 0.8441(2) 0.0753(17) Uani 1 1 d .
O23 O 0.2235(9) 0.5946(8) 0.7609(5) 0.185(6) Uani 1 1 d .
O24 O 0.3333 0.6667 0.9021(3) 0.063(2) Uani 1 3 d S
O25 O 0.5826(4) 1.0051(5) 0.8110(6) 0.163(6) Uani 1 1 d .
H25 H 0.5709 1.0242 0.8226 0.245 Uiso 1 1 calc R
O26 O 0.6926(2) 0.9090(2) 0.83105(17) 0.0562(12) Uani 1 1 d .
O6W O 0.3550(9) 0.5838(10) 1.0146(7) 0.122(7) Uani 0.50 1 d P
O7W O 0.2535(7) 0.5041(11) 0.9970(5) 0.259(12) Uani 1 1 d .
O8W O 0.8835(10) 1.1763(12) 0.5830(9) 0.34(2) Uani 1 1 d .
O9W O 0.5700(8) 0.7295(7) 0.7210(5) 0.183(7) Uani 1 1 d .
O10W O 0.3333 0.6667 0.9827(6) 0.139(7) Uani 1 3 d S
O11W O 0.7301(6) 0.7377(5) 0.6406(3) 0.166(6) Uani 1 1 d .
O12W O 0.3333 0.6667 0.7703(6) 0.151(8) Uani 1 3 d S
O13W O 0.8325(3) 1.1048(4) 0.6513(2) 0.082(2) Uani 1 1 d .
O14W O 0.8740(3) 1.1234(3) 0.5132(3) 0.103(3) Uani 1 1 d .
O15W O 0.7568(5) 0.8483(5) 0.9780(3) 0.114(3) Uani 1 1 d .
O16W O 1.0000 1.0000 0.4355(8) 0.144(16) Uani 0.50 3 d SP
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
O6 Mn1 O7 167.6(2) . .
O6 Mn1 O26 99.2(3) . .
O7 Mn1 O26 86.0(2) . .
O6 Mn1 N2 91.8(3) . .
O7 Mn1 N2 82.1(3) . .
O26 Mn1 N2 167.4(2) . .
O6 Mn1 O3W 97.2(2) . .
O7 Mn1 O3W 94.0(2) . .
O26 Mn1 O3W 90.3(3) . .
N2 Mn1 O3W 94.4(3) . .
O6 Mn1 O15 89.2(2) . .
O7 Mn1 O15 81.25(19) . .
O26 Mn1 O15 75.2(2) . .
N2 Mn1 O15 99.0(2) . .
O3W Mn1 O15 165.0(2) . .
O6 Mn1 Mn3 87.4(2) . .
O7 Mn1 Mn3 89.92(17) . .
O26 Mn1 Mn3 37.76(18) . .
N2 Mn1 Mn3 137.8(2) . .
O3W Mn1 Mn3 127.5(2) . .
O15 Mn1 Mn3 38.83(12) . .
O6 Mn1 Mn2 136.3(2) . .
O7 Mn1 Mn2 50.19(17) . .
O26 Mn1 Mn2 37.16(16) . .
N2 Mn1 Mn2 131.8(2) . .
O3W Mn1 Mn2 84.19(19) . .
O15 Mn1 Mn2 81.84(12) . .
Mn3 Mn1 Mn2 59.43(4) . .
O11 Mn2 O10 168.7(3) . .
O11 Mn2 O26 87.8(2) . .
O10 Mn2 O26 97.3(3) . .
O11 Mn2 N3 83.0(2) . .
O10 Mn2 N3 91.9(3) . .
O26 Mn2 N3 170.7(3) . .
O11 Mn2 O2W 95.7(2) . .
O10 Mn2 O2W 94.4(3) . .
O26 Mn2 O2W 90.4(2) . .
N3 Mn2 O2W 90.0(3) . .
O11 Mn2 O7 81.2(2) . .
O10 Mn2 O7 90.3(2) . .
O26 Mn2 O7 74.8(2) . .
N3 Mn2 O7 104.1(3) . .
O2W Mn2 O7 165.0(2) . .
O11 Mn2 Mn3 51.35(15) . .
O10 Mn2 Mn3 135.33(18) . .
O26 Mn2 Mn3 38.34(18) . .
N3 Mn2 Mn3 132.6(2) . .
O2W Mn2 Mn3 83.57(18) . .
O7 Mn2 Mn3 83.08(13) . .
O11 Mn2 Mn1 90.27(16) . .
O10 Mn2 Mn1 87.77(19) . .
O26 Mn2 Mn1 37.18(17) . .
N3 Mn2 Mn1 142.9(2) . .
O2W Mn2 Mn1 127.03(18) . .
O7 Mn2 Mn1 38.81(12) . .
Mn3 Mn2 Mn1 60.22(4) . .
O14 Mn3 O15 170.1(3) . .
O14 Mn3 O26 98.1(3) . .
O15 Mn3 O26 86.3(2) . .
O14 Mn3 N4 91.6(3) . .
O15 Mn3 N4 83.5(2) . .
O26 Mn3 N4 169.6(3) . .
O14 Mn3 O4W 92.9(3) . .
O15 Mn3 O4W 95.8(2) . .
O26 Mn3 O4W 93.0(2) . .
N4 Mn3 O4W 90.2(3) . .
O14 Mn3 O11 91.9(2) . .
O15 Mn3 O11 80.61(18) . .
O26 Mn3 O11 75.10(19) . .
N4 Mn3 O11 101.0(2) . .
O4W Mn3 O11 167.7(2) . .
O14 Mn3 Mn2 88.0(2) . .
O15 Mn3 Mn2 90.13(15) . .
O26 Mn3 Mn2 37.96(15) . .
N4 Mn3 Mn2 139.57(19) . .
O4W Mn3 Mn2 130.21(17) . .
O11 Mn3 Mn2 38.70(12) . .
O14 Mn3 Mn1 135.1(2) . .
O15 Mn3 Mn1 50.60(16) . .
O26 Mn3 Mn1 37.41(16) . .
N4 Mn3 Mn1 133.2(2) . .
O4W Mn3 Mn1 86.33(18) . .
O11 Mn3 Mn1 82.32(13) . .
Mn2 Mn3 Mn1 60.35(4) . .
O12 Mn4 O16 106.36(19) . .
O12 Mn4 O8 106.04(19) . .
O16 Mn4 O8 108.05(19) . .
O12 Mn4 O7 140.16(19) . .
O16 Mn4 O7 112.25(19) . .
O8 Mn4 O7 71.17(17) . .
O12 Mn4 O18 67.89(17) . .
O16 Mn4 O18 68.28(16) . .
O8 Mn4 O18 67.81(16) . .
O7 Mn4 O18 136.25(17) . .
O12 Mn4 O11 71.77(17) . .
O16 Mn4 O11 139.21(18) . .
O8 Mn4 O11 111.54(19) . .
O7 Mn4 O11 72.80(19) . .
O18 Mn4 O11 137.12(17) . .
O12 Mn4 O15 111.99(18) . .
O16 Mn4 O15 70.68(17) . .
O8 Mn4 O15 140.68(18) . .
O7 Mn4 O15 73.39(17) . .
O18 Mn4 O15 136.57(17) . .
O11 Mn4 O15 72.68(17) . .
O8 Mn5 O16 100.3(2) 3_675 .
O8 Mn5 O18 83.32(19) 3_675 3_675
O16 Mn5 O18 175.9(2) . 3_675
O8 Mn5 O18 175.2(2) 3_675 .
O16 Mn5 O18 83.30(18) . .
O18 Mn5 O18 93.2(3) 3_675 .
O8 Mn5 Cl2 98.63(17) 3_675 .
O16 Mn5 Cl2 93.02(16) . .
O18 Mn5 Cl2 84.34(15) 3_675 .
O18 Mn5 Cl2 84.36(15) . .
O8 Mn5 Cl1 93.14(17) 3_675 .
O16 Mn5 Cl1 98.75(16) . .
O18 Mn5 Cl1 83.05(14) 3_675 .
O18 Mn5 Cl1 83.05(14) . .
Cl2 Mn5 Cl1 161.61(9) . .
O8 Mn5 Mn6 149.53(17) 3_675 .
O16 Mn5 Mn6 92.50(14) . .
O18 Mn5 Mn6 83.36(14) 3_675 .
O18 Mn5 Mn6 32.37(14) . .
Cl2 Mn5 Mn6 52.80(6) . .
Cl1 Mn5 Mn6 112.25(6) . .
O4 Mn6 O12 100.5(2) 3_675 .
O4 Mn6 O18 175.2(2) 3_675 .
O12 Mn6 O18 83.1(2) . .
O4 Mn6 O17 83.5(3) 3_675 .
O12 Mn6 O17 174.6(2) . .
O18 Mn6 O17 93.1(3) . .
O4 Mn6 Cl2 92.28(15) 3_675 .
O12 Mn6 Cl2 99.28(16) . .
O18 Mn6 Cl2 83.90(14) . .
O17 Mn6 Cl2 84.11(7) . .
O4 Mn6 Cl2 100.04(16) 3_675 2_765
O12 Mn6 Cl2 92.49(16) . 2_765
O18 Mn6 Cl2 82.95(14) . 2_765
O17 Mn6 Cl2 83.18(6) . 2_765
Cl2 Mn6 Cl2 161.14(10) . 2_765
O4 Mn6 Mn5 143.04(15) 3_675 .
O12 Mn6 Mn5 95.56(15) . .
O18 Mn6 Mn5 32.56(13) . .
O17 Mn6 Mn5 83.1(2) . .
Cl2 Mn6 Mn5 52.15(6) . .
Cl2 Mn6 Mn5 112.31(6) 2_765 .
O4 Mn7 O4 106.76(14) 2_765 .
O4 Mn7 O4 106.76(14) 2_765 3_675
O4 Mn7 O4 106.76(14) . 3_675
O4 Mn7 O17 67.93(13) 2_765 .
O4 Mn7 O17 67.93(13) . .
O4 Mn7 O17 67.93(13) 3_675 .
O4 Mn7 O3 110.37(17) 2_765 3_675
O4 Mn7 O3 141.67(17) . 3_675
O4 Mn7 O3 71.32(17) 3_675 3_675
O17 Mn7 O3 136.11(11) . 3_675
O4 Mn7 O3 141.67(17) 2_765 .
O4 Mn7 O3 71.32(16) . .
O4 Mn7 O3 110.37(17) 3_675 .
O17 Mn7 O3 136.11(11) . .
O3 Mn7 O3 73.80(18) 3_675 .
O4 Mn7 O3 71.32(17) 2_765 2_765
O4 Mn7 O3 110.37(17) . 2_765
O4 Mn7 O3 141.67(17) 3_675 2_765
O17 Mn7 O3 136.11(12) . 2_765
O3 Mn7 O3 73.80(18) 3_675 2_765
O3 Mn7 O3 73.80(18) . 2_765
O2 Mn8 O3 169.8(2) . .
O2 Mn8 O19 98.0(2) . .
O3 Mn8 O19 86.7(2) . .
O2 Mn8 N1 92.9(2) . .
O3 Mn8 N1 81.6(2) . .
O19 Mn8 N1 167.5(3) . .
O2 Mn8 O1W 94.1(2) . .
O3 Mn8 O1W 94.9(2) . .
O19 Mn8 O1W 91.4(2) . .
N1 Mn8 O1W 93.9(2) . .
O2 Mn8 O3 90.7(2) . 3_675
O3 Mn8 O3 81.7(2) . 3_675
O19 Mn8 O3 75.71(19) . 3_675
N1 Mn8 O3 98.2(2) . 3_675
O1W Mn8 O3 166.75(19) . 3_675
O2 Mn8 Mn8 135.68(17) . 2_765
O3 Mn8 Mn8 50.26(14) . 2_765
O19 Mn8 Mn8 37.92(12) . 2_765
N1 Mn8 Mn8 131.36(18) . 2_765
O1W Mn8 Mn8 85.15(15) . 2_765
O3 Mn8 Mn8 82.82(11) 3_675 2_765
O2 Mn8 Mn8 88.13(17) . 3_675
O3 Mn8 Mn8 90.12(13) . 3_675
O19 Mn8 Mn8 37.92(12) . 3_675
N1 Mn8 Mn8 137.22(18) . 3_675
O1W Mn8 Mn8 128.70(16) . 3_675
O3 Mn8 Mn8 39.02(11) 3_675 3_675
Mn8 Mn8 Mn8 60.0 2_765 3_675
O21 Mn9 O22 174.5(3) . .
O21 Mn9 O24 98.6(3) . .
O22 Mn9 O24 85.8(3) . .
O21 Mn9 N5 92.9(3) . .
O22 Mn9 N5 82.8(3) . .
O24 Mn9 N5 168.4(3) . .
O21 Mn9 O5W 90.7(3) . .
O22 Mn9 O5W 92.6(3) . .
O24 Mn9 O5W 89.7(3) . .
N5 Mn9 O5W 88.8(3) . .
O21 Mn9 O22 87.5(3) . 2_665
O22 Mn9 O22 90.5(4) . 2_665
O24 Mn9 O22 74.9(3) . 2_665
N5 Mn9 O22 107.1(3) . 2_665
O5W Mn9 O22 164.0(3) . 2_665
O21 Mn9 Mn9 88.6(2) . 2_665
O22 Mn9 Mn9 93.0(2) . 2_665
O24 Mn9 Mn9 37.33(18) . 2_665
N5 Mn9 Mn9 145.3(3) . 2_665
O5W Mn9 Mn9 125.8(2) . 2_665
O22 Mn9 Mn9 38.27(16) 2_665 2_665
O21 Mn9 Mn9 135.49(18) . 3_565
O22 Mn9 Mn9 49.3(2) . 3_565
O24 Mn9 Mn9 37.33(18) . 3_565
N5 Mn9 Mn9 131.1(3) . 3_565
O5W Mn9 Mn9 84.93(19) . 3_565
O22 Mn9 Mn9 85.24(17) 2_665 3_565
Mn9 Mn9 Mn9 60.0 2_665 3_565
Mn5 Cl1 Mn5 74.59(10) 2_765 .
Mn5 Cl1 Mn5 74.59(10) 2_765 3_675
Mn5 Cl1 Mn5 74.59(10) . 3_675
Mn5 Cl2 Mn6 75.05(7) . .
Mn5 Cl2 Mn6 74.97(7) . 3_675
Mn6 Cl2 Mn6 74.85(7) . 3_675
O2 C1 C6 125.8(7) . .
O2 C1 C2 117.7(8) . .
C6 C1 C2 116.5(8) . .
C3 C2 O1 125.1(9) . .
C3 C2 C1 121.0(10) . .
O1 C2 C1 113.7(8) . .
C4 C3 C2 120.8(11) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 122.0(12) . .
C3 C4 H4A 119.0 . .
C5 C4 H4A 119.0 . .
C4 C5 C6 116.4(13) . .
C4 C5 H5A 121.8 . .
C6 C5 H5A 121.8 . .
C1 C6 C5 121.8(9) . .
C1 C6 C8 123.2(8) . .
C5 C6 C8 114.7(10) . .
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 123.9(8) . .
N1 C8 H8A 118.0 . .
C6 C8 H8A 118.0 . .
N1 C9 C10 105.0(6) . .
N1 C9 H9A 110.7 . .
C10 C9 H9A 110.7 . .
N1 C9 H9B 110.7 . .
C10 C9 H9B 110.7 . .
H9A C9 H9B 108.8 . .
O3 C10 C9 107.6(5) . .
O3 C10 C11 107.8(5) . .
C9 C10 C11 113.1(6) . .
O3 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
O4 C11 C10 108.8(5) . .
O4 C11 H11A 109.9 . .
C10 C11 H11A 109.9 . .
O4 C11 H11B 109.9 . .
C10 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
O6 C12 C17 126.3(8) . .
O6 C12 C13 115.2(9) . .
C17 C12 C13 118.4(9) . .
O5 C13 C14 127.5(11) . .
O5 C13 C12 113.4(9) . .
C14 C13 C12 118.9(11) . .
C13 C14 C15 122.4(11) . .
C13 C14 H14A 118.8 . .
C15 C14 H14A 118.8 . .
C16 C15 C14 117.3(12) . .
C16 C15 H15A 121.4 . .
C14 C15 H15A 121.4 . .
C15 C16 C17 122.3(13) . .
C15 C16 H16A 118.9 . .
C17 C16 H16A 118.9 . .
C12 C17 C16 120.7(10) . .
C12 C17 C19 121.6(8) . .
C16 C17 C19 117.4(10) . .
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 C17 125.9(9) . .
N2 C19 H19A 117.0 . .
C17 C19 H19A 117.0 . .
N2 C20 C21 105.2(8) . .
N2 C20 H20A 110.7 . .
C21 C20 H20A 110.7 . .
N2 C20 H20B 110.7 . .
C21 C20 H20B 110.7 . .
H20A C20 H20B 108.8 . .
O7 C21 C22 108.3(6) . .
O7 C21 C20 106.6(7) . .
C22 C21 C20 111.8(7) . .
O7 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
C20 C21 H21A 110.0 . .
O8 C22 C21 108.8(6) . .
O8 C22 H22A 109.9 . .
C21 C22 H22A 109.9 . .
O8 C22 H22B 109.9 . .
C21 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
O10 C23 C24 116.5(10) . .
O10 C23 C28 123.2(9) . .
C24 C23 C28 120.3(10) . .
O9 C24 C23 116.7(10) . .
O9 C24 C25 123.7(12) . .
C23 C24 C25 119.3(12) . .
C26 C25 C24 118.6(13) . .
C26 C25 H25A 120.7 . .
C24 C25 H25A 120.7 . .
C27 C26 C25 118.3(14) . .
C27 C26 H26A 120.9 . .
C25 C26 H26A 120.9 . .
C26 C27 C28 124.4(15) . .
C26 C27 H27A 117.8 . .
C28 C27 H27A 117.8 . .
C27 C28 C23 117.9(11) . .
C27 C28 C30 118.1(11) . .
C23 C28 C30 123.1(9) . .
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 122.2(10) . .
N3 C30 H30A 118.9 . .
C28 C30 H30A 118.9 . .
N3 C31 C32 106.7(6) . .
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 C33 108.2(6) . .
O11 C32 C31 105.6(6) . .
C33 C32 C31 116.0(6) . .
O11 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
C31 C32 H32A 109.0 . .
O12 C33 C32 110.4(6) . .
O12 C33 H33A 109.6 . .
C32 C33 H33A 109.6 . .
O12 C33 H33B 109.6 . .
C32 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
O14 C34 C39 122.1(8) . .
O14 C34 C35 115.2(8) . .
C39 C34 C35 122.6(8) . .
O13 C35 C34 118.6(9) . .
O13 C35 C36 124.1(9) . .
C34 C35 C36 117.3(9) . .
C37 C36 C35 121.5(10) . .
C37 C36 H36A 119.3 . .
C35 C36 H36A 119.3 . .
C38 C37 C36 121.0(12) . .
C38 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C37 C38 C39 121.0(12) . .
C37 C38 H38A 119.5 . .
C39 C38 H38A 119.5 . .
C34 C39 C41 126.2(8) . .
C34 C39 C38 116.6(9) . .
C41 C39 C38 116.8(9) . .
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 122.2(8) . .
N4 C41 H41A 118.9 . .
C39 C41 H41A 118.9 . .
N4 C42 C43 105.4(6) . .
N4 C42 H42A 110.7 . .
C43 C42 H42A 110.7 . .
N4 C42 H42B 110.7 . .
C43 C42 H42B 110.7 . .
H42A C42 H42B 108.8 . .
O15 C43 C42 108.0(6) . .
O15 C43 C44 108.5(6) . .
C42 C43 C44 113.9(6) . .
O15 C43 H43A 108.8 . .
C42 C43 H43A 108.8 . .
C44 C43 H43A 108.8 . .
O16 C44 C43 107.9(5) . .
O16 C44 H44A 110.1 . .
C43 C44 H44A 110.1 . .
O16 C44 H44B 110.1 . .
C43 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
O21 C45 C46 119.3(8) . .
O21 C45 C50 122.2(8) . .
C46 C45 C50 118.6(8) . .
C47 C46 O20 126.3(9) . .
C47 C46 C45 120.7(9) . .
O20 C46 C45 112.8(7) . .
C46 C47 C48 119.3(10) . .
C46 C47 H47A 120.4 . .
C48 C47 H47A 120.4 . .
C49 C48 C47 122.7(10) . .
C49 C48 H48A 118.7 . .
C47 C48 H48A 118.7 . .
C48 C49 C50 121.6(10) . .
C48 C49 H49A 119.2 . .
C50 C49 H49A 119.2 . .
C52 C50 C45 124.2(9) . .
C52 C50 C49 118.8(9) . .
C45 C50 C49 116.8(9) . .
O20 C51 H51A 109.5 . .
O20 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O20 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N5 C52 C50 128.0(10) . .
N5 C52 H52A 116.0 . .
C50 C52 H52A 116.0 . .
N5 C53 C54 106.5(10) . .
N5 C53 H53A 110.4 . .
C54 C53 H53A 110.4 . .
N5 C53 H53B 110.4 . .
C54 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
O22 C54 C55 111.2(11) . .
O22 C54 C53 105.9(10) . .
C55 C54 C53 110.2(12) . .
O22 C54 H54A 109.9 . .
C55 C54 H54A 109.9 . .
C53 C54 H54A 109.9 . .
C54 C55 O23 113.0(12) . .
C54 C55 H55A 109.0 . .
O23 C55 H55A 109.0 . .
C54 C55 H55B 109.0 . .
O23 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
O25 C56 H56A 109.5 . .
O25 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O25 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C8 N1 C9 120.3(7) . .
C8 N1 Mn8 125.2(6) . .
C9 N1 Mn8 114.5(4) . .
C19 N2 C20 118.7(8) . .
C19 N2 Mn1 126.3(7) . .
C20 N2 Mn1 114.4(6) . .
C30 N3 C31 121.5(8) . .
C30 N3 Mn2 126.4(7) . .
C31 N3 Mn2 111.7(5) . .
C41 N4 C42 121.5(7) . .
C41 N4 Mn3 127.1(6) . .
C42 N4 Mn3 111.4(5) . .
C52 N5 C53 123.7(9) . .
C52 N5 Mn9 122.2(8) . .
C53 N5 Mn9 113.5(6) . .
C2 O1 C7 119.4(8) . .
Mn8 O1W H1WA 121.2 . .
Mn8 O1W H1WB 143.2 . .
H1WA O1W H1WB 89.5 . .
C1 O2 Mn8 128.4(5) . .
Mn2 O2W H2WB 101.5 . .
Mn2 O2W H2WA 108.9 . .
H2WB O2W H2WA 144.8 . .
C10 O3 Mn8 111.4(4) . .
C10 O3 Mn7 110.0(4) . .
Mn8 O3 Mn7 108.25(19) . .
C10 O3 Mn8 137.8(4) . 2_765
Mn8 O3 Mn8 90.71(18) . 2_765
Mn7 O3 Mn8 95.23(16) . 2_765
Mn1 O3W H3WA 116.2 . .
Mn1 O3W H3WB 136.5 . .
H3WA O3W H3WB 106.9 . .
Mn3 O4W H4WB 106.1 . .
Mn3 O4W H4WA 139.3 . .
H4WB O4W H4WA 102.3 . .
C11 O4 Mn6 128.1(4) . 2_765
C11 O4 Mn7 120.5(4) . .
Mn6 O4 Mn7 107.1(2) 2_765 .
C13 O5 C18 116.8(10) . .
Mn9 O5W H5WB 127.3 . .
Mn9 O5W H5WA 124.9 . .
H5WB O5W H5WA 102.0 . .
C12 O6 Mn1 127.9(6) . .
C21 O7 Mn1 111.0(4) . .
C21 O7 Mn4 110.6(4) . .
Mn1 O7 Mn4 109.0(2) . .
C21 O7 Mn2 136.5(5) . .
Mn1 O7 Mn2 91.0(2) . .
Mn4 O7 Mn2 95.7(2) . .
C22 O8 Mn5 128.4(5) . 2_765
C22 O8 Mn4 121.1(4) . .
Mn5 O8 Mn4 107.4(2) 2_765 .
C24 O9 C29 117.0(10) . .
C23 O10 Mn2 126.7(6) . .
C32 O11 Mn2 113.2(4) . .
C32 O11 Mn4 108.6(4) . .
Mn2 O11 Mn4 109.3(2) . .
C32 O11 Mn3 136.9(4) . .
Mn2 O11 Mn3 89.94(19) . .
Mn4 O11 Mn3 95.91(18) . .
C33 O12 Mn6 129.6(4) . .
C33 O12 Mn4 120.4(4) . .
Mn6 O12 Mn4 107.5(2) . .
C35 O13 C40 122.9(9) . .
C34 O14 Mn3 129.0(5) . .
C43 O15 Mn3 110.6(4) . .
C43 O15 Mn4 109.4(4) . .
Mn3 O15 Mn4 109.9(2) . .
C43 O15 Mn1 138.7(4) . .
Mn3 O15 Mn1 90.6(2) . .
Mn4 O15 Mn1 94.90(18) . .
C44 O16 Mn5 127.7(4) . .
C44 O16 Mn4 121.9(4) . .
Mn5 O16 Mn4 106.9(2) . .
Mn6 O17 Mn6 116.27(15) 3_675 .
Mn6 O17 Mn6 116.27(15) 3_675 2_765
Mn6 O17 Mn6 116.27(15) . 2_765
Mn6 O17 Mn7 101.3(2) 3_675 .
Mn6 O17 Mn7 101.3(2) . .
Mn6 O17 Mn7 101.3(2) 2_765 .
Mn6 O18 Mn5 116.1(2) . 2_765
Mn6 O18 Mn5 115.1(2) . .
Mn5 O18 Mn5 117.5(2) 2_765 .
Mn6 O18 Mn4 101.34(19) . .
Mn5 O18 Mn4 101.37(18) 2_765 .
Mn5 O18 Mn4 101.36(18) . .
Mn8 O19 Mn8 104.2(2) 3_675 2_765
Mn8 O19 Mn8 104.2(2) 3_675 .
Mn8 O19 Mn8 104.2(2) 2_765 .
C46 O20 C51 115.6(8) . .
C45 O21 Mn9 129.1(6) . .
C54 O22 Mn9 112.5(6) . .
C54 O22 Mn9 134.3(7) . 3_565
Mn9 O22 Mn9 92.5(3) . 3_565
Mn9 O24 Mn9 105.3(3) 3_565 2_665
Mn9 O24 Mn9 105.3(3) 3_565 .
Mn9 O24 Mn9 105.3(3) 2_665 .
C56 O25 H25 109.5 . .
Mn2 O26 Mn1 105.7(3) . .
Mn2 O26 Mn3 103.7(3) . .
Mn1 O26 Mn3 104.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 1.890(6) .
Mn1 O7 1.908(5) .
Mn1 O26 1.910(6) .
Mn1 N2 1.982(7) .
Mn1 O3W 2.198(6) .
Mn1 O15 2.349(5) .
Mn1 Mn3 3.0396(19) .
Mn1 Mn2 3.0437(17) .
Mn2 O11 1.886(5) .
Mn2 O10 1.889(6) .
Mn2 O26 1.909(5) .
Mn2 N3 1.974(7) .
Mn2 O2W 2.228(6) .
Mn2 O7 2.338(6) .
Mn2 Mn3 3.0156(17) .
Mn3 O14 1.869(6) .
Mn3 O15 1.906(5) .
Mn3 O26 1.925(6) .
Mn3 N4 1.969(7) .
Mn3 O4W 2.204(6) .
Mn3 O11 2.355(5) .
Mn4 O12 2.177(5) .
Mn4 O16 2.191(5) .
Mn4 O8 2.197(5) .
Mn4 O7 2.328(5) .
Mn4 O18 2.335(4) .
Mn4 O11 2.343(5) .
Mn4 O15 2.344(4) .
Mn5 O8 1.891(5) 3_675
Mn5 O16 1.910(5) .
Mn5 O18 1.916(4) 3_675
Mn5 O18 1.916(4) .
Mn5 Cl2 2.635(3) .
Mn5 Cl1 2.704(3) .
Mn5 Mn6 3.2248(14) .
Mn6 O4 1.875(5) 3_675
Mn6 O12 1.899(5) .
Mn6 O18 1.906(5) .
Mn6 O17 1.9143(18) .
Mn6 Cl2 2.659(3) .
Mn6 Cl2 2.692(3) 2_765
Mn7 O4 2.197(4) 2_765
Mn7 O4 2.197(4) .
Mn7 O4 2.197(4) 3_675
Mn7 O17 2.315(8) .
Mn7 O3 2.334(5) 3_675
Mn7 O3 2.334(4) .
Mn7 O3 2.334(5) 2_765
Mn8 O2 1.880(5) .
Mn8 O3 1.916(4) .
Mn8 O19 1.929(3) .
Mn8 N1 1.974(6) .
Mn8 O1W 2.178(5) .
Mn8 O3 2.340(5) 3_675
Mn8 Mn8 3.0430(17) 2_765
Mn8 Mn8 3.0430(17) 3_675
Mn9 O21 1.869(6) .
Mn9 O22 1.888(7) .
Mn9 O24 1.915(5) .
Mn9 N5 1.974(8) .
Mn9 O5W 2.229(8) .
Mn9 O22 2.309(7) 2_665
Mn9 Mn9 3.045(2) 2_665
Mn9 Mn9 3.045(2) 3_565
Cl1 Mn5 2.704(3) 2_765
Cl1 Mn5 2.704(3) 3_675
Cl2 Mn6 2.692(3) 3_675
C1 O2 1.314(9) .
C1 C6 1.363(13) .
C1 C2 1.411(12) .
C2 C3 1.347(15) .
C2 O1 1.371(12) .
C3 C4 1.34(2) .
C3 H3A 0.9300 .
C4 C5 1.35(2) .
C4 H4A 0.9300 .
C5 C6 1.428(13) .
C5 H5A 0.9300 .
C6 C8 1.472(13) .
C7 O1 1.452(11) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N1 1.308(10) .
C8 H8A 0.9300 .
C9 N1 1.462(9) .
C9 C10 1.535(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.398(8) .
C10 C11 1.565(9) .
C10 H10A 0.9800 .
C11 O4 1.430(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O6 1.327(11) .
C12 C17 1.379(15) .
C12 C13 1.456(13) .
C13 O5 1.335(14) .
C13 C14 1.383(15) .
C14 C15 1.43(2) .
C14 H14A 0.9300 .
C15 C16 1.367(19) .
C15 H15A 0.9300 .
C16 C17 1.421(15) .
C16 H16A 0.9300 .
C17 C19 1.442(14) .
C18 O5 1.472(12) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N2 1.279(12) .
C19 H19A 0.9300 .
C20 N2 1.440(11) .
C20 C21 1.574(13) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O7 1.402(10) .
C21 C22 1.553(10) .
C21 H21A 0.9800 .
C22 O8 1.407(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O10 1.327(11) .
C23 C24 1.355(14) .
C23 C28 1.386(16) .
C24 O9 1.336(14) .
C24 C25 1.45(2) .
C25 C26 1.38(3) .
C25 H25A 0.9300 .
C26 C27 1.34(2) .
C26 H26A 0.9300 .
C27 C28 1.365(15) .
C27 H27A 0.9300 .
C28 C30 1.520(16) .
C29 O9 1.406(13) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N3 1.249(11) .
C30 H30A 0.9300 .
C31 N3 1.483(10) .
C31 C32 1.501(11) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O11 1.446(8) .
C32 C33 1.499(10) .
C32 H32A 0.9800 .
C33 O12 1.411(8) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 O14 1.340(11) .
C34 C39 1.391(14) .
C34 C35 1.394(12) .
C35 O13 1.312(12) .
C35 C36 1.433(15) .
C36 C37 1.363(18) .
C36 H36A 0.9300 .
C37 C38 1.342(17) .
C37 H37A 0.9300 .
C38 C39 1.469(14) .
C38 H38A 0.9300 .
C39 C41 1.411(13) .
C40 O13 1.344(12) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 N4 1.307(11) .
C41 H41A 0.9300 .
C42 N4 1.497(9) .
C42 C43 1.501(12) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O15 1.409(9) .
C43 C44 1.545(10) .
C43 H43A 0.9800 .
C44 O16 1.419(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 O21 1.334(10) .
C45 C46 1.417(13) .
C45 C50 1.418(14) .
C46 C47 1.375(13) .
C46 O20 1.395(12) .
C47 C48 1.398(16) .
C47 H47A 0.9300 .
C48 C49 1.267(16) .
C48 H48A 0.9300 .
C49 C50 1.470(13) .
C49 H49A 0.9300 .
C50 C52 1.345(15) .
C51 O20 1.446(11) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N5 1.329(13) .
C52 H52A 0.9300 .
C53 N5 1.457(13) .
C53 C54 1.555(18) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O22 1.426(13) .
C54 C55 1.477(18) .
C54 H54A 0.9800 .
C55 O23 1.51(2) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 O25 1.33(2) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
O1W H1WA 1.0003 .
O1W H1WB 1.0103 .
O2W H2WB 0.8448 .
O2W H2WA 0.8648 .
O3 Mn8 2.340(5) 2_765
O3W H3WA 0.8583 .
O3W H3WB 0.8640 .
O4W H4WB 0.8536 .
O4W H4WA 0.8577 .
O4 Mn6 1.875(5) 2_765
O5W H5WB 0.8525 .
O5W H5WA 0.8681 .
O8 Mn5 1.891(5) 2_765
O17 Mn6 1.9143(18) 3_675
O17 Mn6 1.9143(18) 2_765
O18 Mn5 1.916(4) 2_765
O19 Mn8 1.929(3) 3_675
O19 Mn8 1.929(3) 2_765
O22 Mn9 2.309(7) 3_565
O24 Mn9 1.915(5) 3_565
O24 Mn9 1.915(5) 2_665
O25 H25 0.8200 .
