#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107735.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_7107735
loop_
_publ_author_name
'Maria Charalambous'
'Eleni E. Moushi'
'Constantina Papatriantafyllopoulou'
'Wolfgang Wernsdorfer'
'Vassilios Nastopoulos'
'George Christou'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 A Mn36Ni4 'loop-of-loops-and-supertetrahedra' aggregate possessing a high
 ST = 26 +/- 1 spin ground state
;
_journal_name_full               Chem.Commun.
_journal_page_first              5410
_journal_paper_doi               10.1039/c2cc30654a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C144 H246 Cl10 Mn36 N4 Ni4 O114, 2(C2 H3 N), 12.30(H2 O)'
_chemical_formula_sum            'C148 H276.6 Cl10 Mn36 N6 Ni4 O126.3'
_chemical_formula_weight         6728.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 103.689(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.4626(13)
_cell_length_b                   14.0486(4)
_cell_length_c                   50.1602(11)
_cell_measurement_reflns_used    16413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7662
_cell_measurement_theta_min      2.8910
_cell_volume                     32495.9(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1561
_refine_ls_number_reflns         28529
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0725
_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)+(0.0793P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                11651
_reflns_number_total             28529
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2cc30654a.txt
_cod_data_source_block           MC102
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C148 H276.60 Cl10 Mn36 N6 Ni4 O126.30'
_cod_database_code               7107735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2290(2) 0.1605(9) 0.9069(2) 0.082(4) Uani 1 1 d U
H1 H 0.2195 0.1898 0.9189 0.098 Uiso 1 1 calc R
C2 C 0.2577(2) 0.1431(10) 0.9156(2) 0.101(4) Uani 1 1 d U
H2 H 0.2681 0.1630 0.9328 0.121 Uiso 1 1 calc R
C3 C 0.2709(2) 0.0956(10) 0.8982(3) 0.094(4) Uani 1 1 d U
H3 H 0.2907 0.0824 0.9038 0.113 Uiso 1 1 calc R
C4 C 0.2559(2) 0.0672(9) 0.8730(2) 0.083(4) Uani 1 1 d U
H4 H 0.2646 0.0354 0.8607 0.100 Uiso 1 1 calc R
C5 C 0.2274(2) 0.0889(8) 0.86708(19) 0.071(3) Uani 1 1 d U
H5 H 0.2161 0.0670 0.8504 0.085 Uiso 1 1 calc R
C6 C 0.02507(18) 0.4943(6) 0.70758(15) 0.048(2) Uani 1 1 d .
H6 H 0.0447 0.4970 0.7077 0.058 Uiso 1 1 calc R
C7 C 0.0046(2) 0.5067(7) 0.68286(16) 0.057(3) Uani 1 1 d .
H7 H 0.0106 0.5164 0.6667 0.068 Uiso 1 1 calc R
C8 C -0.0237(2) 0.5044(6) 0.68252(18) 0.054(3) Uani 1 1 d .
H8 H -0.0378 0.5109 0.6662 0.064 Uiso 1 1 calc R
C9 C -0.03125(19) 0.4921(6) 0.70716(17) 0.052(2) Uani 1 1 d .
H9 H -0.0507 0.4922 0.7079 0.062 Uiso 1 1 calc R
C10 C -0.01020(18) 0.4798(6) 0.73030(15) 0.040(2) Uani 1 1 d .
H10 H -0.0157 0.4715 0.7467 0.048 Uiso 1 1 calc R
C11 C 0.1359(2) -0.0342(7) 1.04303(17) 0.065(3) Uani 1 1 d U
H11A H 0.1373 -0.0464 1.0244 0.078 Uiso 1 1 calc R
H11B H 0.1199 -0.0716 1.0463 0.078 Uiso 1 1 calc R
C12 C 0.1630(2) -0.0662(8) 1.06204(17) 0.076(3) Uani 1 1 d .
H12A H 0.1789 -0.0276 1.0592 0.091 Uiso 1 1 calc R
H12B H 0.1668 -0.1316 1.0577 0.091 Uiso 1 1 calc R
C13 C 0.1620(2) -0.0601(7) 1.09257(17) 0.069(3) Uani 1 1 d .
H13A H 0.1457 -0.0973 1.0954 0.082 Uiso 1 1 calc R
H13B H 0.1796 -0.0876 1.1038 0.082 Uiso 1 1 calc R
C14 C 0.1317(2) 0.3503(9) 1.00034(19) 0.086(4) Uani 1 1 d U
H14A H 0.1216 0.3360 0.9816 0.103 Uiso 1 1 calc R
H14B H 0.1513 0.3261 1.0030 0.103 Uiso 1 1 calc R
C15 C 0.1332(3) 0.4570(10) 1.0038(2) 0.116(5) Uani 1 1 d DU
H15A H 0.1423 0.4833 0.9900 0.139 Uiso 1 1 calc R
H15B H 0.1135 0.4815 1.0000 0.139 Uiso 1 1 calc R
C16 C 0.1489(3) 0.4922(8) 1.03079(19) 0.112(5) Uani 1 1 d DU
H16A H 0.1691 0.4741 1.0335 0.134 Uiso 1 1 calc R
H16B H 0.1481 0.5611 1.0305 0.134 Uiso 1 1 calc R
C17 C 0.07515(17) -0.0193(9) 0.97564(19) 0.059(3) Uani 1 1 d .
C18 C 0.0702(2) -0.1276(9) 0.9737(2) 0.102(4) Uani 1 1 d .
H18A H 0.0886 -0.1594 0.9765 0.153 Uiso 1 1 calc R
H18B H 0.0586 -0.1433 0.9558 0.153 Uiso 1 1 calc R
H18C H 0.0605 -0.1475 0.9875 0.153 Uiso 1 1 calc R
C19 C 0.1528(2) 0.1404(7) 0.98283(17) 0.060(3) Uani 1 1 d U
C20 C 0.17616(18) 0.1255(8) 1.01013(16) 0.080(4) Uani 1 1 d .
H20A H 0.1736 0.1722 1.0233 0.120 Uiso 1 1 calc R
H20B H 0.1951 0.1322 1.0067 0.120 Uiso 1 1 calc R
H20C H 0.1742 0.0630 1.0172 0.120 Uiso 1 1 calc R
C21 C 0.1245(2) -0.0160(7) 0.92731(17) 0.064(3) Uani 1 1 d .
H21A H 0.1083 -0.0604 0.9242 0.077 Uiso 1 1 calc R
H21B H 0.1357 -0.0239 0.9460 0.077 Uiso 1 1 calc R
C22 C 0.1432(2) -0.0356(7) 0.90738(18) 0.067(3) Uani 1 1 d .
H22A H 0.1315 -0.0272 0.8888 0.080 Uiso 1 1 calc R
H22B H 0.1494 -0.1016 0.9093 0.080 Uiso 1 1 calc R
C23 C 0.1697(2) 0.0273(8) 0.91130(18) 0.067(3) Uani 1 1 d .
H23A H 0.1802 0.0253 0.9304 0.081 Uiso 1 1 calc R
H23B H 0.1824 0.0029 0.9003 0.081 Uiso 1 1 calc R
C24 C 0.1720(2) 0.3489(9) 0.9056(2) 0.064(3) Uani 1 1 d U
C25 C 0.1818(2) 0.4481(8) 0.91086(19) 0.079(3) Uani 1 1 d .
H25A H 0.2026 0.4498 0.9163 0.119 Uiso 1 1 calc R
H25B H 0.1740 0.4742 0.9252 0.119 Uiso 1 1 calc R
H25C H 0.1753 0.4850 0.8945 0.119 Uiso 1 1 calc R
C26 C 0.10636(17) 0.2272(6) 0.85668(15) 0.038(2) Uani 1 1 d .
C27 C 0.07717(16) 0.2212(6) 0.83626(15) 0.049(2) Uani 1 1 d .
H27A H 0.0797 0.2313 0.8180 0.074 Uiso 1 1 calc R
H27B H 0.0645 0.2690 0.8405 0.074 Uiso 1 1 calc R
H27C H 0.0689 0.1594 0.8373 0.074 Uiso 1 1 calc R
C28 C 0.15046(19) 0.0249(8) 0.82586(19) 0.057(3) Uani 1 1 d .
C29 C 0.1436(3) -0.0771(8) 0.8176(2) 0.104(4) Uani 1 1 d .
H29A H 0.1385 -0.0818 0.7980 0.157 Uiso 1 1 calc R
H29B H 0.1276 -0.0984 0.8248 0.157 Uiso 1 1 calc R
H29C H 0.1603 -0.1161 0.8249 0.157 Uiso 1 1 calc R
C30 C 0.20228(19) 0.2942(8) 0.83225(19) 0.068(3) Uani 1 1 d U
H30A H 0.2106 0.2818 0.8167 0.081 Uiso 1 1 calc R
H30B H 0.2177 0.2876 0.8488 0.081 Uiso 1 1 calc R
C31 C 0.19157(18) 0.3956(7) 0.83043(17) 0.060(3) Uani 1 1 d U
H31A H 0.1834 0.4086 0.8461 0.072 Uiso 1 1 calc R
H31B H 0.2080 0.4380 0.8316 0.072 Uiso 1 1 calc R
C32 C 0.16916(17) 0.4175(7) 0.80471(16) 0.056(3) Uani 1 1 d U
H32A H 0.1637 0.4840 0.8046 0.067 Uiso 1 1 calc R
H32B H 0.1771 0.4061 0.7889 0.067 Uiso 1 1 calc R
C33 C 0.1537(2) 0.2623(8) 0.74850(18) 0.061(3) Uani 1 1 d U
C34 C 0.1685(2) 0.2469(8) 0.72486(16) 0.078(3) Uani 1 1 d .
H34A H 0.1844 0.2034 0.7305 0.117 Uiso 1 1 calc R
H34B H 0.1756 0.3067 0.7199 0.117 Uiso 1 1 calc R
H34C H 0.1548 0.2211 0.7094 0.117 Uiso 1 1 calc R
C35 C 0.09187(17) 0.1670(6) 0.76686(15) 0.045(2) Uani 1 1 d .
H35A H 0.0913 0.1093 0.7773 0.054 Uiso 1 1 calc R
H35B H 0.1023 0.1531 0.7528 0.054 Uiso 1 1 calc R
C36 C 0.06172(17) 0.1968(6) 0.75352(15) 0.044(2) Uani 1 1 d .
H36A H 0.0514 0.2087 0.7677 0.052 Uiso 1 1 calc R
H36B H 0.0521 0.1445 0.7424 0.052 Uiso 1 1 calc R
C37 C 0.05970(18) 0.2843(6) 0.73573(15) 0.044(2) Uani 1 1 d .
H37A H 0.0694 0.2716 0.7211 0.053 Uiso 1 1 calc R
H37B H 0.0394 0.2969 0.7273 0.053 Uiso 1 1 calc R
C38 C 0.1002(2) 0.5693(7) 0.75797(16) 0.044(2) Uani 1 1 d U
C39 C 0.1125(2) 0.6576(8) 0.7511(2) 0.096(4) Uani 1 1 d U
H39A H 0.1097 0.6619 0.7315 0.144 Uiso 1 1 calc R
H39B H 0.1328 0.6593 0.7596 0.144 Uiso 1 1 calc R
H39C H 0.1030 0.7102 0.7575 0.144 Uiso 1 1 calc R
C40 C 0.08563(17) 0.4563(6) 0.82790(15) 0.039(2) Uani 1 1 d .
C41 C 0.11514(16) 0.4610(7) 0.84646(15) 0.056(3) Uani 1 1 d .
H41A H 0.1266 0.5070 0.8396 0.084 Uiso 1 1 calc R
H41B H 0.1242 0.3996 0.8473 0.084 Uiso 1 1 calc R
H41C H 0.1136 0.4793 0.8645 0.084 Uiso 1 1 calc R
C42 C 0.00962(17) 0.3469(7) 0.79667(15) 0.040(2) Uani 1 1 d .
C43 C -0.00449(18) 0.2530(7) 0.79858(16) 0.055(3) Uani 1 1 d .
H43A H -0.0083 0.2462 0.8164 0.082 Uiso 1 1 calc R
H43B H 0.0082 0.2028 0.7956 0.082 Uiso 1 1 calc R
H43C H -0.0224 0.2496 0.7849 0.082 Uiso 1 1 calc R
C44 C 0.02145(18) 0.6494(6) 0.77238(15) 0.045(2) Uani 1 1 d .
H44A H 0.0010 0.6641 0.7697 0.053 Uiso 1 1 calc R
H44B H 0.0257 0.6466 0.7544 0.053 Uiso 1 1 calc R
C45 C 0.0387(2) 0.7284(6) 0.78830(15) 0.054(3) Uani 1 1 d U
H45A H 0.0359 0.7857 0.7772 0.065 Uiso 1 1 calc R
H45B H 0.0591 0.7121 0.7922 0.065 Uiso 1 1 calc R
C46 C 0.0301(2) 0.7483(6) 0.81529(17) 0.058(3) Uani 1 1 d U
H46A H 0.0416 0.8006 0.8248 0.070 Uiso 1 1 calc R
H46B H 0.0098 0.7660 0.8117 0.070 Uiso 1 1 calc R
C47 C -0.0353(2) 0.6351(7) 0.82554(17) 0.049(2) Uani 1 1 d U
C48 C -0.06826(18) 0.6313(7) 0.81828(16) 0.057(3) Uani 1 1 d U
H48A H -0.0749 0.5950 0.8018 0.085 Uiso 1 1 calc R
H48B H -0.0759 0.6947 0.8155 0.085 Uiso 1 1 calc R
H48C H -0.0748 0.6016 0.8330 0.085 Uiso 1 1 calc R
C49 C 0.0175(2) 0.5765(9) 0.91764(17) 0.071(3) Uani 1 1 d .
C50 C 0.0068(2) 0.5817(9) 0.94411(19) 0.102(4) Uani 1 1 d U
H50A H 0.0117 0.5237 0.9543 0.153 Uiso 1 1 calc R
H50B H -0.0138 0.5901 0.9396 0.153 Uiso 1 1 calc R
H50C H 0.0159 0.6345 0.9550 0.153 Uiso 1 1 calc R
C51 C 0.0859(2) 0.6393(7) 0.91140(16) 0.061(3) Uani 1 1 d .
H51A H 0.0747 0.6396 0.9253 0.073 Uiso 1 1 calc R
H51B H 0.0918 0.7043 0.9091 0.073 Uiso 1 1 calc R
C52 C 0.1120(2) 0.5806(8) 0.92119(18) 0.071(3) Uani 1 1 d U
H52A H 0.1241 0.6102 0.9374 0.085 Uiso 1 1 calc R
H52B H 0.1230 0.5793 0.9072 0.085 Uiso 1 1 calc R
C53 C 0.1054(2) 0.4773(8) 0.92824(16) 0.070(3) Uani 1 1 d U
H53A H 0.1235 0.4442 0.9356 0.084 Uiso 1 1 calc R
H53B H 0.0944 0.4780 0.9422 0.084 Uiso 1 1 calc R
C54 C 0.0140(2) 0.3205(7) 0.87821(16) 0.056(3) Uani 1 1 d .
H54A H 0.0021 0.3425 0.8608 0.067 Uiso 1 1 calc R
H54B H 0.0072 0.3514 0.8928 0.067 Uiso 1 1 calc R
C55 C 0.0105(2) 0.2157(7) 0.88030(15) 0.057(3) Uani 1 1 d .
H55A H 0.0172 0.1847 0.8656 0.069 Uiso 1 1 calc R
H55B H -0.0099 0.2009 0.8779 0.069 Uiso 1 1 calc R
C56 C 0.0273(2) 0.1766(7) 0.90774(15) 0.059(3) Uani 1 1 d .
H56A H 0.0227 0.2137 0.9224 0.071 Uiso 1 1 calc R
H56B H 0.0214 0.1114 0.9097 0.071 Uiso 1 1 calc R
C57 C 0.0602(2) 0.2958(8) 0.96493(17) 0.062(3) Uani 1 1 d .
C58 C 0.0441(2) 0.3430(8) 0.98436(18) 0.090(3) Uani 1 1 d U
H58A H 0.0568 0.3483 1.0023 0.135 Uiso 1 1 calc R
H58B H 0.0275 0.3051 0.9854 0.135 Uiso 1 1 calc R
H58C H 0.0378 0.4053 0.9776 0.135 Uiso 1 1 calc R
C59 C 0.0204(3) 0.8521(8) 0.88172(17) 0.064(3) Uani 1 1 d U
C60 C 0.0349(2) 0.9462(7) 0.88906(18) 0.083(4) Uani 1 1 d .
H60A H 0.0402 0.9530 0.9087 0.124 Uiso 1 1 calc R
H60B H 0.0219 0.9964 0.8812 0.124 Uiso 1 1 calc R
H60C H 0.0520 0.9494 0.8820 0.124 Uiso 1 1 calc R
C61 C 0.1180(2) 0.0511(7) 1.17619(19) 0.068(3) Uani 1 1 d .
H61A H 0.1347 0.0457 1.1916 0.081 Uiso 1 1 calc R
H61B H 0.1117 -0.0128 1.1703 0.081 Uiso 1 1 calc R
C62 C 0.09447(19) 0.1008(8) 1.18525(17) 0.071(3) Uani 1 1 d .
H62A H 0.1016 0.1629 1.1922 0.085 Uiso 1 1 calc R
H62B H 0.0902 0.0653 1.2004 0.085 Uiso 1 1 calc R
C63 C -0.06670(18) 0.8855(6) 0.83609(16) 0.052(2) Uani 1 1 d U
H63A H -0.0521 0.8601 0.8274 0.062 Uiso 1 1 calc R
H63B H -0.0599 0.9469 0.8439 0.062 Uiso 1 1 calc R
C64 C -0.0459(3) 0.4966(8) 0.8823(2) 0.085(4) Uani 1 1 d DU
H64A H -0.0338 0.4797 0.9001 0.103 Uiso 1 1 calc R
H64B H -0.0334 0.5005 0.8696 0.103 Uiso 1 1 calc R
C65 C -0.0664(3) 0.4204(9) 0.8735(3) 0.114(5) Uani 1 1 d DU
H65A H -0.0557 0.3624 0.8723 0.137 Uiso 1 1 calc R
H65B H -0.0778 0.4350 0.8552 0.137 Uiso 1 1 calc R
C66 C 0.0867(3) 0.5973(8) 1.1083(2) 0.106(4) Uani 1 1 d U
H66A H 0.0755 0.6116 1.0899 0.128 Uiso 1 1 calc R
H66B H 0.0986 0.6525 1.1150 0.128 Uiso 1 1 calc R
C67 C 0.0085(2) 0.1639(9) 1.05713(19) 0.090(3) Uani 1 1 d U
H67A H -0.0093 0.1883 1.0608 0.109 Uiso 1 1 calc R
H67B H 0.0104 0.0980 1.0630 0.109 Uiso 1 1 calc R
C68 C 0.0060(2) 0.1677(10) 1.0266(2) 0.104(4) Uani 1 1 d U
H68A H 0.0050 0.2335 1.0206 0.125 Uiso 1 1 calc R
H68B H -0.0117 0.1363 1.0171 0.125 Uiso 1 1 calc R
C69 C 0.0325(2) 0.1182(9) 1.0187(2) 0.093(4) Uani 1 1 d U
H69A H 0.0339 0.0531 1.0254 0.112 Uiso 1 1 calc R
H69B H 0.0292 0.1162 0.9989 0.112 Uiso 1 1 calc R
C70 C 0.2004(3) 0.4432(9) 1.1434(2) 0.104(4) Uani 1 1 d DU
H70A H 0.1939 0.4677 1.1590 0.124 Uiso 1 1 calc R
H70B H 0.2112 0.4936 1.1371 0.124 Uiso 1 1 calc R
C71 C 0.2199(3) 0.3649(10) 1.1527(3) 0.116(5) Uani 1 1 d DU
H71A H 0.2347 0.3879 1.1681 0.140 Uiso 1 1 calc R
H71B H 0.2295 0.3509 1.1381 0.140 Uiso 1 1 calc R
C72 C 0.2094(2) 0.2727(9) 1.1612(2) 0.093(4) Uani 1 1 d U
H72A H 0.2252 0.2274 1.1641 0.112 Uiso 1 1 calc R
H72B H 0.2045 0.2820 1.1788 0.112 Uiso 1 1 calc R
C73 C 0.9294(2) 0.3883(8) 0.7981(2) 0.092(4) Uani 1 1 d .
H73A H 0.9109 0.3954 0.8027 0.139 Uiso 1 1 calc R
H73B H 0.9430 0.4322 0.8088 0.139 Uiso 1 1 calc R
H73C H 0.9363 0.3244 0.8021 0.139 Uiso 1 1 calc R
C74 C 0.9261(2) 0.4080(8) 0.7687(3) 0.080(3) Uani 1 1 d .
N1 N 0.21403(16) 0.1380(6) 0.88259(15) 0.066(2) Uani 1 1 d U
N2 N 0.01745(14) 0.4790(5) 0.73087(11) 0.0415(18) Uani 1 1 d .
N3 N 0.9225(2) 0.4203(7) 0.7458(2) 0.097(3) Uani 1 1 d .
O1 O 0.12965(12) 0.0646(4) 1.04562(10) 0.0532(16) Uani 1 1 d U
O2 O 0.15920(11) 0.0360(5) 1.10124(10) 0.0506(16) Uani 1 1 d .
O3 O 0.11775(12) 0.3005(4) 1.01853(10) 0.0578(16) Uani 1 1 d U
O4 O 0.13888(15) 0.4602(5) 1.05362(11) 0.073(2) Uani 1 1 d .
O5 O 0.08133(12) 0.0216(5) 0.99865(11) 0.0630(19) Uani 1 1 d .
O6 O 0.07481(12) 0.0233(4) 0.95280(10) 0.0565(17) Uani 1 1 d .
O7 O 0.12661(13) 0.1282(5) 0.98338(10) 0.0562(18) Uani 1 1 d U
O8 O 0.16240(12) 0.1605(4) 0.96214(10) 0.0589(18) Uani 1 1 d U
O9 O 0.11387(13) 0.0795(4) 0.92316(10) 0.0564(17) Uani 1 1 d .
O10 O 0.16243(12) 0.1233(5) 0.90371(10) 0.0597(18) Uani 1 1 d .
O11 O 0.15750(14) 0.3117(5) 0.92155(11) 0.0675(19) Uani 1 1 d U
O12 O 0.17859(12) 0.3069(5) 0.88544(12) 0.0625(18) Uani 1 1 d .
O13 O 0.10680(12) 0.2394(4) 0.88167(10) 0.0564(17) Uani 1 1 d .
O14 O 0.12874(11) 0.2120(4) 0.84813(9) 0.0445(15) Uani 1 1 d .
O15 O 0.16255(13) 0.0458(5) 0.85064(11) 0.0629(18) Uani 1 1 d .
O16 O 0.14269(12) 0.0880(5) 0.80629(10) 0.0560(17) Uani 1 1 d .
O17 O 0.18116(13) 0.2248(5) 0.83268(10) 0.0577(17) Uani 1 1 d .
O18 O 0.14376(10) 0.3582(4) 0.80295(9) 0.0462(15) Uani 1 1 d U
O19 O 0.16362(11) 0.2148(5) 0.77049(11) 0.0543(17) Uani 1 1 d U
O20 O 0.13381(13) 0.3214(5) 0.74408(10) 0.0543(17) Uani 1 1 d .
O21 O 0.10692(11) 0.2399(4) 0.78470(10) 0.0427(14) Uani 1 1 d .
O22 O 0.07224(10) 0.3676(4) 0.75034(9) 0.0379(14) Uani 1 1 d .
O23 O 0.11707(12) 0.4983(5) 0.76421(10) 0.0526(16) Uani 1 1 d .
O24 O 0.07346(13) 0.5680(4) 0.75693(10) 0.0477(15) Uani 1 1 d .
O25 O 0.08327(10) 0.4395(4) 0.80216(9) 0.0425(15) Uani 1 1 d .
O26 O 0.06483(12) 0.4753(4) 0.83761(9) 0.0481(16) Uani 1 1 d .
O27 O 0.02501(11) 0.3529(4) 0.77887(10) 0.0439(15) Uani 1 1 d .
O28 O 0.00579(11) 0.4119(4) 0.81278(10) 0.0455(15) Uani 1 1 d U
O29 O 0.02667(10) 0.5587(4) 0.78480(9) 0.0397(14) Uani 1 1 d .
O30 O 0.03514(11) 0.6643(4) 0.83205(10) 0.0480(15) Uani 1 1 d .
O31 O -0.02288(11) 0.5928(4) 0.81027(9) 0.0443(15) Uani 1 1 d U
O32 O -0.02228(12) 0.6800(4) 0.84769(10) 0.0480(15) Uani 1 1 d .
O33 O 0.00939(13) 0.6464(4) 0.90068(10) 0.0633(19) Uani 1 1 d .
O34 O 0.03262(13) 0.5102(5) 0.91516(10) 0.0590(18) Uani 1 1 d .
O35 O 0.06746(12) 0.6068(4) 0.88583(9) 0.0568(17) Uani 1 1 d .
O36 O 0.08924(12) 0.4266(4) 0.90449(9) 0.0551(17) Uani 1 1 d U
O37 O 0.04405(13) 0.3483(4) 0.88012(9) 0.0489(16) Uani 1 1 d U
O38 O 0.05763(15) 0.1794(4) 0.91015(10) 0.0611(18) Uani 1 1 d U
O39 O 0.05930(13) 0.3404(5) 0.94351(11) 0.0619(18) Uani 1 1 d U
O40 O 0.07190(13) 0.2128(5) 0.97112(10) 0.0599(18) Uani 1 1 d .
O41 O 0.03485(14) 0.7860(5) 0.87489(11) 0.0658(19) Uani 1 1 d .
O42 O -0.00622(16) 0.8456(5) 0.88241(11) 0.070(2) Uani 1 1 d U
O43 O 0.12649(11) 0.0980(4) 1.15458(9) 0.0485(15) Uani 1 1 d .
O44 O -0.06970(11) 0.8237(4) 0.85731(9) 0.0472(15) Uani 1 1 d U
O45 O -0.05747(14) 0.5872(5) 0.88444(10) 0.0666(19) Uani 1 1 d U
O46 O 0.10492(15) 0.5186(5) 1.10714(11) 0.075(2) Uani 1 1 d U
O47 O 0.03189(13) 0.2157(5) 1.07287(10) 0.070(2) Uani 1 1 d .
O48 O 0.05895(13) 0.1656(5) 1.02977(10) 0.0623(18) Uani 1 1 d U
O49 O 0.17585(17) 0.4230(5) 1.12243(12) 0.086(2) Uani 1 1 d U
O50 O 0.18567(13) 0.2323(5) 1.14343(11) 0.0638(19) Uani 1 1 d U
O51 O 0.10775(12) 0.2515(4) 0.93482(10) 0.0596(18) Uani 1 1 d .
O52 O 0.02025(11) 0.5300(4) 0.85799(9) 0.0467(15) Uani 1 1 d .
O53 O 0.08110(12) 0.2653(4) 1.10236(9) 0.0509(16) Uani 1 1 d .
O54 O 0.10731(12) 0.2160(4) 1.05906(9) 0.0499(16) Uani 1 1 d .
O55 O 0.12752(13) 0.3719(4) 1.09352(10) 0.0591(17) Uani 1 1 d .
O56 O 0.13641(12) 0.1882(4) 1.11370(9) 0.0507(16) Uani 1 1 d .
O57 O 0.16306(11) 0.6663(3) 1.09464(9) 0.0369(13) Uani 1 1 d U
Mn1 Mn 0.09954(3) 0.15584(11) 1.01576(2) 0.0570(4) Uani 1 1 d U
Mn2 Mn 0.09147(3) 0.14126(11) 0.94636(2) 0.0570(4) Uani 1 1 d .
Mn3 Mn 0.07523(3) 0.29790(11) 0.90800(2) 0.0563(4) Uani 1 1 d .
Mn4 Mn 0.05488(3) 0.48197(10) 0.88195(2) 0.0517(4) Uani 1 1 d .
Mn5 Mn 0.02399(3) 0.65814(10) 0.86696(2) 0.0530(4) Uani 1 1 d .
Mn6 Mn -0.03773(3) 0.73180(11) 0.88457(2) 0.0579(4) Uani 1 1 d .
Mn7 Mn 0.06887(3) 0.21376(11) 1.06568(2) 0.0554(4) Uani 1 1 d .
Mn8 Mn 0.14561(4) 0.51256(12) 1.09449(3) 0.0886(6) Uani 1 1 d .
Mn9 Mn 0.09202(3) 0.39522(11) 1.10465(2) 0.0605(4) Uani 1 1 d .
Mn10 Mn 0.12311(3) 0.33795(11) 1.05521(2) 0.0622(4) Uani 1 1 d .
Mn11 Mn 0.15739(3) 0.30506(11) 1.11883(2) 0.0594(4) Uani 1 1 d .
Mn12 Mn 0.13316(3) 0.12300(10) 1.07935(2) 0.0483(4) Uani 1 1 d .
Mn13 Mn 0.10301(3) 0.18075(10) 1.12910(2) 0.0458(4) Uani 1 1 d .
Mn14 Mn 0.16601(3) 0.09527(11) 1.14166(2) 0.0562(4) Uani 1 1 d .
Mn15 Mn 0.13750(3) 0.19098(11) 0.92029(2) 0.0593(4) Uani 1 1 d .
Mn16 Mn 0.14591(3) 0.22332(11) 0.80652(2) 0.0486(4) Uani 1 1 d .
Mn17 Mn 0.10924(3) 0.36861(10) 0.77296(2) 0.0419(3) Uani 1 1 d .
Mn18 Mn 0.02147(3) 0.53880(10) 0.82003(2) 0.0435(4) Uani 1 1 d .
Ni1 Ni 0.17122(2) 0.17569(10) 0.86870(2) 0.0573(4) Uani 1 1 d .
Ni2 Ni 0.04837(2) 0.46072(8) 0.767923(18) 0.0395(3) Uani 1 1 d .
Cl1 Cl 0.12634(5) 0.34348(18) 1.15430(4) 0.0618(7) Uani 1 1 d .
Cl2 Cl 0.08591(5) 0.04653(18) 1.09015(4) 0.0553(6) Uani 1 1 d .
Cl3 Cl 0.17361(5) 0.25244(19) 1.07331(4) 0.0672(7) Uani 1 1 d .
Cl4 Cl 0.06903(6) 0.4007(2) 1.05212(4) 0.0798(9) Uani 1 1 d .
Cl5 Cl 0.19759(6) 0.0002(3) 1.17367(5) 0.0957(11) Uani 1 1 d .
O58A O 0.2032(3) 0.3698(12) 0.9827(3) 0.120(5) Uani 0.52 1 d PU
O58B O 0.2318(4) 0.3050(17) 0.9694(4) 0.171(8) Uani 0.48 1 d PU
O59 O 0.1793(3) 0.5250(12) 0.7391(3) 0.140(5) Uani 0.60 1 d PU
O60 O 0.2446(14) 0.741(6) 0.7601(13) 0.16(3) Uani 0.15 1 d PU
O61 O 0.9309(3) 0.1680(12) 0.8409(3) 0.194(7) Uani 0.70 1 d PU
O62 O 0.9692(4) 0.0204(15) 0.8896(4) 0.152(7) Uani 0.50 1 d P
O63 O 0.9090(5) 0.3453(17) 0.9641(5) 0.195(9) Uani 0.50 1 d PU
O64 O 0.9671(5) 0.2080(18) 0.9409(5) 0.142(8) Uani 0.40 1 d PU
O65 O 0.7717(5) 0.543(2) 0.9186(5) 0.229(11) Uani 0.50 1 d PU
O66 O 0.1400(6) 0.778(2) 0.6877(6) 0.131(10) Uani 0.30 1 d PU
O67 O 0.1697(5) 0.9118(19) 0.7515(5) 0.164(9) Uani 0.40 1 d PU
O68 O 0.9104(4) 0.4132(18) 0.6535(4) 0.191(9) Uani 0.50 1 d PU
O69 O 0.1062(3) 0.7324(11) 0.8502(3) 0.140(5) Uani 0.60 1 d PU
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'
Ni Ni 0.3393 1.1124 '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
N1 C1 C2 123.0(10) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 117.7(11) . .
C1 C2 H2 121.1 . .
C3 C2 H2 121.1 . .
C4 C3 C2 121.4(11) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 114.4(11) . .
C5 C4 H4 122.8 . .
C3 C4 H4 122.8 . .
N1 C5 C4 126.2(10) . .
N1 C5 H5 116.9 . .
C4 C5 H5 116.9 . .
N2 C6 C7 122.0(8) . .
N2 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C8 C7 C6 119.5(8) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 117.7(8) . .
C7 C8 H8 121.1 . .
C9 C8 H8 121.1 . .
C10 C9 C8 119.4(8) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N2 C10 C9 123.7(8) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
O1 C11 C12 113.8(8) . .
O1 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
O1 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C11 C12 C13 113.4(8) . .
C11 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
O2 C13 C12 112.3(8) . .
O2 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
O2 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
O3 C14 C15 115.4(9) . .
O3 C14 H14A 108.4 . .
C15 C14 H14A 108.4 . .
O3 C14 H14B 108.4 . .
C15 C14 H14B 108.4 . .
H14A C14 H14B 107.5 . .
C16 C15 C14 116.0(10) . .
C16 C15 H15A 108.3 . .
C14 C15 H15A 108.3 . .
C16 C15 H15B 108.3 . .
C14 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
O4 C16 C15 116.6(10) . .
O4 C16 H16A 108.2 . .
C15 C16 H16A 108.2 . .
O4 C16 H16B 108.2 . .
C15 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
O5 C17 O6 123.6(11) . .
O5 C17 C18 120.5(9) . .
O6 C17 C18 115.6(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 O8 126.9(8) . .
O7 C19 C20 117.6(8) . .
O8 C19 C20 115.5(9) . .
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 . .
O9 C21 C22 108.4(7) . .
O9 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O9 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C21 C22 C23 114.1(8) . .
C21 C22 H22A 108.7 . .
C23 C22 H22A 108.7 . .
C21 C22 H22B 108.7 . .
C23 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
O10 C23 C22 112.2(8) . .
O10 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
O10 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
O12 C24 O11 125.1(11) . .
O12 C24 C25 117.0(10) . .
O11 C24 C25 117.8(9) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O14 C26 O13 123.2(7) . .
O14 C26 C27 118.1(7) . .
O13 C26 C27 118.5(7) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O15 C28 O16 123.9(10) . .
O15 C28 C29 120.3(9) . .
O16 C28 C29 115.8(8) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O17 C30 C31 115.2(7) . .
O17 C30 H30A 108.5 . .
C31 C30 H30A 108.5 . .
O17 C30 H30B 108.5 . .
C31 C30 H30B 108.5 . .
H30A C30 H30B 107.5 . .
C32 C31 C30 114.0(8) . .
C32 C31 H31A 108.8 . .
C30 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C30 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
O18 C32 C31 110.2(7) . .
O18 C32 H32A 109.6 . .
C31 C32 H32A 109.6 . .
O18 C32 H32B 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
O20 C33 O19 127.9(8) . .
O20 C33 C34 115.3(9) . .
O19 C33 C34 116.8(9) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O21 C35 C36 111.3(7) . .
O21 C35 H35A 109.4 . .
C36 C35 H35A 109.4 . .
O21 C35 H35B 109.4 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C35 C36 C37 114.5(7) . .
C35 C36 H36A 108.6 . .
C37 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
C37 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
O22 C37 C36 113.7(6) . .
O22 C37 H37A 108.8 . .
C36 C37 H37A 108.8 . .
O22 C37 H37B 108.8 . .
C36 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
O24 C38 O23 124.6(8) . .
O24 C38 C39 117.5(9) . .
O23 C38 C39 117.9(8) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O26 C40 O25 123.3(7) . .
O26 C40 C41 117.9(7) . .
O25 C40 C41 118.7(7) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O28 C42 O27 126.1(8) . .
O28 C42 C43 117.7(7) . .
O27 C42 C43 116.2(8) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O29 C44 C45 114.7(6) . .
O29 C44 H44A 108.6 . .
C45 C44 H44A 108.6 . .
O29 C44 H44B 108.6 . .
C45 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
C44 C45 C46 112.6(7) . .
C44 C45 H45A 109.1 . .
C46 C45 H45A 109.1 . .
C44 C45 H45B 109.1 . .
C46 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
O30 C46 C45 109.1(7) . .
O30 C46 H46A 109.9 . .
C45 C46 H46A 109.9 . .
O30 C46 H46B 109.9 . .
C45 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
O31 C47 O32 124.7(8) . .
O31 C47 C48 116.9(8) . .
O32 C47 C48 118.4(7) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O34 C49 O33 127.7(8) . .
O34 C49 C50 117.1(9) . .
O33 C49 C50 115.1(9) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O35 C51 C52 113.8(7) . .
O35 C51 H51A 108.8 . .
C52 C51 H51A 108.8 . .
O35 C51 H51B 108.8 . .
C52 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
C51 C52 C53 113.7(9) . .
C51 C52 H52A 108.8 . .
C53 C52 H52A 108.8 . .
C51 C52 H52B 108.8 . .
C53 C52 H52B 108.8 . .
H52A C52 H52B 107.7 . .
O36 C53 C52 111.8(7) . .
O36 C53 H53A 109.3 . .
C52 C53 H53A 109.3 . .
O36 C53 H53B 109.3 . .
C52 C53 H53B 109.3 . .
H53A C53 H53B 107.9 . .
O37 C54 C55 112.6(7) . .
O37 C54 H54A 109.1 . .
C55 C54 H54A 109.1 . .
O37 C54 H54B 109.1 . .
C55 C54 H54B 109.1 . .
H54A C54 H54B 107.8 . .
C54 C55 C56 112.2(8) . .
C54 C55 H55A 109.2 . .
C56 C55 H55A 109.2 . .
C54 C55 H55B 109.2 . .
C56 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
O38 C56 C55 111.8(7) . .
O38 C56 H56A 109.2 . .
C55 C56 H56A 109.2 . .
O38 C56 H56B 109.2 . .
C55 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
O39 C57 O40 126.1(8) . .
O39 C57 C58 114.5(9) . .
O40 C57 C58 119.2(8) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O41 C59 O42 124.6(11) . .
O41 C59 C60 118.1(11) . .
O42 C59 C60 117.3(10) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O43 C61 C62 113.0(8) . .
O43 C61 H61A 109.0 . .
C62 C61 H61A 109.0 . .
O43 C61 H61B 109.0 . .
C62 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C61 C62 C63 116.3(8) . 5_567
C61 C62 H62A 108.2 . .
C63 C62 H62A 108.2 5_567 .
C61 C62 H62B 108.2 . .
C63 C62 H62B 108.2 5_567 .
H62A C62 H62B 107.4 . .
O44 C63 C62 112.9(7) . 5_567
O44 C63 H63A 109.0 . .
C62 C63 H63A 109.0 5_567 .
O44 C63 H63B 109.0 . .
C62 C63 H63B 109.0 5_567 .
H63A C63 H63B 107.8 . .
O45 C64 C65 116.8(10) . .
O45 C64 H64A 108.1 . .
C65 C64 H64A 108.1 . .
O45 C64 H64B 108.1 . .
C65 C64 H64B 108.1 . .
H64A C64 H64B 107.3 . .
C64 C65 C66 114.7(11) . 5_567
C64 C65 H65A 108.6 . .
C66 C65 H65A 108.6 5_567 .
C64 C65 H65B 108.6 . .
C66 C65 H65B 108.6 5_567 .
H65A C65 H65B 107.6 . .
O46 C66 C65 112.5(10) . 5_567
O46 C66 H66A 109.1 . .
C65 C66 H66A 109.1 5_567 .
O46 C66 H66B 109.1 . .
C65 C66 H66B 109.1 5_567 .
H66A C66 H66B 107.8 . .
O47 C67 C68 114.5(9) . .
O47 C67 H67A 108.6 . .
C68 C67 H67A 108.6 . .
O47 C67 H67B 108.6 . .
C68 C67 H67B 108.6 . .
H67A C67 H67B 107.6 . .
C67 C68 C69 111.5(9) . .
C67 C68 H68A 109.3 . .
C69 C68 H68A 109.3 . .
C67 C68 H68B 109.3 . .
C69 C68 H68B 109.3 . .
H68A C68 H68B 108.0 . .
O48 C69 C68 112.5(9) . .
O48 C69 H69A 109.1 . .
C68 C69 H69A 109.1 . .
O48 C69 H69B 109.1 . .
C68 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
O49 C70 C71 116.3(11) . .
O49 C70 H70A 108.2 . .
C71 C70 H70A 108.2 . .
O49 C70 H70B 108.2 . .
C71 C70 H70B 108.2 . .
H70A C70 H70B 107.4 . .
C70 C71 C72 121.6(12) . .
C70 C71 H71A 106.9 . .
C72 C71 H71A 106.9 . .
C70 C71 H71B 106.9 . .
C72 C71 H71B 106.9 . .
H71A C71 H71B 106.7 . .
O50 C72 C71 116.6(10) . .
O50 C72 H72A 108.1 . .
C71 C72 H72A 108.1 . .
O50 C72 H72B 108.1 . .
C71 C72 H72B 108.1 . .
H72A C72 H72B 107.3 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N3 C74 C73 176.8(14) . .
C1 N1 C5 117.0(8) . .
C1 N1 Ni1 122.2(7) . .
C5 N1 Ni1 120.8(6) . .
C10 N2 C6 117.6(7) . .
C10 N2 Ni2 120.7(5) . .
C6 N2 Ni2 121.7(6) . .
C11 O1 Mn12 122.4(5) . .
C11 O1 Mn1 127.9(5) . .
Mn12 O1 Mn1 105.4(3) . .
C13 O2 Mn12 121.8(5) . .
C13 O2 Mn14 130.4(5) . .
Mn12 O2 Mn14 103.3(3) . .
C14 O3 Mn10 120.9(6) . .
C14 O3 Mn1 130.2(6) . .
Mn10 O3 Mn1 106.4(3) . .
C16 O4 Mn10 122.5(6) . .
C16 O4 Mn8 131.9(6) . .
Mn10 O4 Mn8 104.2(3) . .
C17 O5 Mn1 138.1(7) . .
C17 O6 Mn2 129.7(7) . .
C19 O7 Mn2 121.8(5) . .
C19 O7 Mn1 134.6(6) . .
Mn2 O7 Mn1 98.2(2) . .
C19 O8 Mn15 127.8(6) . .
C21 O9 Mn15 125.1(6) . .
C21 O9 Mn2 123.4(5) . .
Mn15 O9 Mn2 95.2(3) . .
C23 O10 Mn15 120.3(5) . .
C23 O10 Ni1 119.2(5) . .
Mn15 O10 Ni1 118.9(3) . .
C24 O11 Mn15 131.8(7) . .
C24 O12 Ni1 134.6(7) . .
C26 O13 Mn15 132.4(5) . .
C26 O13 Mn3 137.6(5) . .
Mn15 O13 Mn3 89.48(18) . .
C26 O14 Ni1 131.8(5) . .
C26 O14 Mn16 140.3(5) . .
Ni1 O14 Mn16 87.68(19) . .
C28 O15 Ni1 129.6(7) . .
C28 O16 Mn16 131.5(6) . .
C30 O17 Mn16 121.5(5) . .
C30 O17 Ni1 123.5(5) . .
Mn16 O17 Ni1 104.8(3) . .
C32 O18 Mn16 122.7(5) . .
C32 O18 Mn17 122.6(5) . .
Mn16 O18 Mn17 99.4(3) . .
C33 O19 Mn16 123.6(6) . .
C33 O20 Mn17 126.5(6) . .
C35 O21 Mn17 122.6(4) . .
C35 O21 Mn16 122.5(5) . .
Mn17 O21 Mn16 99.9(3) . .
C37 O22 Mn17 122.6(5) . .
C37 O22 Ni2 122.2(4) . .
Mn17 O22 Ni2 105.7(2) . .
C38 O23 Mn17 130.8(6) . .
C38 O24 Ni2 129.6(6) . .
C40 O25 Ni2 130.9(5) . .
C40 O25 Mn17 140.1(5) . .
Ni2 O25 Mn17 88.81(17) . .
C40 O26 Mn18 133.2(5) . .
C40 O26 Mn4 137.2(5) . .
Mn18 O26 Mn4 89.1(2) . .
C42 O27 Ni2 132.5(6) . .
C42 O28 Mn18 133.0(5) . .
C44 O29 Mn18 120.3(5) . .
C44 O29 Ni2 118.8(4) . .
Mn18 O29 Ni2 119.4(3) . .
C46 O30 Mn18 124.9(5) . .
C46 O30 Mn5 121.4(5) . .
Mn18 O30 Mn5 95.6(2) . .
C47 O31 Mn18 127.6(5) . .
C47 O32 Mn5 122.0(5) . .
C47 O32 Mn6 132.4(5) . .
Mn5 O32 Mn6 99.7(2) . .
C49 O33 Mn5 120.9(6) . .
C49 O33 Mn6 132.9(6) . .
Mn5 O33 Mn6 98.7(2) . .
C49 O34 Mn4 128.5(6) . .
C51 O35 Mn4 120.4(5) . .
C51 O35 Mn5 126.3(5) . .
Mn4 O35 Mn5 91.1(2) . .
C53 O36 Mn4 120.0(5) . .
C53 O36 Mn3 120.6(5) . .
Mn4 O36 Mn3 99.7(3) . .
C54 O37 Mn3 121.5(5) . .
C54 O37 Mn4 120.3(5) . .
Mn3 O37 Mn4 100.0(3) . .
C56 O38 Mn3 118.5(5) . .
C56 O38 Mn2 126.6(5) . .
Mn3 O38 Mn2 90.9(3) . .
C57 O39 Mn3 128.6(6) . .
C57 O40 Mn2 122.7(5) . .
C57 O40 Mn1 128.3(5) . .
Mn2 O40 Mn1 100.2(2) . .
C59 O41 Mn5 128.6(8) . .
C59 O42 Mn6 137.7(7) . .
C61 O43 Mn13 125.5(5) . .
C61 O43 Mn14 131.3(5) . .
Mn13 O43 Mn14 103.1(2) . .
C63 O44 Mn13 122.9(5) . 5_567
C63 O44 Mn6 130.8(5) . .
Mn13 O44 Mn6 105.8(2) 5_567 .
C64 O45 Mn9 122.0(7) . 5_567
C64 O45 Mn6 130.9(7) . .
Mn9 O45 Mn6 106.0(3) 5_567 .
C66 O46 Mn9 123.0(7) . .
C66 O46 Mn8 129.6(7) . .
Mn9 O46 Mn8 104.4(3) . .
C67 O47 Mn7 122.4(5) . .
C67 O47 Mn6 128.1(5) . 5_567
Mn7 O47 Mn6 106.3(3) . 5_567
C69 O48 Mn7 122.9(5) . .
C69 O48 Mn1 127.4(5) . .
Mn7 O48 Mn1 106.8(3) . .
C70 O49 Mn11 122.7(7) . .
C70 O49 Mn8 132.6(7) . .
Mn11 O49 Mn8 103.3(3) . .
C72 O50 Mn11 122.9(7) . .
C72 O50 Mn14 132.8(7) . .
Mn11 O50 Mn14 103.0(3) . .
Mn2 O51 Mn3 100.1(3) . .
Mn2 O51 Mn15 98.3(3) . .
Mn3 O51 Mn15 115.2(3) . .
Mn5 O52 Mn4 99.9(2) . .
Mn5 O52 Mn18 98.9(3) . .
Mn4 O52 Mn18 115.0(3) . .
Mn9 O53 Mn13 117.5(3) . .
Mn9 O53 Mn7 115.8(3) . .
Mn13 O53 Mn7 115.3(3) . .
Mn9 O53 Mn6 102.5(2) . 5_567
Mn13 O53 Mn6 100.7(2) . 5_567
Mn7 O53 Mn6 100.9(2) . 5_567
Mn10 O54 Mn12 116.8(3) . .
Mn10 O54 Mn7 116.4(3) . .
Mn12 O54 Mn7 114.2(3) . .
Mn10 O54 Mn1 102.5(2) . .
Mn12 O54 Mn1 101.1(2) . .
Mn7 O54 Mn1 102.2(2) . .
Mn11 O55 Mn9 117.0(3) . .
Mn11 O55 Mn10 115.2(3) . .
Mn9 O55 Mn10 115.6(3) . .
Mn11 O55 Mn8 101.9(3) . .
Mn9 O55 Mn8 102.1(3) . .
Mn10 O55 Mn8 101.3(2) . .
Mn11 O56 Mn13 116.6(3) . .
Mn11 O56 Mn12 117.4(3) . .
Mn13 O56 Mn12 115.7(3) . .
Mn11 O56 Mn14 101.1(2) . .
Mn13 O56 Mn14 100.2(2) . .
Mn12 O56 Mn14 101.2(2) . .
O5 Mn1 O3 160.7(2) . .
O5 Mn1 O48 83.3(2) . .
O3 Mn1 O48 106.4(2) . .
O5 Mn1 O1 84.1(2) . .
O3 Mn1 O1 108.1(2) . .
O48 Mn1 O1 107.0(2) . .
O5 Mn1 O54 131.3(2) . .
O3 Mn1 O54 67.9(2) . .
O48 Mn1 O54 68.3(2) . .
O1 Mn1 O54 68.75(19) . .
O5 Mn1 O7 79.2(2) . .
O3 Mn1 O7 85.7(2) . .
O48 Mn1 O7 154.1(2) . .
O1 Mn1 O7 90.05(19) . .
O54 Mn1 O7 137.3(2) . .
O5 Mn1 O40 81.1(2) . .
O3 Mn1 O40 82.7(2) . .
O48 Mn1 O40 87.23(19) . .
O1 Mn1 O40 158.1(2) . .
O54 Mn1 O40 133.0(2) . .
O7 Mn1 O40 71.42(18) . .
O51 Mn2 O6 171.7(2) . .
O51 Mn2 O9 82.1(3) . .
O6 Mn2 O9 91.2(3) . .
O51 Mn2 O40 93.6(3) . .
O6 Mn2 O40 93.4(3) . .
O9 Mn2 O40 174.4(3) . .
O51 Mn2 O38 79.5(2) . .
O6 Mn2 O38 95.8(2) . .
O9 Mn2 O38 90.6(2) . .
O40 Mn2 O38 92.0(2) . .
O51 Mn2 O7 92.5(2) . .
O6 Mn2 O7 92.7(2) . .
O9 Mn2 O7 93.2(2) . .
O40 Mn2 O7 83.5(2) . .
O38 Mn2 O7 170.6(3) . .
O51 Mn2 Mn15 41.53(17) . .
O6 Mn2 Mn15 132.83(18) . .
O9 Mn2 Mn15 42.36(19) . .
O40 Mn2 Mn15 132.5(2) . .
O38 Mn2 Mn15 92.88(18) . .
O7 Mn2 Mn15 84.16(17) . .
O51 Mn2 Mn3 40.25(16) . .
O6 Mn2 Mn3 135.96(17) . .
O9 Mn2 Mn3 92.21(17) . .
O40 Mn2 Mn3 86.60(18) . .
O38 Mn2 Mn3 40.24(18) . .
O7 Mn2 Mn3 130.9(2) . .
Mn15 Mn2 Mn3 68.10(5) . .
O38 Mn3 O51 87.3(3) . .
O38 Mn3 O37 95.3(3) . .
O51 Mn3 O37 176.8(3) . .
O38 Mn3 O36 173.7(3) . .
O51 Mn3 O36 98.3(3) . .
O37 Mn3 O36 79.2(2) . .
O38 Mn3 O39 87.2(3) . .
O51 Mn3 O39 84.1(2) . .
O37 Mn3 O39 97.9(2) . .
O36 Mn3 O39 90.7(2) . .
O38 Mn3 O13 94.2(2) . .
O51 Mn3 O13 76.2(2) . .
O37 Mn3 O13 101.69(19) . .
O36 Mn3 O13 89.8(2) . .
O39 Mn3 O13 160.1(2) . .
O38 Mn3 Mn2 48.86(17) . .
O51 Mn3 Mn2 39.6(2) . .
O37 Mn3 Mn2 143.3(2) . .
O36 Mn3 Mn2 136.06(16) . .
O39 Mn3 Mn2 75.82(17) . .
O13 Mn3 Mn2 90.15(14) . .
O38 Mn3 Mn4 134.28(19) . .
O51 Mn3 Mn4 137.4(2) . .
O37 Mn3 Mn4 40.36(19) . .
O36 Mn3 Mn4 39.72(15) . .
O39 Mn3 Mn4 88.92(17) . .
O13 Mn3 Mn4 103.96(15) . .
Mn2 Mn3 Mn4 164.52(6) . .
O35 Mn4 O52 86.5(2) . .
O35 Mn4 O36 96.5(3) . .
O52 Mn4 O36 176.3(2) . .
O35 Mn4 O37 175.7(2) . .
O52 Mn4 O37 97.6(2) . .
O36 Mn4 O37 79.3(3) . .
O35 Mn4 O34 87.2(2) . .
O52 Mn4 O34 85.3(2) . .
O36 Mn4 O34 96.9(2) . .
O37 Mn4 O34 92.4(2) . .
O35 Mn4 O26 90.3(2) . .
O52 Mn4 O26 76.00(19) . .
O36 Mn4 O26 101.9(2) . .
O37 Mn4 O26 91.5(2) . .
O34 Mn4 O26 161.2(2) . .
O35 Mn4 Mn5 49.06(17) . .
O52 Mn4 Mn5 39.30(18) . .
O36 Mn4 Mn5 144.22(19) . .
O37 Mn4 Mn5 134.79(18) . .
O34 Mn4 Mn5 74.82(16) . .
O26 Mn4 Mn5 89.48(14) . .
O35 Mn4 Mn3 136.08(17) . .
O52 Mn4 Mn3 136.74(19) . .
O36 Mn4 Mn3 40.56(19) . .
O37 Mn4 Mn3 39.68(16) . .
O34 Mn4 Mn3 89.35(17) . .
O26 Mn4 Mn3 105.20(14) . .
Mn5 Mn4 Mn3 163.57(6) . .
O35 Mn4 Mn18 86.54(15) . .
O52 Mn4 Mn18 32.59(14) . .
O36 Mn4 Mn18 145.29(16) . .
O37 Mn4 Mn18 97.41(15) . .
O34 Mn4 Mn18 117.79(16) . .
O26 Mn4 Mn18 43.44(13) . .
Mn5 Mn4 Mn18 55.56(4) . .
Mn3 Mn4 Mn18 132.47(6) . .
O52 Mn5 O41 169.2(3) . .
O52 Mn5 O30 81.7(2) . .
O41 Mn5 O30 91.6(3) . .
O52 Mn5 O33 95.4(2) . .
O41 Mn5 O33 91.8(3) . .
O30 Mn5 O33 174.9(3) . .
O52 Mn5 O35 79.1(2) . .
O41 Mn5 O35 92.3(3) . .
O30 Mn5 O35 88.5(2) . .
O33 Mn5 O35 95.1(2) . .
O52 Mn5 O32 90.1(2) . .
O41 Mn5 O32 98.9(3) . .
O30 Mn5 O32 93.1(2) . .
O33 Mn5 O32 82.6(2) . .
O35 Mn5 O32 168.7(2) . .
O52 Mn5 Mn18 41.45(15) . .
O41 Mn5 Mn18 133.34(19) . .
O30 Mn5 Mn18 41.90(17) . .
O33 Mn5 Mn18 134.2(2) . .
O35 Mn5 Mn18 90.83(14) . .
O32 Mn5 Mn18 82.98(15) . .
O52 Mn5 Mn4 40.84(15) . .
O41 Mn5 Mn4 131.8(2) . .
O30 Mn5 Mn4 92.47(17) . .
O33 Mn5 Mn4 88.00(18) . .
O35 Mn5 Mn4 39.84(17) . .
O32 Mn5 Mn4 128.82(17) . .
Mn18 Mn5 Mn4 68.44(4) . .
O44 Mn6 O42 85.4(2) . .
O44 Mn6 O47 108.3(2) . 5_567
O42 Mn6 O47 82.8(2) . 5_567
O44 Mn6 O45 107.7(2) . .
O42 Mn6 O45 160.9(2) . .
O47 Mn6 O45 105.2(2) 5_567 .
O44 Mn6 O32 89.42(18) . .
O42 Mn6 O32 80.7(2) . .
O47 Mn6 O32 154.7(2) 5_567 .
O45 Mn6 O32 85.5(2) . .
O44 Mn6 O53 68.66(18) . 5_567
O42 Mn6 O53 131.5(2) . 5_567
O47 Mn6 O53 68.7(2) 5_567 5_567
O45 Mn6 O53 67.4(2) . 5_567
O32 Mn6 O53 136.2(2) . 5_567
O44 Mn6 O33 156.1(2) . .
O42 Mn6 O33 78.4(2) . .
O47 Mn6 O33 87.12(19) 5_567 .
O45 Mn6 O33 84.7(2) . .
O32 Mn6 O33 70.85(17) . .
O53 Mn6 O33 135.1(2) 5_567 .
O47 Mn7 O48 99.0(3) . .
O47 Mn7 O54 177.9(3) . .
O48 Mn7 O54 82.7(2) . .
O47 Mn7 O53 84.0(2) . .
O48 Mn7 O53 176.9(3) . .
O54 Mn7 O53 94.3(2) . .
O47 Mn7 Cl2 96.8(2) . .
O48 Mn7 Cl2 95.9(2) . .
O54 Mn7 Cl2 84.18(17) . .
O53 Mn7 Cl2 84.43(18) . .
O47 Mn7 Cl4 95.3(2) . .
O48 Mn7 Cl4 97.1(2) . .
O54 Mn7 Cl4 83.21(18) . .
O53 Mn7 Cl4 81.83(18) . .
Cl2 Mn7 Cl4 160.57(10) . .
O47 Mn7 Mn12 147.8(2) . .
O48 Mn7 Mn12 94.08(18) . .
O54 Mn7 Mn12 32.72(15) . .
O53 Mn7 Mn12 83.70(16) . .
Cl2 Mn7 Mn12 52.40(6) . .
Cl4 Mn7 Mn12 112.15(8) . .
O4 Mn8 O55 72.1(2) . .
O4 Mn8 O49 110.4(3) . .
O55 Mn8 O49 71.3(3) . .
O4 Mn8 O46 110.7(3) . .
O55 Mn8 O46 70.4(2) . .
O49 Mn8 O46 109.5(3) . .
O4 Mn8 O57 107.3(2) . .
O55 Mn8 O57 177.5(2) . .
O49 Mn8 O57 111.1(3) . .
O46 Mn8 O57 107.8(2) . .
O4 Mn8 Mn11 91.48(18) . .
O55 Mn8 Mn11 36.29(15) . .
O49 Mn8 Mn11 35.0(2) . .
O46 Mn8 Mn11 90.65(19) . .
O57 Mn8 Mn11 146.11(15) . .
O4 Mn8 Mn10 35.16(18) . .
O55 Mn8 Mn10 36.95(13) . .
O49 Mn8 Mn10 91.56(19) . .
O46 Mn8 Mn10 91.14(19) . .
O57 Mn8 Mn10 142.43(12) . .
Mn11 Mn8 Mn10 61.89(5) . .
O4 Mn8 Mn9 91.8(2) . .
O55 Mn8 Mn9 36.38(15) . .
O49 Mn8 Mn9 91.6(2) . .
O46 Mn8 Mn9 34.03(19) . .
O57 Mn8 Mn9 141.73(14) . .
Mn11 Mn8 Mn9 62.19(5) . .
Mn10 Mn8 Mn9 62.14(5) . .
O46 Mn9 O45 99.1(3) . 5_567
O46 Mn9 O53 176.5(3) . .
O45 Mn9 O53 84.1(3) 5_567 .
O46 Mn9 O55 83.1(3) . .
O45 Mn9 O55 177.8(3) 5_567 .
O53 Mn9 O55 93.7(2) . .
O46 Mn9 Cl4 95.4(2) . .
O45 Mn9 Cl4 96.10(18) 5_567 .
O53 Mn9 Cl4 85.63(16) . .
O55 Mn9 Cl4 84.11(17) . .
O46 Mn9 Cl1 94.1(2) . .
O45 Mn9 Cl1 98.26(17) 5_567 .
O53 Mn9 Cl1 83.94(16) . .
O55 Mn9 Cl1 81.09(16) . .
Cl4 Mn9 Cl1 161.27(9) . .
O46 Mn9 Mn8 41.6(2) . .
O45 Mn9 Mn8 140.6(2) 5_567 .
O53 Mn9 Mn8 135.22(17) . .
O55 Mn9 Mn8 41.53(18) . .
Cl4 Mn9 Mn8 88.97(8) . .
Cl1 Mn9 Mn8 87.53(7) . .
O3 Mn10 O4 100.2(3) . .
O3 Mn10 O54 83.2(2) . .
O4 Mn10 O54 176.6(2) . .
O3 Mn10 O55 177.3(3) . .
O4 Mn10 O55 82.4(2) . .
O54 Mn10 O55 94.2(2) . .
O3 Mn10 Cl3 96.40(18) . .
O4 Mn10 Cl3 95.3(2) . .
O54 Mn10 Cl3 84.43(17) . .
O55 Mn10 Cl3 83.98(18) . .
O3 Mn10 Cl4 97.45(19) . .
O4 Mn10 Cl4 94.7(2) . .
O54 Mn10 Cl4 84.63(18) . .
O55 Mn10 Cl4 81.60(19) . .
Cl3 Mn10 Cl4 161.18(9) . .
O3 Mn10 Mn8 140.9(2) . .
O4 Mn10 Mn8 40.65(16) . .
O54 Mn10 Mn8 135.91(15) . .
O55 Mn10 Mn8 41.71(18) . .
Cl3 Mn10 Mn8 89.63(8) . .
Cl4 Mn10 Mn8 87.63(8) . .
O49 Mn11 O50 99.9(3) . .
O49 Mn11 O56 176.4(3) . .
O50 Mn11 O56 83.7(3) . .
O49 Mn11 O55 83.4(3) . .
O50 Mn11 O55 176.7(3) . .
O56 Mn11 O55 93.0(3) . .
O49 Mn11 Cl1 94.5(2) . .
O50 Mn11 Cl1 95.42(17) . .
O56 Mn11 Cl1 84.79(16) . .
O55 Mn11 Cl1 84.37(17) . .
O49 Mn11 Cl3 96.0(2) . .
O50 Mn11 Cl3 95.97(18) . .
O56 Mn11 Cl3 83.90(16) . .
O55 Mn11 Cl3 83.52(16) . .
Cl1 Mn11 Cl3 162.96(10) . .
O49 Mn11 Mn14 141.1(2) . .
O50 Mn11 Mn14 41.2(2) . .
O56 Mn11 Mn14 42.50(16) . .
O55 Mn11 Mn14 135.5(2) . .
Cl1 Mn11 Mn14 89.51(7) . .
Cl3 Mn11 Mn14 90.74(7) . .
O49 Mn11 Mn8 41.7(2) . .
O50 Mn11 Mn8 141.6(2) . .
O56 Mn11 Mn8 134.72(17) . .
O55 Mn11 Mn8 41.76(19) . .
Cl1 Mn11 Mn8 89.76(8) . .
Cl3 Mn11 Mn8 89.17(7) . .
Mn14 Mn11 Mn8 177.20(7) . .
O1 Mn12 O2 98.6(2) . .
O1 Mn12 O54 84.8(2) . .
O2 Mn12 O54 176.6(2) . .
O1 Mn12 O56 177.8(3) . .
O2 Mn12 O56 83.4(2) . .
O54 Mn12 O56 93.2(2) . .
O1 Mn12 Cl2 96.3(2) . .
O2 Mn12 Cl2 95.03(18) . .
O54 Mn12 Cl2 85.33(19) . .
O56 Mn12 Cl2 84.41(18) . .
O1 Mn12 Cl3 96.2(2) . .
O2 Mn12 Cl3 96.62(19) . .
O54 Mn12 Cl3 82.2(2) . .
O56 Mn12 Cl3 82.65(19) . .
Cl2 Mn12 Cl3 161.45(9) . .
O1 Mn12 Mn14 139.77(18) . .
O2 Mn12 Mn14 41.18(17) . .
O54 Mn12 Mn14 135.45(16) . .
O56 Mn12 Mn14 42.23(16) . .
Cl2 Mn12 Mn14 89.50(6) . .
Cl3 Mn12 Mn14 89.80(6) . .
O1 Mn12 Mn7 96.01(17) . .
O2 Mn12 Mn7 146.39(17) . .
O54 Mn12 Mn7 33.05(17) . .
O56 Mn12 Mn7 82.72(16) . .
Cl2 Mn12 Mn7 53.24(6) . .
Cl3 Mn12 Mn7 111.71(7) . .
Mn14 Mn12 Mn7 118.54(5) . .
O44 Mn13 O43 98.5(2) 5_567 .
O44 Mn13 O53 84.8(2) 5_567 .
O43 Mn13 O53 176.7(2) . .
O44 Mn13 O56 177.5(2) 5_567 .
O43 Mn13 O56 84.0(2) . .
O53 Mn13 O56 92.7(2) . .
O44 Mn13 Cl2 96.04(18) 5_567 .
O43 Mn13 Cl2 95.05(18) . .
O53 Mn13 Cl2 84.58(17) . .
O56 Mn13 Cl2 83.26(18) . .
O44 Mn13 Cl1 98.39(19) 5_567 .
O43 Mn13 Cl1 95.35(18) . .
O53 Mn13 Cl1 84.10(19) . .
O56 Mn13 Cl1 81.77(18) . .
Cl2 Mn13 Cl1 160.75(8) . .
O44 Mn13 Mn14 139.65(16) 5_567 .
O43 Mn13 Mn14 41.15(17) . .
O53 Mn13 Mn14 135.53(17) . .
O56 Mn13 Mn14 42.82(15) . .
Cl2 Mn13 Mn14 89.25(6) . .
Cl1 Mn13 Mn14 87.97(7) . .
O43 Mn14 O50 112.4(2) . .
O43 Mn14 O2 110.4(2) . .
O50 Mn14 O2 110.9(2) . .
O43 Mn14 O56 72.7(2) . .
O50 Mn14 O56 72.2(2) . .
O2 Mn14 O56 72.1(2) . .
O43 Mn14 Cl5 105.63(16) . .
O50 Mn14 Cl5 106.49(19) . .
O2 Mn14 Cl5 110.88(18) . .
O56 Mn14 Cl5 176.99(16) . .
O43 Mn14 Mn13 35.72(14) . .
O50 Mn14 Mn13 92.84(17) . .
O2 Mn14 Mn13 92.03(15) . .
O56 Mn14 Mn13 37.02(14) . .
Cl5 Mn14 Mn13 141.27(9) . .
O43 Mn14 Mn11 92.64(16) . .
O50 Mn14 Mn11 35.82(16) . .
O2 Mn14 Mn11 92.39(17) . .
O56 Mn14 Mn11 36.35(16) . .
Cl5 Mn14 Mn11 142.19(11) . .
Mn13 Mn14 Mn11 62.28(5) . .
O43 Mn14 Mn12 92.00(13) . .
O50 Mn14 Mn12 92.21(15) . .
O2 Mn14 Mn12 35.54(15) . .
O56 Mn14 Mn12 36.58(13) . .
Cl5 Mn14 Mn12 146.42(10) . .
Mn13 Mn14 Mn12 62.16(4) . .
Mn11 Mn14 Mn12 62.34(4) . .
O10 Mn15 O11 95.9(3) . .
O10 Mn15 O51 172.8(3) . .
O11 Mn15 O51 89.9(3) . .
O10 Mn15 O9 93.5(3) . .
O11 Mn15 O9 170.4(2) . .
O51 Mn15 O9 80.9(3) . .
O10 Mn15 O8 94.2(2) . .
O11 Mn15 O8 89.5(2) . .
O51 Mn15 O8 90.1(2) . .
O9 Mn15 O8 87.8(2) . .
O10 Mn15 O13 96.9(2) . .
O11 Mn15 O13 88.6(2) . .
O51 Mn15 O13 79.0(2) . .
O9 Mn15 O13 92.3(2) . .
O8 Mn15 O13 168.9(2) . .
O10 Mn15 Mn2 135.2(2) . .
O11 Mn15 Mn2 127.94(19) . .
O51 Mn15 Mn2 40.2(2) . .
O9 Mn15 Mn2 42.46(16) . .
O8 Mn15 Mn2 79.23(16) . .
O13 Mn15 Mn2 93.33(15) . .
O17 Mn16 O18 94.3(3) . .
O17 Mn16 O16 94.2(3) . .
O18 Mn16 O16 171.6(2) . .
O17 Mn16 O21 168.0(2) . .
O18 Mn16 O21 78.7(2) . .
O16 Mn16 O21 93.0(2) . .
O17 Mn16 O19 97.3(2) . .
O18 Mn16 O19 90.0(2) . .
O16 Mn16 O19 89.2(2) . .
O21 Mn16 O19 92.5(2) . .
O17 Mn16 O14 79.8(2) . .
O18 Mn16 O14 97.2(2) . .
O16 Mn16 O14 84.1(2) . .
O21 Mn16 O14 91.34(19) . .
O19 Mn16 O14 172.5(2) . .
O17 Mn16 Mn17 134.9(2) . .
O18 Mn16 Mn17 40.86(14) . .
O16 Mn16 Mn17 130.77(18) . .
O21 Mn16 Mn17 39.87(17) . .
O19 Mn16 Mn17 81.66(16) . .
O14 Mn16 Mn17 105.36(13) . .
O22 Mn17 O21 93.8(2) . .
O22 Mn17 O23 94.2(2) . .
O21 Mn17 O23 172.0(2) . .
O22 Mn17 O18 166.9(2) . .
O21 Mn17 O18 77.9(2) . .
O23 Mn17 O18 94.3(2) . .
O22 Mn17 O20 99.8(2) . .
O21 Mn17 O20 89.8(2) . .
O23 Mn17 O20 88.5(2) . .
O18 Mn17 O20 90.3(2) . .
O22 Mn17 O25 79.85(19) . .
O21 Mn17 O25 97.6(2) . .
O23 Mn17 O25 84.2(2) . .
O18 Mn17 O25 91.14(19) . .
O20 Mn17 O25 172.7(2) . .
O22 Mn17 Mn16 133.82(18) . .
O21 Mn17 Mn16 40.26(15) . .
O23 Mn17 Mn16 131.73(18) . .
O18 Mn17 Mn16 39.71(19) . .
O20 Mn17 Mn16 80.26(17) . .
O25 Mn17 Mn16 105.34(13) . .
O29 Mn18 O52 172.4(3) . .
O29 Mn18 O30 92.8(2) . .
O52 Mn18 O30 80.6(2) . .
O29 Mn18 O28 95.2(2) . .
O52 Mn18 O28 91.5(2) . .
O30 Mn18 O28 171.7(2) . .
O29 Mn18 O31 94.1(2) . .
O52 Mn18 O31 89.51(19) . .
O30 Mn18 O31 89.3(2) . .
O28 Mn18 O31 88.3(2) . .
O29 Mn18 O26 96.8(2) . .
O52 Mn18 O26 79.8(2) . .
O30 Mn18 O26 91.8(2) . .
O28 Mn18 O26 89.1(2) . .
O31 Mn18 O26 168.95(19) . .
O29 Mn18 Mn5 134.57(18) . .
O52 Mn18 Mn5 39.68(18) . .
O30 Mn18 Mn5 42.49(15) . .
O28 Mn18 Mn5 129.27(15) . .
O31 Mn18 Mn5 80.31(14) . .
O26 Mn18 Mn5 93.09(14) . .
O29 Mn18 Mn4 143.42(16) . .
O52 Mn18 Mn4 32.44(15) . .
O30 Mn18 Mn4 82.71(15) . .
O28 Mn18 Mn4 91.87(15) . .
O31 Mn18 Mn4 121.94(13) . .
O26 Mn18 Mn4 47.42(13) . .
Mn5 Mn18 Mn4 56.00(4) . .
O12 Ni1 O15 177.7(2) . .
O12 Ni1 O10 91.2(2) . .
O15 Ni1 O10 89.9(3) . .
O12 Ni1 N1 92.0(3) . .
O15 Ni1 N1 90.0(3) . .
O10 Ni1 N1 90.1(3) . .
O12 Ni1 O17 90.3(2) . .
O15 Ni1 O17 88.5(2) . .
O10 Ni1 O17 177.8(3) . .
N1 Ni1 O17 88.3(3) . .
O12 Ni1 O14 92.0(2) . .
O15 Ni1 O14 86.0(2) . .
O10 Ni1 O14 98.2(2) . .
N1 Ni1 O14 170.7(2) . .
O17 Ni1 O14 83.2(2) . .
O29 Ni2 O27 91.7(2) . .
O29 Ni2 O22 176.4(2) . .
O27 Ni2 O22 91.9(2) . .
O29 Ni2 O24 89.9(2) . .
O27 Ni2 O24 178.1(2) . .
O22 Ni2 O24 86.5(2) . .
O29 Ni2 N2 88.2(2) . .
O27 Ni2 N2 91.1(2) . .
O22 Ni2 N2 92.2(2) . .
O24 Ni2 N2 90.0(2) . .
O29 Ni2 O25 97.78(19) . .
O27 Ni2 O25 92.8(2) . .
O22 Ni2 O25 81.55(19) . .
O24 Ni2 O25 85.9(2) . .
N2 Ni2 O25 172.8(2) . .
Mn11 Cl1 Mn13 75.15(7) . .
Mn11 Cl1 Mn9 75.26(7) . .
Mn13 Cl1 Mn9 73.17(7) . .
Mn12 Cl2 Mn7 74.36(8) . .
Mn12 Cl2 Mn13 75.00(7) . .
Mn7 Cl2 Mn13 74.10(7) . .
Mn10 Cl3 Mn11 75.36(7) . .
Mn10 Cl3 Mn12 74.62(8) . .
Mn11 Cl3 Mn12 74.70(7) . .
Mn9 Cl4 Mn10 76.46(8) . .
Mn9 Cl4 Mn7 75.12(7) . .
Mn10 Cl4 Mn7 74.17(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.296(11) .
C1 C2 1.354(13) .
C1 H1 0.9300 .
C2 C3 1.360(14) .
C2 H2 0.9300 .
C3 C4 1.360(14) .
C3 H3 0.9300 .
C4 C5 1.353(12) .
C4 H4 0.9300 .
C5 N1 1.309(11) .
C5 H5 0.9300 .
C6 N2 1.320(9) .
C6 C7 1.392(10) .
C6 H6 0.9300 .
C7 C8 1.342(11) .
C7 H7 0.9300 .
C8 C9 1.376(11) .
C8 H8 0.9300 .
C9 C10 1.352(10) .
C9 H9 0.9300 .
C10 N2 1.306(9) .
C10 H10 0.9300 .
C11 O1 1.432(10) .
C11 C12 1.477(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.545(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O2 1.435(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O3 1.431(11) .
C14 C15 1.508(15) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.469(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O4 1.413(11) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O5 1.260(10) .
C17 O6 1.289(10) .
C17 C18 1.539(14) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O7 1.259(11) .
C19 O8 1.261(10) .
C19 C20 1.560(11) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O9 1.431(9) .
C21 C22 1.512(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.513(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O10 1.422(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O12 1.272(10) .
C24 O11 1.284(11) .
C24 C25 1.473(14) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O14 1.254(8) .
C26 O13 1.260(8) .
C26 C27 1.518(10) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O15 1.274(10) .
C28 O16 1.309(10) .
C28 C29 1.505(14) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O17 1.402(11) .
C30 C31 1.509(12) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.497(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O18 1.451(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O20 1.237(10) .
C33 O19 1.280(11) .
C33 C34 1.530(11) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 O21 1.435(9) .
C35 C36 1.489(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.509(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O22 1.433(9) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O24 1.260(9) .
C38 O23 1.270(10) .
C38 C39 1.445(12) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 O26 1.229(8) .
C40 O25 1.291(8) .
C40 C41 1.488(10) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 O28 1.261(9) .
C42 O27 1.284(8) .
C42 C43 1.492(11) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O29 1.415(9) .
C44 C45 1.492(11) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.528(11) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O30 1.436(9) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 O31 1.225(9) .
C47 O32 1.300(10) .
C47 C48 1.522(11) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O34 1.200(10) .
C49 O33 1.297(11) .
C49 C50 1.531(12) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O35 1.444(9) .
C51 C52 1.475(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.543(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 O36 1.443(9) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O37 1.460(10) .
C54 C55 1.489(12) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.521(10) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 O38 1.416(10) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 O39 1.236(10) .
C57 O40 1.296(10) .
C57 C58 1.527(11) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 O41 1.250(11) .
C59 O42 1.273(12) .
C59 C60 1.497(14) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 O43 1.405(9) .
C61 C62 1.479(12) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.501(10) 5_567
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 O44 1.406(9) .
C63 C62 1.501(10) 5_567
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 O45 1.400(11) .
C64 C65 1.443(12) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.499(15) 5_567
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 O46 1.414(12) .
C66 C65 1.499(15) 5_567
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 O47 1.403(11) .
C67 C68 1.511(13) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.564(13) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 O48 1.414(11) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 O49 1.401(12) .
C70 C71 1.443(12) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.487(15) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 O50 1.381(11) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.475(14) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 N3 1.132(12) .
N1 Ni1 2.056(7) .
N2 Ni2 2.093(6) .
O1 Mn12 1.852(5) .
O1 Mn1 2.217(5) .
O2 Mn12 1.893(5) .
O2 Mn14 2.144(5) .
O3 Mn10 1.872(5) .
O3 Mn1 2.200(7) .
O4 Mn10 1.882(7) .
O4 Mn8 2.129(6) .
O5 Mn1 2.165(7) .
O6 Mn2 1.896(7) .
O7 Mn2 2.191(5) .
O7 Mn1 2.330(6) .
O8 Mn15 2.194(5) .
O9 Mn15 1.952(6) .
O9 Mn2 1.956(5) .
O10 Mn15 1.860(6) .
O10 Ni1 2.036(5) .
O11 Mn15 1.937(7) .
O12 Ni1 2.022(7) .
O13 Mn15 2.237(5) .
O13 Mn3 2.367(5) .
O14 Ni1 2.099(5) .
O14 Mn16 2.419(5) .
O15 Ni1 2.036(7) .
O16 Mn16 1.907(7) .
O17 Mn16 1.866(6) .
O17 Ni1 2.090(6) .
O18 Mn16 1.904(6) .
O18 Mn17 1.950(5) .
O19 Mn16 2.169(5) .
O20 Mn17 2.167(6) .
O21 Mn17 1.913(6) .
O21 Mn16 1.928(5) .
O22 Mn17 1.852(5) .
O22 Ni2 2.061(5) .
O23 Mn17 1.931(6) .
O24 Ni2 2.074(6) .
O25 Ni2 2.106(5) .
O25 Mn17 2.347(5) .
O26 Mn18 2.225(5) .
O26 Mn4 2.383(5) .
O27 Ni2 2.028(5) .
O28 Mn18 1.932(6) .
O29 Mn18 1.862(5) .
O29 Ni2 2.021(5) .
O30 Mn18 1.925(6) .
O30 Mn5 1.947(5) .
O31 Mn18 2.181(5) .
O32 Mn5 2.202(5) .
O32 Mn6 2.265(5) .
O33 Mn5 1.981(6) .
O33 Mn6 2.497(6) .
O34 Mn4 2.209(6) .
O35 Mn4 1.848(6) .
O35 Mn5 2.179(5) .
O36 Mn4 1.916(5) .
O36 Mn3 1.949(6) .
O37 Mn3 1.915(5) .
O37 Mn4 1.943(6) .
O38 Mn3 1.877(7) .
O38 Mn2 2.188(5) .
O39 Mn3 2.177(6) .
O40 Mn2 1.991(6) .
O40 Mn1 2.446(5) .
O41 Mn5 1.885(7) .
O42 Mn6 2.210(8) .
O43 Mn13 1.885(5) .
O43 Mn14 2.125(5) .
O44 Mn13 1.865(5) 5_567
O44 Mn6 2.204(5) .
O45 Mn9 1.864(6) 5_567
O45 Mn6 2.236(7) .
O46 Mn9 1.833(7) .
O46 Mn8 2.172(7) .
O47 Mn7 1.874(6) .
O47 Mn6 2.213(5) 5_567
O48 Mn7 1.877(5) .
O48 Mn1 2.205(6) .
O49 Mn11 1.863(7) .
O49 Mn8 2.157(8) .
O50 Mn11 1.893(6) .
O50 Mn14 2.132(7) .
O51 Mn2 1.882(7) .
O51 Mn3 1.906(5) .
O51 Mn15 1.933(6) .
O52 Mn5 1.854(6) .
O52 Mn4 1.914(5) .
O52 Mn18 1.922(5) .
O53 Mn9 1.893(6) .
O53 Mn13 1.906(5) .
O53 Mn7 1.934(5) .
O53 Mn6 2.303(5) 5_567
O54 Mn10 1.898(6) .
O54 Mn12 1.913(5) .
O54 Mn7 1.930(6) .
O54 Mn1 2.278(5) .
O55 Mn11 1.911(6) .
O55 Mn9 1.924(6) .
O55 Mn10 1.943(5) .
O55 Mn8 2.151(6) .
O56 Mn11 1.905(6) .
O56 Mn13 1.924(5) .
O56 Mn12 1.925(5) .
O56 Mn14 2.171(5) .
O57 Mn8 2.312(5) .
Mn2 Mn15 2.885(2) .
Mn2 Mn3 2.9046(19) .
Mn3 Mn4 2.955(2) .
Mn4 Mn5 2.8841(19) .
Mn4 Mn18 3.2353(16) .
Mn5 Mn18 2.8691(17) .
Mn6 O47 2.213(5) 5_567
Mn6 O53 2.303(5) 5_567
Mn7 Cl2 2.685(3) .
Mn7 Cl4 2.713(3) .
Mn7 Mn12 3.2277(18) .
Mn8 Mn11 3.159(2) .
Mn8 Mn10 3.169(2) .
Mn8 Mn9 3.172(2) .
Mn9 O45 1.865(6) 5_567
Mn9 Cl4 2.603(2) .
Mn9 Cl1 2.732(2) .
Mn10 Cl3 2.642(3) .
Mn10 Cl4 2.683(3) .
Mn11 Cl1 2.621(3) .
Mn11 Cl3 2.681(3) .
Mn11 Mn14 3.153(2) .
Mn12 Cl2 2.656(3) .
Mn12 Cl3 2.713(3) .
Mn12 Mn14 3.1691(16) .
Mn13 O44 1.865(5) 5_567
Mn13 Cl2 2.698(3) .
Mn13 Cl1 2.718(3) .
Mn13 Mn14 3.1446(18) .
Mn14 Cl5 2.338(3) .
Mn16 Mn17 2.9396(18) .
O60 O60 1.26(12) 7_566
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 0.500 -0.004 8068 1341 ' '
2 0.004 0.431 0.452 7 1 ' '
3 0.004 0.069 0.952 7 1 ' '
4 0.066 0.897 0.037 8 1 ' '
5 0.066 0.603 0.537 8 1 ' '
6 0.214 0.312 0.039 11 1 ' '
7 0.214 0.188 0.539 11 1 ' '
8 0.286 0.188 0.461 11 1 ' '
9 0.286 0.312 0.961 11 1 ' '
10 0.434 0.602 0.463 8 1 ' '
11 0.434 0.898 0.963 8 1 ' '
12 0.496 0.069 0.048 7 1 ' '
13 0.496 0.431 0.548 7 1 ' '
14 0.504 0.569 0.452 7 1 ' '
15 0.504 0.931 0.952 7 1 ' '
16 0.566 0.103 0.037 8 1 ' '
17 0.566 0.397 0.537 8 1 ' '
18 0.714 0.688 0.039 11 1 ' '
19 0.714 0.812 0.539 11 1 ' '
20 0.786 0.812 0.461 11 1 ' '
21 0.786 0.688 0.961 11 1 ' '
22 0.934 0.398 0.463 8 1 ' '
23 0.934 0.102 0.963 8 1 ' '
24 0.996 0.931 0.048 7 1 ' '
25 0.996 0.569 0.548 7 1 ' '
