#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:24:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178781 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/35/4103515.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_4103515
loop_
_publ_author_name
'Eleni E. Moushi'
'Christos Lampropoulos'
'Wolfgang Wernsdorfer'
'Vassilios Nastopoulos'
'George Christou'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 Inducing Single-Molecule Magnetism in a Family of Loop-of-Loops
 Aggregates: Heterometallic Mn40Na4 Clusters and the Homometallic Mn44
 Analogue
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16146
_journal_page_last               16155
_journal_paper_doi               10.1021/ja106666h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C216 H340 Mn44 N8 O160, Cl O4, 3(OH), 6(H2 O)'
_chemical_formula_sum            'C216 H355 Cl Mn44 N8 O173'
_chemical_formula_weight         8284.89
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9377(3)
_cell_length_b                   23.9377(3)
_cell_length_c                   70.0720(16)
_cell_measurement_reflns_used    38243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4621
_cell_measurement_theta_min      2.9988
_cell_volume                     40152.2(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'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 16.0288
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            122159
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             16832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         17713
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0664
_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)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                8053
_reflns_number_total             17713
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja106666h_si_005.cif
_cod_data_source_block           em686b
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4103515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9494(3) -0.1320(3) 0.26858(9) 0.0611(17) Uani 1 1 d . . .
C1 C 0.9766(4) -0.1483(5) 0.28498(13) 0.096(3) Uani 1 1 d . . .
H1 H 1.0120 -0.1341 0.2874 0.115 Uiso 1 1 calc R . .
C2 C 0.9530(5) -0.1850(5) 0.29788(16) 0.124(4) Uani 1 1 d . . .
H2 H 0.9736 -0.1973 0.3083 0.148 Uiso 1 1 calc R . .
C3 C 0.9016(6) -0.2025(5) 0.29535(17) 0.116(4) Uani 1 1 d . . .
H3 H 0.8850 -0.2252 0.3045 0.139 Uiso 1 1 calc R . .
C4 C 0.8714(4) -0.1874(4) 0.27897(15) 0.079(3) Uani 1 1 d . . .
H4 H 0.8354 -0.2003 0.2767 0.095 Uiso 1 1 calc R . .
C5 C 0.8985(3) -0.1522(3) 0.26663(12) 0.061(2) Uani 1 1 d . . .
H5 H 0.8789 -0.1414 0.2558 0.074 Uiso 1 1 calc R . .
N2 N 1.3651(3) -0.0499(5) 0.17529(13) 0.115(3) Uani 1 1 d DU . .
C6A C 1.3810(12) 0.0009(14) 0.1793(3) 0.199(16) Uani 0.438(14) 1 d PDU A 1
H6A H 1.3530 0.0251 0.1833 0.239 Uiso 0.438(14) 1 calc PR A 1
C7A C 1.4347(11) 0.0236(12) 0.1783(4) 0.184(14) Uani 0.438(14) 1 d PDU A 1
H7A H 1.4382 0.0604 0.1823 0.221 Uiso 0.438(14) 1 calc PR A 1
C8 C 1.4823(7) -0.0010(8) 0.1721(2) 0.191(6) Uani 1 1 d DU . .
H8A H 1.5172 0.0153 0.1704 0.229 Uiso 0.438(14) 1 calc PR A 1
H8B H 1.5187 0.0126 0.1715 0.229 Uiso 0.562(14) 1 calc PR A 2
C9A C 1.4672(11) -0.0559(9) 0.1691(4) 0.170(13) Uani 0.438(14) 1 d PDU A 1
H9A H 1.4962 -0.0803 0.1661 0.204 Uiso 0.438(14) 1 calc PR A 1
C10A C 1.4129(8) -0.0799(10) 0.1699(4) 0.212(17) Uani 0.438(14) 1 d PDU A 1
H10A H 1.4089 -0.1173 0.1666 0.255 Uiso 0.438(14) 1 calc PR A 1
C6B C 1.3805(7) -0.0091(6) 0.1618(2) 0.132(9) Uani 0.562(14) 1 d PDU A 2
H6B H 1.3533 0.0042 0.1535 0.159 Uiso 0.562(14) 1 calc PR A 2
C7B C 1.4352(7) 0.0124(8) 0.1602(3) 0.158(9) Uani 0.562(14) 1 d PDU A 2
H7B H 1.4414 0.0381 0.1505 0.189 Uiso 0.562(14) 1 calc PR A 2
C9B C 1.4613(8) -0.0372(11) 0.1841(3) 0.163(10) Uani 0.562(14) 1 d PDU A 2
H9B H 1.4863 -0.0488 0.1934 0.196 Uiso 0.562(14) 1 calc PR A 2
C10B C 1.4080(6) -0.0624(9) 0.1857(3) 0.143(11) Uani 0.562(14) 1 d PDU A 2
H10B H 1.4035 -0.0899 0.1949 0.171 Uiso 0.562(14) 1 calc PR A 2
C11 C 1.0850(4) 0.0319(4) 0.28571(15) 0.114(3) Uani 1 1 d U . .
H11A H 1.1143 0.0220 0.2944 0.171 Uiso 1 1 calc R . .
H11B H 1.0512 0.0390 0.2927 0.171 Uiso 1 1 calc R . .
H11C H 1.0955 0.0649 0.2788 0.171 Uiso 1 1 calc R . .
C12 C 1.0754(4) -0.0154(4) 0.27190(13) 0.078(3) Uani 1 1 d . . .
C13 C 1.1072(3) 0.0246(3) 0.20950(11) 0.059(2) Uani 1 1 d . . .
H13A H 1.1035 0.0605 0.2154 0.089 Uiso 1 1 calc R . .
H13B H 1.1088 0.0291 0.1959 0.089 Uiso 1 1 calc R . .
H13C H 1.1408 0.0069 0.2139 0.089 Uiso 1 1 calc R . .
C14 C 1.0575(3) -0.0114(3) 0.21467(11) 0.0460(18) Uani 1 1 d . . .
C15 C 1.2807(4) -0.1538(4) 0.27641(12) 0.086(3) Uani 1 1 d . . .
H15A H 1.2878 -0.1932 0.2773 0.129 Uiso 1 1 calc R . .
H15B H 1.2642 -0.1408 0.2881 0.129 Uiso 1 1 calc R . .
H15C H 1.3152 -0.1344 0.2742 0.129 Uiso 1 1 calc R . .
C16 C 1.2415(4) -0.1430(3) 0.26019(14) 0.064(2) Uani 1 1 d . . .
C17 C 1.2626(5) -0.2537(4) 0.18159(13) 0.112(4) Uani 1 1 d . . .
H17A H 1.2646 -0.2549 0.1679 0.134 Uiso 1 1 calc R . .
H17B H 1.2297 -0.2729 0.1858 0.134 Uiso 1 1 calc R . .
H17C H 1.2951 -0.2715 0.1869 0.134 Uiso 1 1 calc R . .
C18 C 1.2604(4) -0.1936(3) 0.18814(15) 0.070(2) Uani 1 1 d . A .
C19 C 1.0895(3) -0.1205(3) 0.18566(10) 0.059(2) Uani 1 1 d . . .
H19A H 1.0553 -0.1016 0.1825 0.070 Uiso 1 1 calc R . .
H19B H 1.0918 -0.1251 0.1992 0.070 Uiso 1 1 calc R . .
H19C H 1.0902 -0.1564 0.1796 0.070 Uiso 1 1 calc R . .
C20 C 1.1388(3) -0.0861(3) 0.17878(11) 0.0474(18) Uani 1 1 d . A .
C21 C 1.2291(4) 0.1130(3) 0.17758(14) 0.092(3) Uani 1 1 d . . .
H21A H 1.2252 0.1146 0.1912 0.138 Uiso 1 1 calc R . .
H21B H 1.1974 0.1307 0.1717 0.138 Uiso 1 1 calc R . .
H21C H 1.2626 0.1322 0.1738 0.138 Uiso 1 1 calc R . .
C22 C 1.2322(3) 0.0532(4) 0.17129(14) 0.069(2) Uani 1 1 d . A .
C23 C 1.2636(3) 0.0493(3) 0.08798(11) 0.061(2) Uani 1 1 d . . .
H23A H 1.2940 0.0649 0.0951 0.092 Uiso 1 1 calc R . .
H23B H 1.2437 0.0787 0.0816 0.092 Uiso 1 1 calc R . .
H23C H 1.2780 0.0236 0.0787 0.092 Uiso 1 1 calc R . .
C24 C 1.2242(3) 0.0186(3) 0.10143(14) 0.055(2) Uani 1 1 d U A .
C25 C 1.0889(4) -0.1533(3) 0.06414(13) 0.100(3) Uani 1 1 d . . .
H25A H 1.1157 -0.1810 0.0680 0.150 Uiso 1 1 calc R . .
H25B H 1.0918 -0.1474 0.0506 0.150 Uiso 1 1 calc R . .
H25C H 1.0520 -0.1660 0.0672 0.150 Uiso 1 1 calc R . .
C26 C 1.1005(3) -0.0990(3) 0.07453(15) 0.067(2) Uani 1 1 d . A .
C27 C 0.9927(3) 0.0766(3) 0.09609(10) 0.062(2) Uani 1 1 d . . .
H27A H 0.9596 0.0880 0.1027 0.093 Uiso 1 1 calc R . .
H27B H 0.9825 0.0598 0.0841 0.093 Uiso 1 1 calc R . .
H27C H 1.0160 0.1085 0.0938 0.093 Uiso 1 1 calc R . .
C28 C 1.0239(3) 0.0350(3) 0.10793(12) 0.0439(17) Uani 1 1 d . A .
C29 C 0.8754(3) 0.1198(3) 0.13512(10) 0.058(2) Uani 1 1 d . . .
H29A H 0.8938 0.1535 0.1312 0.087 Uiso 1 1 calc R . .
H29B H 0.8360 0.1265 0.1362 0.087 Uiso 1 1 calc R . .
H29C H 0.8820 0.0910 0.1259 0.087 Uiso 1 1 calc R . .
C30 C 0.8980(3) 0.1017(3) 0.15407(11) 0.0448(17) Uani 1 1 d . . .
C31 C 0.8559(4) 0.2623(3) 0.21373(12) 0.080(3) Uani 1 1 d . . .
H31A H 0.8489 0.2562 0.2271 0.119 Uiso 1 1 calc R . .
H31B H 0.8296 0.2891 0.2089 0.119 Uiso 1 1 calc R . .
H31C H 0.8932 0.2762 0.2121 0.119 Uiso 1 1 calc R . .
C32 C 0.8495(4) 0.2090(3) 0.20329(11) 0.058(2) Uani 1 1 d . . .
C33 C 0.7329(3) 0.0221(3) 0.20799(11) 0.068(2) Uani 1 1 d . . .
H33A H 0.7253 -0.0155 0.2121 0.102 Uiso 1 1 calc R . .
H33B H 0.7190 0.0274 0.1953 0.102 Uiso 1 1 calc R . .
H33C H 0.7149 0.0479 0.2165 0.102 Uiso 1 1 calc R . .
C34 C 0.7955(3) 0.0322(4) 0.20825(11) 0.057(2) Uani 1 1 d . . .
C35 C 0.9278(3) -0.1735(3) 0.19554(10) 0.064(2) Uani 1 1 d . . .
H35A H 0.9332 -0.2087 0.2018 0.096 Uiso 1 1 calc R . .
H35B H 0.9535 -0.1703 0.1851 0.096 Uiso 1 1 calc R . .
H35C H 0.8902 -0.1713 0.1908 0.096 Uiso 1 1 calc R . .
C36 C 0.9378(3) -0.1273(3) 0.20930(11) 0.0468(18) Uani 1 1 d . . .
C37 C 1.0707(3) -0.1942(3) 0.25413(11) 0.069(2) Uani 1 1 d . . .
H37A H 1.0356 -0.2084 0.2591 0.083 Uiso 1 1 calc R . .
H37B H 1.1001 -0.2059 0.2628 0.083 Uiso 1 1 calc R . .
C38 C 1.0811(3) -0.2190(3) 0.23486(11) 0.063(2) Uani 1 1 d . . .
H38A H 1.0756 -0.2591 0.2355 0.075 Uiso 1 1 calc R . .
H38B H 1.0541 -0.2041 0.2259 0.075 Uiso 1 1 calc R . .
C39 C 1.1387(3) -0.2073(3) 0.22767(11) 0.059(2) Uani 1 1 d . A .
H39A H 1.1659 -0.2235 0.2363 0.071 Uiso 1 1 calc R . .
H39B H 1.1436 -0.2246 0.2153 0.071 Uiso 1 1 calc R . .
C40 C 1.2238(3) -0.0140(3) 0.24125(13) 0.072(2) Uani 1 1 d . A .
H40A H 1.2426 -0.0299 0.2523 0.086 Uiso 1 1 calc R . .
H40B H 1.2004 0.0164 0.2456 0.086 Uiso 1 1 calc R . .
C41 C 1.2671(3) 0.0081(3) 0.22714(13) 0.073(3) Uani 1 1 d . . .
H41A H 1.2481 0.0237 0.2161 0.088 Uiso 1 1 calc R . .
H41B H 1.2883 0.0378 0.2331 0.088 Uiso 1 1 calc R . .
C42 C 1.3070(3) -0.0376(3) 0.22054(12) 0.072(2) Uani 1 1 d . A .
H42A H 1.3373 -0.0207 0.2134 0.086 Uiso 1 1 calc R . .
H42B H 1.3231 -0.0556 0.2317 0.086 Uiso 1 1 calc R . .
C43 C 1.2902(4) -0.0971(4) 0.13711(14) 0.088(3) Uani 1 1 d . A .
H43A H 1.3215 -0.1128 0.1441 0.105 Uiso 1 1 calc R . .
H43B H 1.3050 -0.0737 0.1270 0.105 Uiso 1 1 calc R . .
C44 C 1.2557(4) -0.1445(4) 0.12831(13) 0.084(3) Uani 1 1 d . . .
H44A H 1.2376 -0.1653 0.1385 0.101 Uiso 1 1 calc R . .
H44B H 1.2806 -0.1699 0.1217 0.101 Uiso 1 1 calc R . .
C45 C 1.2104(3) -0.1235(3) 0.11410(13) 0.078(3) Uani 1 1 d . A .
H45A H 1.2278 -0.1027 0.1038 0.093 Uiso 1 1 calc R . .
H45B H 1.1905 -0.1549 0.1086 0.093 Uiso 1 1 calc R . .
C46 C 0.9975(3) -0.1019(3) 0.12689(10) 0.0501(19) Uani 1 1 d . A .
H46A H 1.0014 -0.1364 0.1197 0.060 Uiso 1 1 calc R . .
H46B H 0.9779 -0.0752 0.1189 0.060 Uiso 1 1 calc R . .
C47 C 0.9638(3) -0.1128(3) 0.14491(11) 0.059(2) Uani 1 1 d . . .
H47A H 0.9304 -0.1334 0.1414 0.071 Uiso 1 1 calc R . .
H47B H 0.9857 -0.1364 0.1533 0.071 Uiso 1 1 calc R . .
C48 C 0.9466(3) -0.0622(3) 0.15575(10) 0.0495(18) Uani 1 1 d . A .
H48A H 0.9263 -0.0371 0.1474 0.059 Uiso 1 1 calc R . .
H48B H 0.9220 -0.0729 0.1661 0.059 Uiso 1 1 calc R . .
C49 C 1.0752(3) 0.1030(3) 0.15777(11) 0.055(2) Uani 1 1 d . A .
H49A H 1.0521 0.1134 0.1470 0.066 Uiso 1 1 calc R . .
H49B H 1.1137 0.1019 0.1535 0.066 Uiso 1 1 calc R . .
C50 C 1.0693(3) 0.1462(3) 0.17320(11) 0.056(2) Uani 1 1 d . . .
H50A H 1.0847 0.1811 0.1686 0.067 Uiso 1 1 calc R . .
H50B H 1.0914 0.1346 0.1841 0.067 Uiso 1 1 calc R . .
C51 C 1.0099(3) 0.1565(3) 0.17981(11) 0.057(2) Uani 1 1 d . A .
H51A H 1.0095 0.1878 0.1886 0.068 Uiso 1 1 calc R . .
H51B H 0.9869 0.1663 0.1689 0.068 Uiso 1 1 calc R . .
C52 C 0.9171(5) 0.1000(4) 0.23751(15) 0.120(4) Uani 1 1 d U A .
H52A H 0.8780 0.1066 0.2404 0.144 Uiso 1 1 calc R . .
H52B H 0.9355 0.1359 0.2366 0.144 Uiso 1 1 calc R . .
C53 C 0.9432(5) 0.0665(4) 0.25346(13) 0.110(3) Uani 1 1 d U . .
H53A H 0.9827 0.0612 0.2510 0.132 Uiso 1 1 calc R . .
H53B H 0.9393 0.0865 0.2654 0.132 Uiso 1 1 calc R . .
C54 C 0.9154(4) 0.0126(4) 0.25475(12) 0.085(3) Uani 1 1 d . A .
H54A H 0.9238 -0.0039 0.2671 0.103 Uiso 1 1 calc R . .
H54B H 0.8753 0.0184 0.2542 0.103 Uiso 1 1 calc R . .
O1 O 1.0279(2) -0.0306(2) 0.26830(8) 0.0797(17) Uani 1 1 d . . .
O2 O 1.1210(2) -0.0343(2) 0.26398(7) 0.0669(15) Uani 1 1 d . . .
O3 O 1.06171(17) -0.04680(18) 0.22834(7) 0.0526(12) Uani 1 1 d . . .
O4 O 1.01265(18) -0.00413(17) 0.20577(7) 0.0498(12) Uani 1 1 d . . .
O5 O 1.1916(2) -0.1318(2) 0.26452(7) 0.0672(15) Uani 1 1 d . . .
O6 O 1.2595(2) -0.1473(2) 0.24373(8) 0.0648(14) Uani 1 1 d . . .
O7 O 1.2385(2) -0.18685(19) 0.20420(8) 0.0597(14) Uani 1 1 d . . .
O8 O 1.2818(2) -0.1576(2) 0.17734(8) 0.0733(16) Uani 1 1 d . . .
O9 O 1.18432(19) -0.08858(17) 0.18798(7) 0.0535(12) Uani 1 1 d . . .
O10 O 1.13282(18) -0.05826(19) 0.16409(7) 0.0541(13) Uani 1 1 d . . .
O11 O 1.2598(2) 0.0185(2) 0.18098(8) 0.0814(17) Uani 1 1 d . . .
O12 O 1.2057(2) 0.0406(2) 0.15622(7) 0.0598(13) Uani 1 1 d . . .
O13 O 1.23838(19) 0.0108(2) 0.11800(8) 0.0616(14) Uani 1 1 d . . .
O14 O 1.17677(18) 0.00220(17) 0.09422(7) 0.0496(12) Uani 1 1 d U . .
O15 O 1.1020(2) -0.10261(18) 0.09251(9) 0.0626(14) Uani 1 1 d . . .
O16 O 1.1068(2) -0.0547(2) 0.06509(7) 0.0630(14) Uani 1 1 d . . .
O17 O 1.06292(17) 0.00757(16) 0.09856(6) 0.0455(11) Uani 1 1 d . . .
O18 O 1.01270(17) 0.02862(17) 0.12471(7) 0.0464(12) Uani 1 1 d . . .
O19 O 0.94086(18) 0.07251(17) 0.15416(6) 0.0471(12) Uani 1 1 d . . .
O20 O 0.87199(17) 0.11871(17) 0.16923(7) 0.0482(12) Uani 1 1 d . . .
O21 O 0.89118(19) 0.17538(18) 0.20436(7) 0.0552(13) Uani 1 1 d . . .
O22 O 1.05082(19) 0.0555(2) 0.05570(7) 0.0577(13) Uani 1 1 d . . .
O23 O 0.81181(18) 0.0774(2) 0.19908(7) 0.0565(13) Uani 1 1 d . . .
O24 O 0.82762(19) -0.0001(2) 0.21593(7) 0.0540(13) Uani 1 1 d . . .
O25 O 0.91501(18) -0.08059(19) 0.20470(6) 0.0528(12) Uani 1 1 d . . .
O26 O 0.96470(19) -0.13677(18) 0.22373(8) 0.0562(13) Uani 1 1 d . . .
O27 O 1.06866(19) -0.13484(19) 0.25365(7) 0.0567(13) Uani 1 1 d . . .
O28 O 1.14855(17) -0.14836(17) 0.22610(6) 0.0487(12) Uani 1 1 d . . .
O29 O 1.18961(18) -0.05633(18) 0.23225(7) 0.0549(13) Uani 1 1 d . . .
O30 O 1.28132(19) -0.0783(2) 0.20914(7) 0.0628(14) Uani 1 1 d . . .
O31 O 1.2578(2) -0.0640(2) 0.14963(7) 0.0688(15) Uani 1 1 d . . .
O32 O 1.17204(19) -0.08792(19) 0.12433(7) 0.0644(14) Uani 1 1 d . . .
O33 O 1.05240(18) -0.08028(17) 0.13158(7) 0.0530(12) Uani 1 1 d . . .
O34 O 0.99528(17) -0.03396(17) 0.16338(6) 0.0463(11) Uani 1 1 d . . .
O35 O 1.05869(16) 0.04724(17) 0.16453(6) 0.0468(12) Uani 1 1 d . . .
O36 O 0.98676(16) 0.10848(17) 0.18901(6) 0.0482(12) Uani 1 1 d . . .
O37 O 0.92085(18) 0.07371(18) 0.22060(7) 0.0524(12) Uani 1 1 d U . .
O38 O 0.93121(17) -0.02623(19) 0.23999(7) 0.0543(13) Uani 1 1 d . . .
O39 O 1.12355(17) 0.00100(17) 0.13252(6) 0.0506(12) Uani 1 1 d . . .
O40 O 0.91713(16) 0.02495(17) 0.18949(6) 0.0446(11) Uani 1 1 d . . .
Mn1 Mn 0.99554(4) -0.08508(4) 0.246376(16) 0.0534(3) Uani 1 1 d . A .
Mn2 Mn 1.13062(4) -0.09515(4) 0.245814(16) 0.0549(3) Uani 1 1 d . A .
Mn3 Mn 1.21998(4) -0.11864(4) 0.217948(17) 0.0563(3) Uani 1 1 d . A .
Mn4 Mn 1.27346(5) -0.06883(5) 0.179238(19) 0.0683(4) Uani 1 1 d . A .
Mn5 Mn 1.19335(4) -0.02807(5) 0.141584(17) 0.0574(3) Uani 1 1 d . A .
Mn6 Mn 1.11346(4) -0.04637(4) 0.111785(16) 0.0528(3) Uani 1 1 d . A .
Mn7 Mn 1.05906(4) -0.01723(4) 0.147528(16) 0.0475(3) Uani 1 1 d . A .
Mn9 Mn 0.90034(4) 0.09919(4) 0.195539(15) 0.0480(3) Uani 1 1 d . A .
Mn8 Mn 0.98844(4) 0.03702(4) 0.177333(15) 0.0453(3) Uani 1 1 d . A .
Mn10 Mn 0.92020(4) -0.00490(4) 0.214725(16) 0.0485(3) Uani 1 1 d . A .
Mn11 Mn 1.11798(4) 0.02986(4) 0.073080(16) 0.0516(3) Uani 1 1 d . A .
Cl Cl 1.0000 0.2500 0.1250 0.0612(11) Uani 1 4 d S . .
O41 O 1.0028(3) 0.2972(3) 0.11406(12) 0.139(3) Uani 1 1 d . . .
O1W O 0.4054(4) 0.0345(5) 0.11284(17) 0.220(4) Uani 1 1 d U . .
O2W O 0.3500(8) 0.2052(7) 0.1780(3) 0.172(7) Uani 0.50 1 d PU . .
OH O 0.3500(5) 0.1034(5) 0.14291(18) 0.177(5) Uani 0.75 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'
Mn Mn 0.3368 0.7283 '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'
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
C5 N1 C1 114.8(7) . .
C5 N1 Mn1 125.1(6) . .
C1 N1 Mn1 119.7(6) . .
N1 C1 C2 122.3(10) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.9(11) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.7(10) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 115.5(9) . .
C5 C4 H4 122.2 . .
C3 C4 H4 122.2 . .
N1 C5 C4 126.7(8) . .
N1 C5 H5 116.6 . .
C4 C5 H5 116.6 . .
C10B N2 C6A 82.1(15) . .
C10B N2 C10A 52.2(13) . .
C6A N2 C10A 107.2(16) . .
C10B N2 C6B 109.2(12) . .
C6A N2 C6B 54.6(10) . .
C10A N2 C6B 87.6(13) . .
C10B N2 Mn4 131.1(9) . .
C6A N2 Mn4 116.4(14) . .
C10A N2 Mn4 136.4(13) . .
C6B N2 Mn4 118.4(9) . .
N2 C6A C7A 128(3) . .
N2 C6A H6A 115.8 . .
C7A C6A H6A 115.8 . .
C8 C7A C6A 128(3) . .
C8 C7A H7A 115.8 . .
C6A C7A H7A 115.8 . .
C9B C8 C7A 76.1(18) . .
C9B C8 C9A 50.7(15) . .
C7A C8 C9A 104(2) . .
C9B C8 C7B 102.5(18) . .
C7A C8 C7B 55.0(13) . .
C9A C8 C7B 85.2(16) . .
C9B C8 H8A 135.2 . .
C7A C8 H8A 127.9 . .
C9A C8 H8A 127.9 . .
C7B C8 H8A 122.3 . .
C9B C8 H8B 128.8 . .
C7A C8 H8B 130.5 . .
C9A C8 H8B 124.9 . .
C7B C8 H8B 128.8 . .
C8 C9A C10A 128(3) . .
C8 C9A H9A 115.9 . .
C10A C9A H9A 115.9 . .
N2 C10A C9A 123(2) . .
N2 C10A H10A 118.3 . .
C9A C10A H10A 118.3 . .
C7B C6B N2 123.2(15) . .
C7B C6B H6B 118.4 . .
N2 C6B H6B 118.4 . .
C6B C7B C8 126.9(18) . .
C6B C7B H7B 116.5 . .
C8 C7B H7B 116.5 . .
C8 C9B C10B 133(2) . .
C8 C9B H9B 113.5 . .
C10B C9B H9B 113.5 . .
N2 C10B C9B 125.0(16) . .
N2 C10B H10B 117.5 . .
C9B C10B H10B 117.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O1 C12 O2 126.0(8) . .
O1 C12 C11 120.0(8) . .
O2 C12 C11 113.9(8) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O4 C14 O3 122.0(6) . .
O4 C14 C13 118.4(6) . .
O3 C14 C13 119.5(6) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O6 C16 O5 125.0(8) . .
O6 C16 C15 118.3(7) . .
O5 C16 C15 116.6(8) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C18 O8 128.6(8) . .
O7 C18 C17 114.2(8) . .
O8 C18 C17 117.1(9) . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O10 C20 O9 123.3(6) . .
O10 C20 C19 117.9(6) . .
O9 C20 C19 118.8(6) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O11 C22 O12 123.7(8) . .
O11 C22 C21 119.8(8) . .
O12 C22 C21 116.5(7) . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O13 C24 O14 124.3(7) . .
O13 C24 C23 119.3(7) . .
O14 C24 C23 116.4(8) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O16 C26 O15 125.3(7) . .
O16 C26 C25 119.5(9) . .
O15 C26 C25 115.2(8) . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O18 C28 O17 125.2(6) . .
O18 C28 C27 120.7(6) . .
O17 C28 C27 114.1(7) . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O19 C30 O20 124.7(7) . .
O19 C30 C29 117.7(7) . .
O20 C30 C29 117.6(6) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O22 C32 O21 124.6(7) 15_665 .
O22 C32 C31 119.8(7) 15_665 .
O21 C32 C31 115.6(8) . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O24 C34 O23 123.5(7) . .
O24 C34 C33 121.9(7) . .
O23 C34 C33 114.6(7) . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O26 C36 O25 126.4(7) . .
O26 C36 C35 119.0(7) . .
O25 C36 C35 114.6(7) . .
O27 C37 C38 112.4(6) . .
O27 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
O27 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
C39 C38 C37 112.5(7) . .
C39 C38 H38A 109.1 . .
C37 C38 H38A 109.1 . .
C39 C38 H38B 109.1 . .
C37 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
O28 C39 C38 111.2(6) . .
O28 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
O28 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
O29 C40 C41 110.1(7) . .
O29 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
O29 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C42 C41 C40 111.9(6) . .
C42 C41 H41A 109.2 . .
C40 C41 H41A 109.2 . .
C42 C41 H41B 109.2 . .
C40 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
O30 C42 C41 113.3(6) . .
O30 C42 H42A 108.9 . .
C41 C42 H42A 108.9 . .
O30 C42 H42B 108.9 . .
C41 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
O31 C43 C44 111.7(7) . .
O31 C43 H43A 109.3 . .
C44 C43 H43A 109.3 . .
O31 C43 H43B 109.3 . .
C44 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
C43 C44 C45 113.1(7) . .
C43 C44 H44A 109.0 . .
C45 C44 H44A 109.0 . .
C43 C44 H44B 109.0 . .
C45 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
O32 C45 C44 108.5(7) . .
O32 C45 H45A 110.0 . .
C44 C45 H45A 110.0 . .
O32 C45 H45B 110.0 . .
C44 C45 H45B 110.0 . .
H45A C45 H45B 108.4 . .
O33 C46 C47 110.7(6) . .
O33 C46 H46A 109.5 . .
C47 C46 H46A 109.5 . .
O33 C46 H46B 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C48 C47 C46 115.5(6) . .
C48 C47 H47A 108.4 . .
C46 C47 H47A 108.4 . .
C48 C47 H47B 108.4 . .
C46 C47 H47B 108.4 . .
H47A C47 H47B 107.5 . .
O34 C48 C47 110.3(5) . .
O34 C48 H48A 109.6 . .
C47 C48 H48A 109.6 . .
O34 C48 H48B 109.6 . .
C47 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
O35 C49 C50 111.6(6) . .
O35 C49 H49A 109.3 . .
C50 C49 H49A 109.3 . .
O35 C49 H49B 109.3 . .
C50 C49 H49B 109.3 . .
H49A C49 H49B 108.0 . .
C49 C50 C51 114.9(6) . .
C49 C50 H50A 108.5 . .
C51 C50 H50A 108.5 . .
C49 C50 H50B 108.5 . .
C51 C50 H50B 108.5 . .
H50A C50 H50B 107.5 . .
O36 C51 C50 111.7(5) . .
O36 C51 H51A 109.3 . .
C50 C51 H51A 109.3 . .
O36 C51 H51B 109.3 . .
C50 C51 H51B 109.3 . .
H51A C51 H51B 107.9 . .
O37 C52 C53 112.1(8) . .
O37 C52 H52A 109.2 . .
C53 C52 H52A 109.2 . .
O37 C52 H52B 109.2 . .
C53 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
C54 C53 C52 109.1(9) . .
C54 C53 H53A 109.9 . .
C52 C53 H53A 109.9 . .
C54 C53 H53B 109.9 . .
C52 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
O38 C54 C53 114.0(7) . .
O38 C54 H54A 108.7 . .
C53 C54 H54A 108.7 . .
O38 C54 H54B 108.7 . .
C53 C54 H54B 108.7 . .
H54A C54 H54B 107.6 . .
C12 O1 Mn1 131.5(6) . .
C12 O2 Mn2 129.4(5) . .
C14 O3 Mn1 129.8(4) . .
C14 O3 Mn2 140.1(4) . .
Mn1 O3 Mn2 90.05(18) . .
C14 O4 Mn8 135.0(4) . .
C14 O4 Mn10 133.4(4) . .
Mn8 O4 Mn10 89.84(16) . .
C16 O5 Mn2 125.7(5) . .
C16 O6 Mn3 127.1(5) . .
C18 O7 Mn3 130.4(5) . .
C18 O8 Mn4 127.3(5) . .
C20 O9 Mn4 131.4(5) . .
C20 O9 Mn3 140.5(4) . .
Mn4 O9 Mn3 87.92(17) . .
C20 O10 Mn5 132.8(4) . .
C20 O10 Mn7 137.0(4) . .
Mn5 O10 Mn7 90.20(18) . .
C22 O11 Mn4 134.4(6) . .
C22 O12 Mn5 135.2(5) . .
C24 O13 Mn5 130.3(5) . .
C24 O14 Mn11 138.2(5) . .
C24 O14 Mn6 121.7(5) . .
Mn11 O14 Mn6 95.41(17) . .
C26 O15 Mn6 131.0(5) . .
C26 O16 Mn11 133.0(5) . .
C28 O17 Mn6 121.4(4) . .
C28 O17 Mn11 133.1(4) . .
Mn6 O17 Mn11 99.46(18) . .
C28 O18 Mn7 130.1(4) . .
C30 O19 Mn8 131.4(5) . .
C30 O20 Mn9 121.0(4) . .
C30 O20 Mn11 134.2(4) . 15_665
Mn9 O20 Mn11 98.09(19) . 15_665
C32 O21 Mn9 131.2(5) . .
C32 O22 Mn11 132.8(5) 16_645 .
C34 O23 Mn11 137.7(5) . 15_665
C34 O23 Mn9 122.4(4) . .
Mn11 O23 Mn9 96.64(19) 15_665 .
C34 O24 Mn10 130.3(5) . .
C36 O25 Mn10 133.8(4) . .
C36 O26 Mn1 133.5(5) . .
C37 O27 Mn2 119.6(4) . .
C37 O27 Mn1 125.4(4) . .
Mn2 O27 Mn1 107.1(2) . .
C39 O28 Mn2 123.9(4) . .
C39 O28 Mn3 121.9(4) . .
Mn2 O28 Mn3 99.5(2) . .
C40 O29 Mn3 123.5(4) . .
C40 O29 Mn2 122.3(5) . .
Mn3 O29 Mn2 99.1(2) . .
C42 O30 Mn3 121.2(5) . .
C42 O30 Mn4 121.9(4) . .
Mn3 O30 Mn4 108.3(2) . .
C43 O31 Mn5 121.9(5) . .
C43 O31 Mn4 118.8(5) . .
Mn5 O31 Mn4 118.2(3) . .
C45 O32 Mn6 122.7(5) . .
C45 O32 Mn5 125.2(5) . .
Mn6 O32 Mn5 95.4(2) . .
C46 O33 Mn7 119.8(4) . .
C46 O33 Mn6 126.8(4) . .
Mn7 O33 Mn6 91.29(17) . .
C48 O34 Mn7 121.4(4) . .
C48 O34 Mn8 121.3(4) . .
Mn7 O34 Mn8 99.94(18) . .
C49 O35 Mn8 120.1(4) . .
C49 O35 Mn7 121.3(4) . .
Mn8 O35 Mn7 100.87(19) . .
C51 O36 Mn8 121.5(4) . .
C51 O36 Mn9 123.8(4) . .
Mn8 O36 Mn9 91.10(17) . .
C52 O37 Mn9 129.8(5) . .
C52 O37 Mn10 130.1(5) . .
Mn9 O37 Mn10 96.5(2) . .
C54 O38 Mn10 117.9(4) . .
C54 O38 Mn1 117.7(4) . .
Mn10 O38 Mn1 118.9(2) . .
Mn6 O39 Mn5 98.7(2) . .
Mn6 O39 Mn7 100.7(2) . .
Mn5 O39 Mn7 115.9(2) . .
Mn9 O40 Mn10 98.86(19) . .
Mn9 O40 Mn8 98.50(18) . .
Mn10 O40 Mn8 115.5(2) . .
O38 Mn1 O26 88.70(19) . .
O38 Mn1 O1 90.6(2) . .
O26 Mn1 O1 177.6(2) . .
O38 Mn1 O27 171.87(18) . .
O26 Mn1 O27 97.72(18) . .
O1 Mn1 O27 82.82(19) . .
O38 Mn1 N1 97.0(2) . .
O26 Mn1 N1 93.2(2) . .
O1 Mn1 N1 89.1(2) . .
O27 Mn1 N1 87.6(2) . .
O38 Mn1 O3 97.05(17) . .
O26 Mn1 O3 93.57(18) . .
O1 Mn1 O3 84.3(2) . .
O27 Mn1 O3 77.64(17) . .
N1 Mn1 O3 164.5(2) . .
O27 Mn2 O28 93.0(2) . .
O27 Mn2 O29 168.0(2) . .
O28 Mn2 O29 78.65(19) . .
O27 Mn2 O2 95.5(2) . .
O28 Mn2 O2 171.4(2) . .
O29 Mn2 O2 92.7(2) . .
O27 Mn2 O5 98.9(2) . .
O28 Mn2 O5 90.93(19) . .
O29 Mn2 O5 89.97(19) . .
O2 Mn2 O5 89.2(2) . .
O27 Mn2 O3 81.09(18) . .
O28 Mn2 O3 96.19(17) . .
O29 Mn2 O3 91.13(17) . .
O2 Mn2 O3 83.67(18) . .
O5 Mn2 O3 172.87(18) . .
O27 Mn2 Mn3 132.97(15) . .
O28 Mn2 Mn3 40.38(13) . .
O29 Mn2 Mn3 40.45(13) . .
O2 Mn2 Mn3 131.33(16) . .
O5 Mn2 Mn3 80.40(15) . .
O3 Mn2 Mn3 104.89(12) . .
O30 Mn3 O28 169.56(19) . .
O30 Mn3 O29 93.9(2) . .
O28 Mn3 O29 78.42(18) . .
O30 Mn3 O7 95.2(2) . .
O28 Mn3 O7 92.2(2) . .
O29 Mn3 O7 170.6(2) . .
O30 Mn3 O6 95.5(2) . .
O28 Mn3 O6 91.4(2) . .
O29 Mn3 O6 88.6(2) . .
O7 Mn3 O6 92.8(2) . .
O30 Mn3 O9 80.42(19) . .
O28 Mn3 O9 93.13(17) . .
O29 Mn3 O9 95.12(17) . .
O7 Mn3 O9 84.18(19) . .
O6 Mn3 O9 174.65(19) . .
O30 Mn3 Mn2 133.79(17) . .
O28 Mn3 Mn2 40.12(13) . .
O29 Mn3 Mn2 40.47(14) . .
O7 Mn3 Mn2 130.74(16) . .
O6 Mn3 Mn2 79.87(15) . .
O9 Mn3 Mn2 105.45(11) . .
O30 Mn3 Mn4 38.50(16) . .
O28 Mn3 Mn4 137.15(14) . .
O29 Mn3 Mn4 107.40(15) . .
O7 Mn3 Mn4 78.67(16) . .
O6 Mn3 Mn4 130.44(16) . .
O9 Mn3 Mn4 44.65(11) . .
Mn2 Mn3 Mn4 140.65(5) . .
O31 Mn4 O30 174.1(2) . .
O31 Mn4 O11 88.6(2) . .
O30 Mn4 O11 93.6(2) . .
O31 Mn4 O8 90.5(2) . .
O30 Mn4 O8 87.0(2) . .
O11 Mn4 O8 176.5(2) . .
O31 Mn4 N2 92.4(3) . .
O30 Mn4 N2 93.2(3) . .
O11 Mn4 N2 87.7(3) . .
O8 Mn4 N2 95.8(3) . .
O31 Mn4 O9 96.27(19) . .
O30 Mn4 O9 78.12(18) . .
O11 Mn4 O9 92.58(19) . .
O8 Mn4 O9 84.11(18) . .
N2 Mn4 O9 171.3(3) . .
O31 Mn4 Mn3 140.83(14) . .
O30 Mn4 Mn3 33.22(13) . .
O11 Mn4 Mn3 104.77(17) . .
O8 Mn4 Mn3 73.87(15) . .
N2 Mn4 Mn3 124.2(2) . .
O9 Mn4 Mn3 47.43(12) . .
O31 Mn5 O39 173.6(2) . .
O31 Mn5 O32 93.7(2) . .
O39 Mn5 O32 80.37(19) . .
O31 Mn5 O12 96.0(2) . .
O39 Mn5 O12 90.0(2) . .
O32 Mn5 O12 169.6(2) . .
O31 Mn5 O13 91.0(2) . .
O39 Mn5 O13 91.42(19) . .
O32 Mn5 O13 88.5(2) . .
O12 Mn5 O13 87.9(2) . .
O31 Mn5 O10 99.93(19) . .
O39 Mn5 O10 77.80(17) . .
O32 Mn5 O10 91.73(19) . .
O12 Mn5 O10 89.98(19) . .
O13 Mn5 O10 169.02(18) . .
O31 Mn5 Mn6 134.90(18) . .
O39 Mn5 Mn6 39.89(14) . .
O32 Mn5 Mn6 42.14(14) . .
O12 Mn5 Mn6 127.58(15) . .
O13 Mn5 Mn6 80.97(14) . .
O10 Mn5 Mn6 91.82(13) . .
O39 Mn6 O15 173.1(2) . .
O39 Mn6 O32 82.2(2) . .
O15 Mn6 O32 93.6(2) . .
O39 Mn6 O17 92.69(18) . .
O15 Mn6 O17 92.3(2) . .
O32 Mn6 O17 169.76(19) . .
O39 Mn6 O33 79.41(18) . .
O15 Mn6 O33 95.2(2) . .
O32 Mn6 O33 90.32(18) . .
O17 Mn6 O33 97.49(17) . .
O39 Mn6 O14 91.41(18) . .
O15 Mn6 O14 94.2(2) . .
O32 Mn6 O14 91.48(18) . .
O17 Mn6 O14 79.74(17) . .
O33 Mn6 O14 170.32(17) . .
O39 Mn6 Mn5 41.44(13) . .
O15 Mn6 Mn5 135.49(16) . .
O32 Mn6 Mn5 42.46(15) . .
O17 Mn6 Mn5 130.06(13) . .
O33 Mn6 Mn5 92.34(13) . .
O14 Mn6 Mn5 82.61(12) . .
O39 Mn6 Mn7 40.41(13) . .
O15 Mn6 Mn7 135.03(16) . .
O32 Mn6 Mn7 93.25(15) . .
O17 Mn6 Mn7 88.47(13) . .
O33 Mn6 Mn7 40.39(12) . .
O14 Mn6 Mn7 129.97(12) . .
Mn5 Mn6 Mn7 68.56(4) . .
O33 Mn7 O39 85.71(19) . .
O33 Mn7 O34 96.20(18) . .
O39 Mn7 O34 177.9(2) . .
O33 Mn7 O35 174.75(19) . .
O39 Mn7 O35 99.14(18) . .
O34 Mn7 O35 78.98(17) . .
O33 Mn7 O18 85.82(18) . .
O39 Mn7 O18 84.01(18) . .
O34 Mn7 O18 96.93(18) . .
O35 Mn7 O18 92.65(17) . .
O33 Mn7 O10 91.25(18) . .
O39 Mn7 O10 76.06(17) . .
O34 Mn7 O10 103.03(17) . .
O35 Mn7 O10 91.87(17) . .
O18 Mn7 O10 160.02(17) . .
O33 Mn7 Mn6 48.33(13) . .
O39 Mn7 Mn6 38.91(14) . .
O34 Mn7 Mn6 143.14(13) . .
O35 Mn7 Mn6 135.92(13) . .
O18 Mn7 Mn6 73.98(13) . .
O10 Mn7 Mn6 89.34(12) . .
O33 Mn7 Mn8 135.68(14) . .
O39 Mn7 Mn8 137.78(14) . .
O34 Mn7 Mn8 40.49(12) . .
O35 Mn7 Mn8 39.22(12) . .
O18 Mn7 Mn8 90.32(13) . .
O10 Mn7 Mn8 105.32(12) . .
Mn6 Mn7 Mn8 163.92(5) . .
O40 Mn9 O37 81.41(18) . .
O40 Mn9 O21 172.1(2) . .
O37 Mn9 O21 92.08(19) . .
O40 Mn9 O20 94.88(18) . .
O37 Mn9 O20 173.24(18) . .
O21 Mn9 O20 92.03(19) . .
O40 Mn9 O36 80.90(16) . .
O37 Mn9 O36 88.93(18) . .
O21 Mn9 O36 94.60(18) . .
O20 Mn9 O36 96.09(18) . .
O40 Mn9 O23 90.40(17) . .
O37 Mn9 O23 93.88(19) . .
O21 Mn9 O23 94.51(18) . .
O20 Mn9 O23 80.44(18) . .
O36 Mn9 O23 170.36(17) . .
O40 Mn9 Mn10 41.06(13) . .
O37 Mn9 Mn10 41.81(13) . .
O21 Mn9 Mn10 133.33(15) . .
O20 Mn9 Mn10 133.15(13) . .
O36 Mn9 Mn10 91.74(12) . .
O23 Mn9 Mn10 84.29(13) . .
O40 Mn9 Mn8 41.51(12) . .
O37 Mn9 Mn8 93.07(14) . .
O21 Mn9 Mn8 135.28(14) . .
O20 Mn9 Mn8 87.77(13) . .
O36 Mn9 Mn8 41.19(11) . .
O23 Mn9 Mn8 129.33(13) . .
Mn10 Mn9 Mn8 68.75(4) . .
O36 Mn8 O35 96.03(18) . .
O36 Mn8 O40 85.75(17) . .
O35 Mn8 O40 177.99(19) . .
O36 Mn8 O34 174.37(18) . .
O35 Mn8 O34 78.76(17) . .
O40 Mn8 O34 99.43(17) . .
O36 Mn8 O19 87.61(18) . .
O35 Mn8 O19 93.47(17) . .
O40 Mn8 O19 85.65(17) . .
O34 Mn8 O19 90.56(17) . .
O36 Mn8 O4 91.03(18) . .
O35 Mn8 O4 103.81(17) . .
O40 Mn8 O4 77.06(16) . .
O34 Mn8 O4 92.29(17) . .
O19 Mn8 O4 162.71(16) . .
O36 Mn8 Mn9 47.71(12) . .
O35 Mn8 Mn9 141.45(13) . .
O40 Mn8 Mn9 39.99(12) . .
O34 Mn8 Mn9 136.69(13) . .
O19 Mn8 Mn9 75.13(12) . .
O4 Mn8 Mn9 91.26(11) . .
O36 Mn8 Mn7 134.94(13) . .
O35 Mn8 Mn7 39.91(13) . .
O40 Mn8 Mn7 138.16(13) . .
O34 Mn8 Mn7 39.57(12) . .
O19 Mn8 Mn7 86.77(12) . .
O4 Mn8 Mn7 106.12(11) . .
Mn9 Mn8 Mn7 161.79(5) . .
O38 Mn10 O40 171.64(19) . .
O38 Mn10 O37 93.6(2) . .
O40 Mn10 O37 80.36(19) . .
O38 Mn10 O25 95.6(2) . .
O40 Mn10 O25 90.67(19) . .
O37 Mn10 O25 170.6(2) . .
O38 Mn10 O24 96.85(19) . .
O40 Mn10 O24 88.72(17) . .
O37 Mn10 O24 87.12(18) . .
O25 Mn10 O24 89.88(18) . .
O38 Mn10 O4 97.20(18) . .
O40 Mn10 O4 77.37(16) . .
O37 Mn10 O4 92.45(17) . .
O25 Mn10 O4 88.30(17) . .
O24 Mn10 O4 165.95(18) . .
O38 Mn10 Mn9 134.99(16) . .
O40 Mn10 Mn9 40.08(12) . .
O37 Mn10 Mn9 41.72(14) . .
O25 Mn10 Mn9 128.91(14) . .
O24 Mn10 Mn9 78.93(13) . .
O4 Mn10 Mn9 91.41(11) . .
O22 Mn11 O16 91.7(2) . .
O22 Mn11 O14 171.05(18) . .
O16 Mn11 O14 88.32(18) . .
O22 Mn11 O23 86.77(18) . 16_645
O16 Mn11 O23 102.96(18) . 16_645
O14 Mn11 O23 101.95(17) . 16_645
O22 Mn11 O17 94.58(17) . .
O16 Mn11 O17 84.84(17) . .
O14 Mn11 O17 76.51(16) . .
O23 Mn11 O17 172.06(16) 16_645 .
O22 Mn11 O20 87.80(18) . 16_645
O16 Mn11 O20 178.15(19) . 16_645
O14 Mn11 O20 92.48(16) . 16_645
O23 Mn11 O20 75.24(16) 16_645 16_645
O17 Mn11 O20 96.97(15) . 16_645
O41 Cl O41 108.3(4) 2_755 16_645
O41 Cl O41 111.8(7) 2_755 .
O41 Cl O41 108.3(4) 16_645 .
O41 Cl O41 108.3(4) 2_755 15_665
O41 Cl O41 111.8(7) 16_645 15_665
O41 Cl O41 108.3(4) . 15_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.318(9) .
N1 C1 1.377(10) .
N1 Mn1 2.214(6) .
C1 C2 1.381(13) .
C1 H1 0.9300 .
C2 C3 1.312(14) .
C2 H2 0.9300 .
C3 C4 1.405(13) .
C3 H3 0.9300 .
C4 C5 1.370(11) .
C4 H4 0.9300 .
C5 H5 0.9300 .
N2 C10B 1.292(9) .
N2 C6A 1.30(3) .
N2 C10A 1.402(10) .
N2 C6B 1.409(10) .
N2 Mn4 2.257(8) .
C6A C7A 1.397(10) .
C6A H6A 0.9300 .
C7A C8 1.354(19) .
C7A H7A 0.9300 .
C8 C9B 1.304(16) .
C8 C9A 1.379(9) .
C8 C7B 1.440(9) .
C8 H8A 0.9300 .
C8 H8B 0.9300 .
C9A C10A 1.422(9) .
C9A H9A 0.9300 .
C10A H10A 0.9300 .
C6B C7B 1.411(16) .
C6B H6B 0.9300 .
C7B H7B 0.9300 .
C9B C10B 1.414(9) .
C9B H9B 0.9300 .
C10B H10B 0.9300 .
C11 C12 1.507(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O1 1.219(9) .
C12 O2 1.306(9) .
C13 C14 1.512(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O4 1.252(7) .
C14 O3 1.284(8) .
C15 C16 1.497(11) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O6 1.236(9) .
C16 O5 1.260(9) .
C17 C18 1.511(11) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O7 1.252(9) .
C18 O8 1.255(9) .
C19 C20 1.518(9) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O10 1.234(8) .
C20 O9 1.267(7) .
C21 C22 1.501(11) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O11 1.259(9) .
C22 O12 1.268(9) .
C23 C24 1.522(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O13 1.224(9) .
C24 O14 1.304(9) .
C25 C26 1.515(10) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O16 1.259(9) .
C26 O15 1.263(9) .
C27 C28 1.495(9) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O18 1.216(8) .
C28 O17 1.317(8) .
C29 C30 1.497(9) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O19 1.242(7) .
C30 O20 1.296(8) .
C31 C32 1.479(10) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 O22 1.249(9) 15_665
C32 O21 1.283(8) .
C33 C34 1.518(9) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O24 1.215(8) .
C34 O23 1.318(9) .
C35 C36 1.486(9) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O26 1.220(8) .
C36 O25 1.285(8) .
C37 O27 1.422(8) .
C37 C38 1.496(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.495(9) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O28 1.435(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O29 1.447(8) .
C40 C41 1.527(11) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.525(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O30 1.402(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O31 1.413(9) .
C43 C44 1.534(12) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.556(11) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 O32 1.442(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O33 1.450(7) .
C46 C47 1.521(9) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.486(9) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 O34 1.449(7) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O35 1.470(7) .
C49 C50 1.503(9) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.515(9) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O36 1.430(7) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 O37 1.344(10) .
C52 C53 1.510(12) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.455(12) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O38 1.441(9) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
O1 Mn1 2.158(5) .
O2 Mn2 1.948(5) .
O3 Mn1 2.224(5) .
O3 Mn2 2.358(5) .
O4 Mn8 2.297(5) .
O4 Mn10 2.300(4) .
O5 Mn2 2.149(5) .
O6 Mn3 2.152(5) .
O7 Mn3 1.947(5) .
O8 Mn4 2.139(6) .
O9 Mn4 2.270(5) .
O9 Mn3 2.379(5) .
O10 Mn5 2.260(5) .
O10 Mn7 2.330(5) .
O11 Mn4 2.120(6) .
O12 Mn5 1.961(5) .
O13 Mn5 2.182(5) .
O14 Mn11 2.148(5) .
O14 Mn6 2.272(4) .
O15 Mn6 1.927(5) .
O16 Mn11 2.118(5) .
O17 Mn6 1.998(4) .
O17 Mn11 2.282(4) .
O18 Mn7 2.234(5) .
O19 Mn8 2.158(4) .
O20 Mn9 2.019(5) .
O20 Mn11 2.293(4) 15_665
O21 Mn9 1.938(5) .
O22 C32 1.249(9) 16_645
O22 Mn11 2.108(5) .
O23 Mn11 2.170(5) 15_665
O23 Mn9 2.197(5) .
O24 Mn10 2.221(5) .
O25 Mn10 1.947(5) .
O26 Mn1 2.144(5) .
O27 Mn2 1.845(5) .
O27 Mn1 2.178(5) .
O28 Mn2 1.928(4) .
O28 Mn3 1.938(4) .
O29 Mn3 1.939(4) .
O29 Mn2 1.939(5) .
O30 Mn3 1.862(5) .
O30 Mn4 2.116(5) .
O31 Mn5 1.854(5) .
O31 Mn4 2.111(5) .
O32 Mn6 1.931(5) .
O32 Mn5 1.943(5) .
O33 Mn7 1.885(4) .
O33 Mn6 2.173(4) .
O34 Mn7 1.930(4) .
O34 Mn8 1.967(4) .
O35 Mn8 1.921(4) .
O35 Mn7 1.950(4) .
O36 Mn8 1.897(4) .
O36 Mn9 2.130(4) .
O37 Mn9 1.923(5) .
O37 Mn10 1.926(4) .
O38 Mn10 1.861(5) .
O38 Mn1 2.135(4) .
O39 Mn6 1.859(5) .
O39 Mn5 1.918(4) .
O39 Mn7 1.918(4) .
O40 Mn9 1.871(4) .
O40 Mn10 1.909(4) .
O40 Mn8 1.929(4) .
Mn2 Mn3 2.9504(16) .
Mn3 Mn4 3.2277(17) .
Mn5 Mn6 2.8651(16) .
Mn6 Mn7 2.9078(15) .
Mn7 Mn8 2.9843(14) .
Mn9 Mn10 2.8709(14) .
Mn9 Mn8 2.8792(14) .
Mn11 O23 2.169(5) 16_645
Mn11 O20 2.293(4) 16_645
Cl O41 1.367(6) 2_755
Cl O41 1.367(6) 16_645
Cl O41 1.367(6) .
Cl O41 1.367(6) 15_665
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 0.001 0.000 1660 291 ' '
2 -0.039 0.250 0.250 1660 293 ' '
3 0.000 0.750 0.375 855 133 ' '
4 0.020 0.750 0.750 1660 293 ' '
5 0.000 0.250 0.625 855 134 ' '
6 0.096 0.500 0.112 8 1 ' '
7 0.096 0.000 0.888 8 1 ' '
8 0.120 0.433 0.429 7 1 ' '
9 0.120 0.933 0.571 6 1 ' '
10 0.192 0.630 0.178 9 2 ' '
11 0.192 0.130 0.822 9 2 ' '
12 0.250 0.154 0.138 8 1 ' '
13 0.501 0.750 0.125 852 134 ' '
14 0.250 0.346 0.362 8 1 ' '
15 0.250 0.846 0.638 8 1 ' '
16 0.501 0.250 0.875 852 133 ' '
17 0.250 0.654 0.862 8 1 ' '
18 0.317 0.870 0.321 7 1 ' '
19 0.317 0.370 0.679 7 0 ' '
20 0.500 0.840 0.500 1660 291 ' '
21 0.380 0.067 0.071 7 1 ' '
22 0.380 0.567 0.929 7 1 ' '
23 0.404 0.000 0.388 8 1 ' '
24 0.404 0.500 0.612 8 1 ' '
25 0.596 0.500 0.388 8 1 ' '
26 0.596 0.000 0.612 8 1 ' '
27 0.620 0.433 0.071 6 1 ' '
28 0.620 0.933 0.929 7 1 ' '
29 0.683 0.630 0.321 6 1 ' '
30 0.683 0.130 0.679 7 1 ' '
31 0.750 0.346 0.138 8 1 ' '
32 0.750 0.154 0.362 8 1 ' '
33 0.750 0.654 0.638 8 1 ' '
34 0.750 0.846 0.862 8 1 ' '
35 0.817 0.870 0.179 7 0 ' '
36 0.817 0.370 0.821 7 1 ' '
37 0.880 0.067 0.429 7 1 ' '
38 0.880 0.567 0.571 7 1 ' '
39 0.904 0.000 0.112 8 1 ' '
40 0.904 0.500 0.888 8 1 ' '
