#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315481.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_4315481
loop_
_publ_author_name
'Constantinos C. Stoumpos'
'Ross Inglis'
'Olivier Roubeau'
'Harikleia Sartzi'
'Alexandros A. Kitos'
'Constantinos J. Milios'
'Guillem Aromí'
'Anastasios J. Tasiopoulos'
'Vasilios Nastopoulos'
'Euan K. Brechin'
'Spyros P. Perlepes'
_publ_section_title
;
 Rare Oxidation-State Combinations and Unusual Structural Motifs in
 Hexanuclear Mn Complexes Using 2-Pyridyloximate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4388
_journal_page_last               4390
_journal_paper_doi               10.1021/ic100089y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C90 H66 Mn6 N8 O18, 3(C H2 Cl2), I3'
_chemical_formula_sum            'C93 H72 Cl6 I3 Mn6 N8 O18'
_chemical_formula_weight         2512.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.943(3)
_cell_angle_beta                 107.534(3)
_cell_angle_gamma                112.724(4)
_cell_formula_units_Z            2
_cell_length_a                   14.9607(7)
_cell_length_b                   18.1375(7)
_cell_length_c                   21.3866(8)
_cell_measurement_reflns_used    28236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3613
_cell_measurement_theta_min      2.9867
_cell_volume                     4784.7(4)
_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
'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 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         7.044
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         16755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0714
_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)+(0.0912P)²+62.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                12607
_reflns_number_total             16755
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100089y_si_002.cif
_cod_data_source_block           ak45b
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4784.7(3)
_cod_database_code               4315481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3522(7) 0.3918(6) 0.4891(5) 0.027(2) Uani 1 1 d . . .
H1 H 0.4098 0.4430 0.4973 0.032 Uiso 1 1 calc R . .
C2 C 0.2803(7) 0.3946(6) 0.5174(5) 0.026(2) Uani 1 1 d . . .
H2 H 0.2899 0.4464 0.5438 0.032 Uiso 1 1 calc R . .
C3 C 0.1949(7) 0.3190(6) 0.5054(5) 0.0225(19) Uani 1 1 d . . .
H3 H 0.1456 0.3184 0.5237 0.027 Uiso 1 1 calc R . .
C4 C 0.1838(7) 0.2431(6) 0.4651(5) 0.0217(19) Uani 1 1 d . . .
H4 H 0.1255 0.1912 0.4547 0.026 Uiso 1 1 calc R . .
C5 C 0.2590(7) 0.2459(5) 0.4412(4) 0.0197(18) Uani 1 1 d . . .
C6 C 0.2541(7) 0.1673(5) 0.3982(4) 0.0162(17) Uani 1 1 d . . .
C7 C 0.1640(7) 0.0772(6) 0.3761(5) 0.0221(19) Uani 1 1 d . . .
C8 C 0.1430(7) 0.0456(6) 0.4255(5) 0.0218(19) Uani 1 1 d . . .
H8 H 0.1789 0.0799 0.4725 0.026 Uiso 1 1 calc R . .
C9 C 0.0660(7) -0.0399(5) 0.4045(5) 0.025(2) Uani 1 1 d . . .
H9 H 0.0520 -0.0625 0.4382 0.030 Uiso 1 1 calc R . .
C10 C 0.0113(8) -0.0907(6) 0.3354(5) 0.029(2) Uani 1 1 d . . .
H10 H -0.0420 -0.1462 0.3219 0.035 Uiso 1 1 calc R . .
C11 C 0.0366(8) -0.0580(6) 0.2852(5) 0.028(2) Uani 1 1 d . . .
H11 H 0.0019 -0.0923 0.2382 0.034 Uiso 1 1 calc R . .
C12 C 0.1149(7) 0.0275(6) 0.3064(5) 0.024(2) Uani 1 1 d . . .
H12 H 0.1331 0.0498 0.2737 0.028 Uiso 1 1 calc R . .
C13 C 0.3332(7) 0.3476(5) 0.0705(4) 0.0211(19) Uani 1 1 d . . .
H13 H 0.3849 0.3514 0.0538 0.025 Uiso 1 1 calc R . .
C14 C 0.2588(8) 0.3710(6) 0.0389(5) 0.027(2) Uani 1 1 d . . .
H14 H 0.2607 0.3902 0.0017 0.032 Uiso 1 1 calc R . .
C15 C 0.1811(9) 0.3656(7) 0.0631(5) 0.035(2) Uani 1 1 d . . .
H15 H 0.1299 0.3811 0.0430 0.042 Uiso 1 1 calc R . .
C16 C 0.1831(8) 0.3363(6) 0.1182(5) 0.028(2) Uani 1 1 d . . .
H16 H 0.1324 0.3321 0.1359 0.033 Uiso 1 1 calc R . .
C17 C 0.2575(7) 0.3137(5) 0.1469(4) 0.0155(17) Uani 1 1 d . . .
C18 C 0.2600(6) 0.2783(5) 0.2052(4) 0.0119(16) Uani 1 1 d . . .
C19 C 0.1861(6) 0.2705(5) 0.2394(4) 0.0144(17) Uani 1 1 d . . .
C20 C 0.1926(7) 0.3427(5) 0.2822(4) 0.0185(18) Uani 1 1 d . . .
H20 H 0.2404 0.3970 0.2869 0.022 Uiso 1 1 calc R . .
C21 C 0.1269(7) 0.3326(6) 0.3177(5) 0.0221(19) Uani 1 1 d . . .
H21 H 0.1316 0.3804 0.3468 0.026 Uiso 1 1 calc R . .
C22 C 0.0546(7) 0.2520(6) 0.3099(5) 0.0214(19) Uani 1 1 d . . .
H22 H 0.0105 0.2455 0.3335 0.026 Uiso 1 1 calc R . .
C23 C 0.0484(7) 0.1817(6) 0.2673(5) 0.024(2) Uani 1 1 d . . .
H23 H -0.0006 0.1274 0.2617 0.028 Uiso 1 1 calc R . .
C24 C 0.1143(7) 0.1906(5) 0.2325(4) 0.0181(18) Uani 1 1 d . . .
H24 H 0.1100 0.1424 0.2043 0.022 Uiso 1 1 calc R . .
C25 C 0.4654(7) -0.0937(5) 0.1028(4) 0.0186(18) Uani 1 1 d . . .
H25 H 0.5386 -0.0690 0.1278 0.022 Uiso 1 1 calc R . .
C26 C 0.4111(8) -0.1746(6) 0.0489(5) 0.024(2) Uani 1 1 d . . .
H26 H 0.4475 -0.2031 0.0383 0.029 Uiso 1 1 calc R . .
C27 C 0.3044(7) -0.2089(6) 0.0136(4) 0.024(2) Uani 1 1 d . . .
H27 H 0.2672 -0.2614 -0.0225 0.028 Uiso 1 1 calc R . .
C28 C 0.2494(7) -0.1671(5) 0.0305(4) 0.0189(18) Uani 1 1 d . . .
H28 H 0.1758 -0.1917 0.0068 0.023 Uiso 1 1 calc R . .
C29 C 0.3068(7) -0.0876(5) 0.0835(4) 0.0179(18) Uani 1 1 d . . .
C30 C 0.2551(7) -0.0399(5) 0.1080(4) 0.0168(18) Uani 1 1 d . . .
C31 C 0.1381(6) -0.0708(5) 0.0732(4) 0.0151(17) Uani 1 1 d . . .
C32 C 0.0927(7) -0.0790(6) 0.0042(4) 0.023(2) Uani 1 1 d . . .
H32 H 0.1341 -0.0688 -0.0212 0.028 Uiso 1 1 calc R . .
C33 C -0.0143(7) -0.1023(6) -0.0275(5) 0.025(2) Uani 1 1 d . . .
H33 H -0.0434 -0.1048 -0.0734 0.029 Uiso 1 1 calc R . .
C34 C -0.0784(7) -0.1217(6) 0.0080(5) 0.027(2) Uani 1 1 d . . .
H34 H -0.1506 -0.1388 -0.0135 0.033 Uiso 1 1 calc R . .
C35 C -0.0316(8) -0.1150(7) 0.0771(5) 0.031(2) Uani 1 1 d . . .
H35 H -0.0734 -0.1291 0.1018 0.037 Uiso 1 1 calc R . .
C36 C 0.0758(8) -0.0880(6) 0.1093(5) 0.025(2) Uani 1 1 d . . .
H36 H 0.1062 -0.0814 0.1562 0.029 Uiso 1 1 calc R . .
C37 C 0.7023(7) 0.1120(6) 0.5395(4) 0.0172(17) Uani 1 1 d . . .
H37 H 0.7521 0.1677 0.5687 0.021 Uiso 1 1 calc R . .
C38 C 0.6951(7) 0.0467(6) 0.5655(5) 0.0202(19) Uani 1 1 d . . .
H38 H 0.7391 0.0589 0.6115 0.024 Uiso 1 1 calc R . .
C39 C 0.6233(7) -0.0357(6) 0.5237(5) 0.022(2) Uani 1 1 d . . .
H39 H 0.6177 -0.0800 0.5408 0.027 Uiso 1 1 calc R . .
C40 C 0.5588(7) -0.0523(6) 0.4553(5) 0.0186(18) Uani 1 1 d . . .
H40 H 0.5090 -0.1078 0.4256 0.022 Uiso 1 1 calc R . .
C41 C 0.5704(6) 0.0167(5) 0.4319(4) 0.0128(16) Uani 1 1 d . . .
C42 C 0.5013(7) 0.0044(5) 0.3592(4) 0.0144(17) Uani 1 1 d . . .
C43 C 0.4416(7) -0.0790(5) 0.3014(4) 0.0182(18) Uani 1 1 d . . .
C44 C 0.4903(9) -0.1265(6) 0.2875(5) 0.030(2) Uani 1 1 d . . .
H44 H 0.5609 -0.1084 0.3161 0.036 Uiso 1 1 calc R . .
C45 C 0.4323(10) -0.2031(7) 0.2292(6) 0.040(3) Uani 1 1 d . . .
H45 H 0.4654 -0.2351 0.2192 0.048 Uiso 1 1 calc R . .
C46 C 0.3284(12) -0.2306(7) 0.1875(6) 0.052(4) Uani 1 1 d . . .
H46 H 0.2912 -0.2806 0.1487 0.063 Uiso 1 1 calc R . .
C47 C 0.2786(9) -0.1843(6) 0.2029(5) 0.037(3) Uani 1 1 d . . .
H47 H 0.2069 -0.2044 0.1755 0.044 Uiso 1 1 calc R . .
C48 C 0.3335(8) -0.1088(5) 0.2582(4) 0.026(2) Uani 1 1 d . . .
H48 H 0.2996 -0.0772 0.2673 0.031 Uiso 1 1 calc R . .
C49 C 0.8673(6) 0.4607(5) 0.5146(4) 0.0128(16) Uani 1 1 d . . .
C50 C 0.9237(7) 0.4669(5) 0.5826(4) 0.0166(17) Uani 1 1 d . . .
H50 H 0.9030 0.4196 0.5963 0.020 Uiso 1 1 calc R . .
C51 C 1.0105(7) 0.5438(6) 0.6292(4) 0.0206(19) Uani 1 1 d . . .
H51 H 1.0460 0.5484 0.6749 0.025 Uiso 1 1 calc R . .
C52 C 1.0443(7) 0.6126(6) 0.6091(5) 0.024(2) Uani 1 1 d . . .
H52 H 1.1043 0.6633 0.6403 0.029 Uiso 1 1 calc R . .
C53 C 0.9889(7) 0.6071(5) 0.5412(5) 0.0191(18) Uani 1 1 d . . .
H53 H 1.0110 0.6546 0.5277 0.023 Uiso 1 1 calc R . .
C54 C 0.9010(6) 0.5307(5) 0.4941(4) 0.0145(17) Uani 1 1 d . . .
H54 H 0.8648 0.5267 0.4488 0.017 Uiso 1 1 calc R . .
C55 C 0.7769(6) 0.3779(5) 0.4640(4) 0.0133(16) Uani 1 1 d . . .
C56 C 0.7682(6) 0.1131(5) 0.3472(4) 0.0132(16) Uani 1 1 d . . .
C57 C 0.8382(7) 0.1605(5) 0.4167(4) 0.0175(18) Uani 1 1 d . . .
H57 H 0.8389 0.2097 0.4401 0.021 Uiso 1 1 calc R . .
C58 C 0.9075(7) 0.1326(6) 0.4508(5) 0.026(2) Uani 1 1 d . . .
H58 H 0.9561 0.1644 0.4970 0.031 Uiso 1 1 calc R . .
C59 C 0.9052(8) 0.0605(7) 0.4178(5) 0.033(2) Uani 1 1 d . . .
H59 H 0.9499 0.0416 0.4419 0.040 Uiso 1 1 calc R . .
C60 C 0.8363(9) 0.0141(7) 0.3478(5) 0.035(2) Uani 1 1 d . . .
H60 H 0.8366 -0.0345 0.3245 0.042 Uiso 1 1 calc R . .
C61 C 0.7675(7) 0.0406(6) 0.3131(5) 0.0218(19) Uani 1 1 d . . .
H61 H 0.7204 0.0093 0.2665 0.026 Uiso 1 1 calc R . .
C62 C 0.6909(7) 0.1409(5) 0.3101(4) 0.0152(17) Uani 1 1 d . . .
C63 C 0.6877(7) 0.3504(5) 0.6140(4) 0.0165(17) Uani 1 1 d . . .
C64 C 0.7093(7) 0.2960(6) 0.6456(5) 0.024(2) Uani 1 1 d . . .
H64 H 0.6663 0.2374 0.6235 0.028 Uiso 1 1 calc R . .
C65 C 0.7950(8) 0.3281(6) 0.7102(5) 0.031(2) Uani 1 1 d . . .
H65 H 0.8103 0.2911 0.7307 0.037 Uiso 1 1 calc R . .
C66 C 0.8572(8) 0.4156(6) 0.7435(5) 0.030(2) Uani 1 1 d . . .
H66 H 0.9149 0.4378 0.7865 0.036 Uiso 1 1 calc R . .
C67 C 0.8330(7) 0.4697(6) 0.7124(5) 0.025(2) Uani 1 1 d . . .
H67 H 0.8739 0.5283 0.7355 0.030 Uiso 1 1 calc R . .
C68 C 0.7490(7) 0.4383(6) 0.6476(4) 0.0201(18) Uani 1 1 d . . .
H68 H 0.7339 0.4753 0.6269 0.024 Uiso 1 1 calc R . .
C69 C 0.6032(7) 0.3148(5) 0.5415(4) 0.0155(17) Uani 1 1 d . . .
C70 C 0.5044(6) 0.4822(5) 0.2907(4) 0.0137(16) Uani 1 1 d . . .
C71 C 0.5334(7) 0.4937(5) 0.2353(5) 0.0201(19) Uani 1 1 d . . .
H71 H 0.5691 0.4663 0.2215 0.024 Uiso 1 1 calc R . .
C72 C 0.5096(8) 0.5449(6) 0.2015(5) 0.027(2) Uani 1 1 d . . .
H72 H 0.5323 0.5541 0.1664 0.033 Uiso 1 1 calc R . .
C73 C 0.4523(9) 0.5830(6) 0.2186(5) 0.030(2) Uani 1 1 d . . .
H73 H 0.4323 0.6144 0.1931 0.037 Uiso 1 1 calc R . .
C74 C 0.4246(8) 0.5742(6) 0.2742(5) 0.026(2) Uani 1 1 d . . .
H74 H 0.3885 0.6018 0.2871 0.031 Uiso 1 1 calc R . .
C75 C 0.4508(7) 0.5241(5) 0.3111(5) 0.0224(19) Uani 1 1 d . . .
H75 H 0.4328 0.5187 0.3486 0.027 Uiso 1 1 calc R . .
C76 C 0.5206(6) 0.4191(5) 0.3230(4) 0.0139(17) Uani 1 1 d . . .
C77 C 0.7683(6) 0.3458(5) 0.1842(4) 0.0147(17) Uani 1 1 d . . .
C78 C 0.8249(7) 0.2999(5) 0.1932(4) 0.0153(17) Uani 1 1 d . . .
H78 H 0.8093 0.2598 0.2150 0.018 Uiso 1 1 calc R . .
C79 C 0.9042(7) 0.3147(6) 0.1694(5) 0.025(2) Uani 1 1 d . . .
H79 H 0.9418 0.2840 0.1746 0.029 Uiso 1 1 calc R . .
C80 C 0.9274(7) 0.3747(6) 0.1380(4) 0.024(2) Uani 1 1 d . . .
H80 H 0.9810 0.3843 0.1222 0.028 Uiso 1 1 calc R . .
C81 C 0.8734(7) 0.4209(6) 0.1295(5) 0.0218(19) Uani 1 1 d . . .
H81 H 0.8907 0.4618 0.1085 0.026 Uiso 1 1 calc R . .
C82 C 0.7932(7) 0.4063(5) 0.1522(4) 0.0189(18) Uani 1 1 d . . .
H82 H 0.7557 0.4369 0.1461 0.023 Uiso 1 1 calc R . .
C83 C 0.6793(6) 0.3279(5) 0.2080(4) 0.0130(16) Uani 1 1 d . . .
C84 C 0.3502(6) 0.0626(5) -0.0169(4) 0.0144(17) Uani 1 1 d . . .
C85 C 0.2755(7) 0.0721(5) -0.0664(4) 0.0181(18) Uani 1 1 d . . .
H85 H 0.2642 0.1189 -0.0550 0.022 Uiso 1 1 calc R . .
C86 C 0.2173(7) 0.0113(6) -0.1333(4) 0.0217(19) Uani 1 1 d . . .
H86 H 0.1691 0.0188 -0.1672 0.026 Uiso 1 1 calc R . .
C87 C 0.2301(7) -0.0604(5) -0.1500(4) 0.0212(19) Uani 1 1 d . . .
H87 H 0.1883 -0.1024 -0.1941 0.025 Uiso 1 1 calc R . .
C88 C 0.3064(7) -0.0691(5) -0.0999(4) 0.0198(18) Uani 1 1 d . . .
H88 H 0.3177 -0.1159 -0.1111 0.024 Uiso 1 1 calc R . .
C89 C 0.3643(7) -0.0089(5) -0.0346(4) 0.0168(17) Uani 1 1 d . . .
H89 H 0.4142 -0.0157 -0.0011 0.020 Uiso 1 1 calc R . .
C90 C 0.4115(6) 0.1260(5) 0.0570(4) 0.0131(16) Uani 1 1 d . . .
C91 C 0.4228(10) 0.6098(8) 0.9944(7) 0.052(3) Uani 1 1 d . . .
H91A H 0.4941 0.6346 1.0306 0.062 Uiso 1 1 calc R . .
H91B H 0.4215 0.6488 0.9691 0.062 Uiso 1 1 calc R . .
C92 C 0.3224(8) 0.2617(6) 0.6444(5) 0.032(2) Uani 1 1 d . . .
H92A H 0.3575 0.2708 0.6936 0.039 Uiso 1 1 calc R . .
H92B H 0.3302 0.3159 0.6404 0.039 Uiso 1 1 calc R . .
C93 C 0.0837(10) 0.3767(8) 0.6956(6) 0.055(3) Uani 1 1 d . . .
H93A H 0.0518 0.4096 0.7115 0.065 Uiso 1 1 calc R . .
H93B H 0.1051 0.3530 0.7309 0.065 Uiso 1 1 calc R . .
N1 N 0.3430(6) 0.3209(4) 0.4517(3) 0.0174(15) Uani 1 1 d . . .
N2 N 0.3320(5) 0.1832(4) 0.3809(3) 0.0126(14) Uani 1 1 d . . .
N3 N 0.3341(5) 0.3197(4) 0.1241(3) 0.0145(14) Uani 1 1 d . . .
N4 N 0.3304(5) 0.2528(4) 0.2212(3) 0.0145(14) Uani 1 1 d . . .
N5 N 0.4135(5) -0.0518(4) 0.1185(3) 0.0137(14) Uani 1 1 d . . .
N6 N 0.3209(5) 0.0281(4) 0.1617(3) 0.0132(14) Uani 1 1 d . . .
N7 N 0.6405(5) 0.0980(4) 0.4741(3) 0.0150(14) Uani 1 1 d . . .
N8 N 0.5015(5) 0.0726(4) 0.3528(3) 0.0126(14) Uani 1 1 d . . .
O1 O 0.3320(4) 0.1154(3) 0.3398(3) 0.0139(12) Uani 1 1 d . . .
O2 O 0.3388(4) 0.2257(3) 0.2768(3) 0.0121(11) Uani 1 1 d . . .
O3 O 0.2854(4) 0.0734(3) 0.1954(3) 0.0145(12) Uani 1 1 d . . .
O4 O 0.4468(4) 0.0680(3) 0.2873(3) 0.0123(11) Uani 1 1 d . . .
O5 O 0.7520(4) 0.3137(3) 0.4830(3) 0.0126(11) Uani 1 1 d . . .
O6 O 0.7271(4) 0.3762(3) 0.4030(3) 0.0125(11) Uani 1 1 d . . .
O7 O 0.6808(4) 0.1984(3) 0.3458(3) 0.0128(11) Uani 1 1 d . . .
O8 O 0.6398(4) 0.1034(4) 0.2450(3) 0.0162(12) Uani 1 1 d . . .
O9 O 0.5593(4) 0.2354(3) 0.5086(3) 0.0165(12) Uani 1 1 d . . .
O10 O 0.5803(4) 0.3657(4) 0.5154(3) 0.0174(12) Uani 1 1 d . . .
O11 O 0.5516(4) 0.3729(3) 0.2935(3) 0.0126(11) Uani 1 1 d . . .
O12 O 0.5003(4) 0.4141(3) 0.3755(3) 0.0144(12) Uani 1 1 d . . .
O13 O 0.6963(4) 0.3114(3) 0.2637(3) 0.0128(11) Uani 1 1 d . . .
O14 O 0.5989(4) 0.3322(3) 0.1725(3) 0.0155(12) Uani 1 1 d . . .
O15 O 0.3815(5) 0.1799(4) 0.0735(3) 0.0197(13) Uani 1 1 d . . .
O16 O 0.4867(4) 0.1192(4) 0.0975(3) 0.0165(12) Uani 1 1 d . . .
O17 O 0.5237(4) 0.2394(3) 0.3635(3) 0.0125(11) Uani 1 1 d . . .
O18 O 0.4888(4) 0.1981(3) 0.2369(3) 0.0108(11) Uani 1 1 d . . .
Cl1 Cl 0.3926(3) 0.5120(2) 0.93638(18) 0.0538(8) Uani 1 1 d . . .
Cl2 Cl 0.3337(3) 0.5978(2) 1.03275(16) 0.0522(8) Uani 1 1 d . . .
Cl3 Cl 0.1859(2) 0.18893(19) 0.61281(15) 0.0453(7) Uani 1 1 d . . .
Cl4 Cl 0.3844(2) 0.22374(18) 0.59746(14) 0.0395(6) Uani 1 1 d . . .
Cl5 Cl -0.0114(2) 0.29327(18) 0.61706(16) 0.0464(7) Uani 1 1 d . . .
Cl6 Cl 0.1957(2) 0.4441(2) 0.68717(16) 0.0528(8) Uani 1 1 d . . .
Mn1 Mn 0.40254(9) 0.15377(7) 0.28316(6) 0.0101(2) Uani 1 1 d . . .
Mn2 Mn 0.61435(9) 0.19730(7) 0.43406(6) 0.0115(3) Uani 1 1 d . . .
Mn3 Mn 0.61048(9) 0.28363(7) 0.31756(6) 0.0101(2) Uani 1 1 d . . .
Mn4 Mn 0.44651(9) 0.26985(7) 0.17335(6) 0.0115(3) Uani 1 1 d . . .
Mn5 Mn 0.49232(10) 0.08484(7) 0.18561(6) 0.0121(3) Uani 1 1 d . . .
Mn6 Mn 0.46300(9) 0.31283(7) 0.41201(6) 0.0112(3) Uani 1 1 d . . .
I1 I 0.64710(6) 0.78121(4) 0.17611(4) 0.03955(19) Uani 1 1 d . . .
I2 I 0.79589(5) 0.72265(4) 0.15865(3) 0.03362(18) Uani 1 1 d . . .
I3 I 0.95172(6) 0.66992(6) 0.14166(4) 0.0485(2) Uani 1 1 d . . .
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
N1 C1 C2 123.6(9) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.4(8) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 N1 122.6(8) . . ?
C4 C5 C6 122.8(8) . . ?
N1 C5 C6 114.6(7) . . ?
N2 C6 C5 113.3(7) . . ?
N2 C6 C7 122.8(7) . . ?
C5 C6 C7 123.8(7) . . ?
C8 C7 C12 122.1(9) . . ?
C8 C7 C6 119.6(8) . . ?
C12 C7 C6 117.9(8) . . ?
C7 C8 C9 118.8(9) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 121.1(9) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.3(9) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 119.5(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.1(8) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N3 C13 C14 122.7(8) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 117.1(9) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C17 C16 C15 121.1(9) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 N3 122.1(8) . . ?
C16 C17 C18 122.8(8) . . ?
N3 C17 C18 115.1(7) . . ?
N4 C18 C19 122.9(7) . . ?
N4 C18 C17 113.8(7) . . ?
C19 C18 C17 123.3(7) . . ?
C24 C19 C20 119.7(8) . . ?
C24 C19 C18 119.1(7) . . ?
C20 C19 C18 121.1(7) . . ?
C21 C20 C19 119.3(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.4(8) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.7(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.2(8) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N5 C25 C26 121.6(8) . . ?
N5 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 117.8(8) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.6(8) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N5 C29 C28 121.0(8) . . ?
N5 C29 C30 116.2(7) . . ?
C28 C29 C30 122.7(8) . . ?
N6 C30 C29 113.0(8) . . ?
N6 C30 C31 124.9(7) . . ?
C29 C30 C31 122.0(7) . . ?
C36 C31 C32 119.3(8) . . ?
C36 C31 C30 121.2(8) . . ?
C32 C31 C30 119.5(8) . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.9(8) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 117.9(9) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C36 C35 C34 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 120.7(8) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N7 C37 C38 122.5(8) . . ?
N7 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 119.9(8) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 118.9(8) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 118.4(8) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
N7 C41 C40 122.1(7) . . ?
N7 C41 C42 116.0(6) . . ?
C40 C41 C42 121.7(7) . . ?
N8 C42 C43 124.3(7) . . ?
N8 C42 C41 113.1(7) . . ?
C43 C42 C41 122.6(7) . . ?
C44 C43 C48 119.2(9) . . ?
C44 C43 C42 121.2(8) . . ?
C48 C43 C42 119.5(7) . . ?
C43 C44 C45 119.5(10) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.7(10) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.8(10) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.8(11) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.0(9) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 119.5(8) . . ?
C54 C49 C55 120.6(7) . . ?
C50 C49 C55 119.8(7) . . ?
C51 C50 C49 119.7(8) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 120.8(8) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.0(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 119.9(8) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C49 C54 C53 120.1(8) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
O5 C55 O6 123.7(7) . . ?
O5 C55 C49 119.1(7) . . ?
O6 C55 C49 117.1(7) . . ?
C61 C56 C57 120.5(7) . . ?
C61 C56 C62 120.3(7) . . ?
C57 C56 C62 119.2(7) . . ?
C56 C57 C58 118.4(8) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C59 C58 C57 121.2(9) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 120.1(9) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 119.7(9) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C56 C61 C60 120.1(8) . . ?
C56 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
O7 C62 O8 124.7(7) . . ?
O7 C62 C56 118.5(7) . . ?
O8 C62 C56 116.8(7) . . ?
C64 C63 C68 120.3(8) . . ?
C64 C63 C69 119.7(8) . . ?
C68 C63 C69 119.8(7) . . ?
C63 C64 C65 120.6(8) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.4(8) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C67 C66 C65 119.6(9) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.4(8) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C67 C68 C63 118.7(8) . . ?
C67 C68 H68 120.7 . . ?
C63 C68 H68 120.7 . . ?
O10 C69 O9 123.3(7) . . ?
O10 C69 C63 118.4(7) . . ?
O9 C69 C63 118.3(7) . . ?
C75 C70 C71 119.1(7) . . ?
C75 C70 C76 120.2(7) . . ?
C71 C70 C76 120.4(7) . . ?
C72 C71 C70 120.5(8) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C73 120.9(8) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C74 119.7(8) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 C75 120.4(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C70 119.2(8) . . ?
C74 C75 H75 120.4 . . ?
C70 C75 H75 120.4 . . ?
O12 C76 O11 124.6(7) . . ?
O12 C76 C70 119.0(7) . . ?
O11 C76 C70 116.3(7) . . ?
C82 C77 C78 119.6(8) . . ?
C82 C77 C83 120.6(7) . . ?
C78 C77 C83 119.7(7) . . ?
C79 C78 C77 119.5(8) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C80 C79 C78 119.8(8) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C81 C80 C79 121.5(8) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C80 C81 C82 119.4(8) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C81 C82 C77 120.1(8) . . ?
C81 C82 H82 119.9 . . ?
C77 C82 H82 119.9 . . ?
O14 C83 O13 127.0(7) . . ?
O14 C83 C77 118.6(7) . . ?
O13 C83 C77 114.4(7) . . ?
C85 C84 C89 119.4(7) . . ?
C85 C84 C90 120.5(7) . . ?
C89 C84 C90 120.0(7) . . ?
C84 C85 C86 119.5(8) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C87 C86 C85 120.8(8) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 119.2(8) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C89 C88 C87 119.9(8) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C84 121.1(8) . . ?
C88 C89 H89 119.4 . . ?
C84 C89 H89 119.4 . . ?
O15 C90 O16 125.4(7) . . ?
O15 C90 C84 117.2(7) . . ?
O16 C90 C84 117.4(7) . . ?
Cl2 C91 Cl1 112.0(7) . . ?
Cl2 C91 H91A 109.2 . . ?
Cl1 C91 H91A 109.2 . . ?
Cl2 C91 H91B 109.2 . . ?
Cl1 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
Cl3 C92 Cl4 111.5(6) . . ?
Cl3 C92 H92A 109.3 . . ?
Cl4 C92 H92A 109.3 . . ?
Cl3 C92 H92B 109.3 . . ?
Cl4 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
Cl6 C93 Cl5 112.6(7) . . ?
Cl6 C93 H93A 109.1 . . ?
Cl5 C93 H93A 109.1 . . ?
Cl6 C93 H93B 109.1 . . ?
Cl5 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C1 N1 C5 117.6(8) . . ?
C1 N1 Mn6 124.6(6) . . ?
C5 N1 Mn6 117.5(5) . . ?
C6 N2 O1 117.2(7) . . ?
C6 N2 Mn6 123.6(5) . . ?
O1 N2 Mn6 119.2(4) . . ?
C13 N3 C17 117.7(7) . . ?
C13 N3 Mn4 124.6(6) . . ?
C17 N3 Mn4 117.4(5) . . ?
C18 N4 O2 114.8(6) . . ?
C18 N4 Mn4 123.0(5) . . ?
O2 N4 Mn4 121.6(5) . . ?
C25 N5 C29 119.8(7) . . ?
C25 N5 Mn5 124.5(6) . . ?
C29 N5 Mn5 114.7(5) . . ?
C30 N6 O3 120.5(7) . . ?
C30 N6 Mn5 119.2(6) . . ?
O3 N6 Mn5 119.1(5) . . ?
C37 N7 C41 118.1(7) . . ?
C37 N7 Mn2 125.5(6) . . ?
C41 N7 Mn2 114.9(5) . . ?
C42 N8 O4 116.6(6) . . ?
C42 N8 Mn2 122.1(6) . . ?
O4 N8 Mn2 119.5(4) . . ?
N2 O1 Mn1 108.6(4) . . ?
N4 O2 Mn1 116.0(4) . . ?
N6 O3 Mn1 107.7(4) . . ?
N8 O4 Mn1 115.4(4) . . ?
N8 O4 Mn5 134.3(4) . . ?
Mn1 O4 Mn5 88.60(19) . . ?
C55 O5 Mn2 128.6(5) . . ?
C55 O6 Mn3 132.8(5) . . ?
C62 O7 Mn3 133.0(5) . . ?
C62 O7 Mn2 129.7(5) . . ?
Mn3 O7 Mn2 86.57(18) . . ?
C62 O8 Mn5 126.7(5) . . ?
C69 O9 Mn2 116.3(5) . . ?
C69 O10 Mn6 117.0(5) . . ?
C76 O11 Mn3 136.2(5) . . ?
C76 O11 Mn4 123.6(5) . . ?
Mn3 O11 Mn4 86.91(18) . . ?
C76 O12 Mn6 129.0(5) . . ?
C83 O13 Mn3 132.0(5) . . ?
C83 O14 Mn4 124.4(5) . . ?
C90 O15 Mn4 125.0(5) . . ?
C90 O16 Mn5 126.6(5) . . ?
Mn3 O17 Mn1 97.4(2) . . ?
Mn3 O17 Mn6 121.1(3) . . ?
Mn1 O17 Mn6 103.9(2) . . ?
Mn3 O17 Mn2 103.2(2) . . ?
Mn1 O17 Mn2 117.0(3) . . ?
Mn6 O17 Mn2 113.8(2) . . ?
Mn1 O18 Mn3 97.2(2) . . ?
Mn1 O18 Mn5 100.3(2) . . ?
Mn3 O18 Mn5 119.1(3) . . ?
Mn1 O18 Mn4 117.8(3) . . ?
Mn3 O18 Mn4 103.5(2) . . ?
Mn5 O18 Mn4 117.7(2) . . ?
O18 Mn1 O2 95.9(2) . . ?
O18 Mn1 O1 172.8(2) . . ?
O2 Mn1 O1 86.9(2) . . ?
O18 Mn1 O17 82.7(2) . . ?
O2 Mn1 O17 91.5(2) . . ?
O1 Mn1 O17 90.6(2) . . ?
O18 Mn1 O4 90.9(2) . . ?
O2 Mn1 O4 171.5(2) . . ?
O1 Mn1 O4 87.0(2) . . ?
O17 Mn1 O4 94.5(2) . . ?
O18 Mn1 O3 91.3(2) . . ?
O2 Mn1 O3 87.0(2) . . ?
O1 Mn1 O3 95.4(2) . . ?
O17 Mn1 O3 173.7(2) . . ?
O4 Mn1 O3 87.7(2) . . ?
O18 Mn1 Mn3 41.55(16) . . ?
O2 Mn1 Mn3 95.08(17) . . ?
O1 Mn1 Mn3 131.71(18) . . ?
O17 Mn1 Mn3 41.17(16) . . ?
O4 Mn1 Mn3 93.41(17) . . ?
O3 Mn1 Mn3 132.86(17) . . ?
O18 Mn1 Mn5 43.13(15) . . ?
O2 Mn1 Mn5 130.43(16) . . ?
O1 Mn1 Mn5 137.68(16) . . ?
O17 Mn1 Mn5 105.27(16) . . ?
O4 Mn1 Mn5 53.44(16) . . ?
O3 Mn1 Mn5 71.30(16) . . ?
Mn3 Mn1 Mn5 71.94(4) . . ?
O18 Mn1 Mn6 105.78(16) . . ?
O2 Mn1 Mn6 56.30(16) . . ?
O1 Mn1 Mn6 70.26(16) . . ?
O17 Mn1 Mn6 40.97(16) . . ?
O4 Mn1 Mn6 126.55(16) . . ?
O3 Mn1 Mn6 140.31(16) . . ?
Mn3 Mn1 Mn6 71.17(4) . . ?
Mn5 Mn1 Mn6 143.01(5) . . ?
O5 Mn2 O9 89.4(2) . . ?
O5 Mn2 O17 95.7(2) . . ?
O9 Mn2 O17 88.9(2) . . ?
O5 Mn2 N8 156.0(2) . . ?
O9 Mn2 N8 114.5(2) . . ?
O17 Mn2 N8 82.4(2) . . ?
O5 Mn2 N7 110.4(2) . . ?
O9 Mn2 N7 95.1(2) . . ?
O17 Mn2 N7 153.6(2) . . ?
N8 Mn2 N7 72.2(2) . . ?
O5 Mn2 O7 79.6(2) . . ?
O9 Mn2 O7 160.7(2) . . ?
O17 Mn2 O7 76.65(18) . . ?
N8 Mn2 O7 76.7(2) . . ?
N7 Mn2 O7 103.5(2) . . ?
O5 Mn2 Mn3 75.70(15) . . ?
O9 Mn2 Mn3 116.97(16) . . ?
O17 Mn2 Mn3 35.23(14) . . ?
N8 Mn2 Mn3 89.94(17) . . ?
N7 Mn2 Mn3 147.70(18) . . ?
O7 Mn2 Mn3 45.04(12) . . ?
O17 Mn3 O18 82.6(2) . . ?
O17 Mn3 O13 171.1(2) . . ?
O18 Mn3 O13 92.2(2) . . ?
O17 Mn3 O6 94.2(2) . . ?
O18 Mn3 O6 174.4(2) . . ?
O13 Mn3 O6 91.5(2) . . ?
O17 Mn3 O11 96.2(2) . . ?
O18 Mn3 O11 86.8(2) . . ?
O13 Mn3 O11 90.8(2) . . ?
O6 Mn3 O11 89.0(2) . . ?
O17 Mn3 O7 85.6(2) . . ?
O18 Mn3 O7 96.3(2) . . ?
O13 Mn3 O7 87.7(2) . . ?
O6 Mn3 O7 88.1(2) . . ?
O11 Mn3 O7 176.6(2) . . ?
O17 Mn3 Mn1 41.39(16) . . ?
O18 Mn3 Mn1 41.22(16) . . ?
O13 Mn3 Mn1 133.02(17) . . ?
O6 Mn3 Mn1 135.43(16) . . ?
O11 Mn3 Mn1 92.14(15) . . ?
O7 Mn3 Mn1 91.09(14) . . ?
O17 Mn3 Mn2 41.57(16) . . ?
O18 Mn3 Mn2 103.64(16) . . ?
O13 Mn3 Mn2 134.13(16) . . ?
O6 Mn3 Mn2 76.60(15) . . ?
O11 Mn3 Mn2 132.21(15) . . ?
O7 Mn3 Mn2 48.39(14) . . ?
Mn1 Mn3 Mn2 70.02(4) . . ?
O17 Mn3 Mn4 103.74(16) . . ?
O18 Mn3 Mn4 41.28(15) . . ?
O13 Mn3 Mn4 76.55(16) . . ?
O6 Mn3 Mn4 136.12(15) . . ?
O11 Mn3 Mn4 49.97(14) . . ?
O7 Mn3 Mn4 132.37(14) . . ?
Mn1 Mn3 Mn4 70.03(4) . . ?
Mn2 Mn3 Mn4 140.05(5) . . ?
O15 Mn4 O14 93.2(2) . . ?
O15 Mn4 O18 100.0(2) . . ?
O14 Mn4 O18 95.1(2) . . ?
O15 Mn4 N4 113.2(2) . . ?
O14 Mn4 N4 153.6(2) . . ?
O18 Mn4 N4 81.1(2) . . ?
O15 Mn4 N3 85.9(2) . . ?
O14 Mn4 N3 113.2(2) . . ?
O18 Mn4 N3 150.9(2) . . ?
N4 Mn4 N3 70.4(2) . . ?
O15 Mn4 O11 169.8(2) . . ?
O14 Mn4 O11 78.8(2) . . ?
O18 Mn4 O11 74.75(18) . . ?
N4 Mn4 O11 75.0(2) . . ?
N3 Mn4 O11 103.0(2) . . ?
O15 Mn4 Mn3 128.86(16) . . ?
O14 Mn4 Mn3 75.02(15) . . ?
O18 Mn4 Mn3 35.19(14) . . ?
N4 Mn4 Mn3 87.84(17) . . ?
N3 Mn4 Mn3 144.75(17) . . ?
O11 Mn4 Mn3 43.12(12) . . ?
O8 Mn5 O16 112.6(2) . . ?
O8 Mn5 O18 103.7(2) . . ?
O16 Mn5 O18 91.3(2) . . ?
O8 Mn5 N6 148.5(2) . . ?
O16 Mn5 N6 98.2(2) . . ?
O18 Mn5 N6 81.2(2) . . ?
O8 Mn5 N5 101.4(2) . . ?
O16 Mn5 N5 89.5(2) . . ?
O18 Mn5 N5 152.4(2) . . ?
N6 Mn5 N5 71.3(2) . . ?
O8 Mn5 O4 87.1(2) . . ?
O16 Mn5 O4 156.3(2) . . ?
O18 Mn5 O4 70.58(18) . . ?
N6 Mn5 O4 64.9(2) . . ?
N5 Mn5 O4 99.7(2) . . ?
O8 Mn5 Mn1 109.17(15) . . ?
O16 Mn5 Mn1 119.38(16) . . ?
O18 Mn5 Mn1 36.56(14) . . ?
N6 Mn5 Mn1 57.17(17) . . ?
N5 Mn5 Mn1 122.63(17) . . ?
O4 Mn5 Mn1 37.96(12) . . ?
O12 Mn6 O10 103.6(2) . . ?
O12 Mn6 O17 102.0(2) . . ?
O10 Mn6 O17 99.1(2) . . ?
O12 Mn6 N2 139.1(2) . . ?
O10 Mn6 N2 116.5(2) . . ?
O17 Mn6 N2 80.4(2) . . ?
O12 Mn6 N1 102.3(2) . . ?
O10 Mn6 N1 90.4(2) . . ?
O17 Mn6 N1 150.9(2) . . ?
N2 Mn6 N1 70.8(2) . . ?
O12 Mn6 Mn1 103.98(15) . . ?
O10 Mn6 Mn1 130.61(15) . . ?
O17 Mn6 Mn1 35.16(14) . . ?
N2 Mn6 Mn1 55.62(16) . . ?
N1 Mn6 Mn1 122.06(19) . . ?
I1 I2 I3 177.87(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.311(11) . ?
C1 C2 1.396(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(12) . ?
C4 H4 0.9300 . ?
C5 N1 1.369(11) . ?
C5 C6 1.505(12) . ?
C6 N2 1.272(10) . ?
C6 C7 1.527(12) . ?
C7 C8 1.356(12) . ?
C7 C12 1.376(13) . ?
C8 C9 1.407(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N3 1.337(10) . ?
C13 C14 1.377(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(12) . ?
C16 H16 0.9300 . ?
C17 N3 1.350(11) . ?
C17 C18 1.505(11) . ?
C18 N4 1.287(10) . ?
C18 C19 1.479(11) . ?
C19 C24 1.377(12) . ?
C19 C20 1.398(11) . ?
C20 C21 1.393(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N5 1.345(11) . ?
C25 C26 1.418(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(12) . ?
C28 H28 0.9300 . ?
C29 N5 1.351(11) . ?
C29 C30 1.487(12) . ?
C30 N6 1.285(11) . ?
C30 C31 1.494(12) . ?
C31 C36 1.366(12) . ?
C31 C32 1.377(12) . ?
C32 C33 1.384(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N7 1.335(10) . ?
C37 C38 1.382(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.402(11) . ?
C40 H40 0.9300 . ?
C41 N7 1.349(11) . ?
C41 C42 1.502(11) . ?
C42 N8 1.269(10) . ?
C42 C43 1.481(12) . ?
C43 C44 1.371(13) . ?
C43 C48 1.413(13) . ?
C44 C45 1.413(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(13) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.381(11) . ?
C49 C50 1.402(11) . ?
C49 C55 1.479(11) . ?
C50 C51 1.385(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.358(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.400(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(12) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 O5 1.264(9) . ?
C55 O6 1.281(9) . ?
C56 C61 1.371(12) . ?
C56 C57 1.389(12) . ?
C56 C62 1.507(11) . ?
C57 C58 1.398(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.345(14) . ?
C58 H58 0.9300 . ?
C59 C60 1.391(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.378(13) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O7 1.257(10) . ?
C62 O8 1.258(10) . ?
C63 C64 1.378(12) . ?
C63 C68 1.392(12) . ?
C63 C69 1.494(11) . ?
C64 C65 1.394(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.388(14) . ?
C65 H65 0.9300 . ?
C66 C67 1.382(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(12) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 O10 1.265(10) . ?
C69 O9 1.268(10) . ?
C70 C75 1.402(12) . ?
C70 C71 1.404(12) . ?
C70 C76 1.503(10) . ?
C71 C72 1.367(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.377(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.390(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.400(12) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 O12 1.258(9) . ?
C76 O11 1.261(9) . ?
C77 C82 1.391(11) . ?
C77 C78 1.398(11) . ?
C77 C83 1.507(11) . ?
C78 C79 1.382(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.372(13) . ?
C79 H79 0.9300 . ?
C80 C81 1.372(13) . ?
C80 H80 0.9300 . ?
C81 C82 1.379(12) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 O14 1.254(10) . ?
C83 O13 1.260(9) . ?
C84 C85 1.381(12) . ?
C84 C89 1.394(11) . ?
C84 C90 1.511(11) . ?
C85 C86 1.389(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.384(12) . ?
C86 H86 0.9300 . ?
C87 C88 1.392(12) . ?
C87 H87 0.9300 . ?
C88 C89 1.362(12) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 O15 1.259(10) . ?
C90 O16 1.262(10) . ?
C91 Cl2 1.732(13) . ?
C91 Cl1 1.760(13) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 Cl3 1.765(10) . ?
C92 Cl4 1.771(10) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 Cl6 1.737(12) . ?
C93 Cl5 1.751(12) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N1 Mn6 2.245(7) . ?
N2 O1 1.369(8) . ?
N2 Mn6 2.208(7) . ?
N3 Mn4 2.286(7) . ?
N4 O2 1.360(8) . ?
N4 Mn4 2.222(7) . ?
N5 Mn5 2.228(7) . ?
N6 O3 1.350(8) . ?
N6 Mn5 2.206(7) . ?
N7 Mn2 2.248(6) . ?
N8 O4 1.360(8) . ?
N8 Mn2 2.186(7) . ?
O1 Mn1 1.893(5) . ?
O2 Mn1 1.893(5) . ?
O3 Mn1 1.930(6) . ?
O4 Mn1 1.918(5) . ?
O4 Mn5 2.504(5) . ?
O5 Mn2 2.073(5) . ?
O6 Mn3 1.963(5) . ?
O7 Mn3 2.256(5) . ?
O7 Mn2 2.384(5) . ?
O8 Mn5 2.042(6) . ?
O9 Mn2 2.123(6) . ?
O10 Mn6 2.109(6) . ?
O11 Mn3 2.193(5) . ?
O11 Mn4 2.457(5) . ?
O12 Mn6 2.077(5) . ?
O13 Mn3 1.959(5) . ?
O14 Mn4 2.125(6) . ?
O15 Mn4 2.090(6) . ?
O16 Mn5 2.082(5) . ?
O17 Mn3 1.886(5) . ?
O17 Mn1 1.894(5) . ?
O17 Mn6 2.157(5) . ?
O17 Mn2 2.169(5) . ?
O18 Mn1 1.887(5) . ?
O18 Mn3 1.899(5) . ?
O18 Mn5 2.166(5) . ?
O18 Mn4 2.174(5) . ?
Mn1 Mn3 2.8406(17) . ?
Mn1 Mn5 3.1169(16) . ?
Mn1 Mn6 3.1935(16) . ?
Mn2 Mn3 3.1823(16) . ?
Mn3 Mn4 3.2043(16) . ?
I1 I2 2.8983(10) . ?
I2 I3 2.9295(11) . ?
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 0.000 138 33 ' '
2 0.111 0.802 0.296 7 1 ' '
3 0.889 0.198 0.704 7 1 ' '
