#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:34:49 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179452 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/49/4334974.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_4334974
loop_
_publ_author_name
'Kiu-Chor Sham'
'Shek-Man Yiu'
'Hoi-Lun Kwong'
_publ_section_title
;
 Dodecanuclear Hexagonal-Prismatic M12L18 Coordination Cages by
 Subcomponent Self-assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5648
_journal_page_last               5650
_journal_paper_doi               10.1021/ic400665m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C364 H330 Cl24 Mn12 N74 O96'
_chemical_formula_weight         8787.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.8858(5)
_cell_length_b                   25.8858(5)
_cell_length_c                   59.139(3)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6442
_cell_measurement_theta_min      3.4118
_cell_volume                     34318(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            27590
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             13524
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.073(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         17237
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1533P)²+308.2686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.2930
_reflns_number_gt                13189
_reflns_number_total             17237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400665m_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4334974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23315(8) -0.10272(8) 0.09681(3) 0.0407(4) Uani 1 1 d . . .
Mn2 Mn 0.40850(8) 0.27790(8) 0.07671(3) 0.0416(4) Uani 1 1 d . . .
Mn3 Mn 0.34529(9) 0.25723(9) -0.07166(3) 0.0464(4) Uani 1 1 d . . .
Mn4 Mn 0.30019(8) -0.09653(8) -0.04833(3) 0.0420(4) Uani 1 1 d . . .
N1 N 0.2353(4) -0.0496(4) 0.06630(17) 0.038(2) Uani 1 1 d . . .
N2 N 0.2067(4) -0.1839(4) 0.07404(15) 0.039(2) Uani 1 1 d . . .
N3 N 0.3117(4) -0.1176(4) 0.0960(2) 0.050(3) Uani 1 1 d . . .
N4 N 0.2110(5) -0.1405(4) 0.13139(16) 0.048(2) Uani 1 1 d . . .
N5 N 0.2814(4) -0.0237(4) 0.12074(16) 0.038(2) Uani 1 1 d . . .
N6 N 0.1439(4) -0.1043(5) 0.09710(19) 0.047(2) Uani 1 1 d . . .
N7 N 0.4904(4) 0.3024(4) 0.05568(16) 0.040(2) Uani 1 1 d . . .
N8 N 0.3795(4) 0.2043(4) 0.05064(16) 0.0373(19) Uani 1 1 d . . .
N9 N 0.4388(4) 0.2309(4) 0.10202(18) 0.045(2) Uani 1 1 d . . .
N10 N 0.3350(4) 0.2361(4) 0.10244(17) 0.042(2) Uani 1 1 d . . .
N11 N 0.4598(5) 0.3633(4) 0.09673(16) 0.042(2) Uani 1 1 d . . .
N12 N 0.3948(5) 0.3483(4) 0.05902(16) 0.042(2) Uani 1 1 d . . .
N13 N 0.3497(5) 0.2890(4) -0.10800(17) 0.051(3) Uani 1 1 d . . .
N14 N 0.2453(5) 0.2106(4) -0.07284(19) 0.049(2) Uani 1 1 d . . .
N15 N 0.3531(5) 0.1898(4) -0.09430(16) 0.045(2) Uani 1 1 d . . .
N16 N 0.3144(5) 0.2035(5) -0.04002(17) 0.046(2) Uani 1 1 d . . .
N17 N 0.3650(4) 0.3394(4) -0.05113(15) 0.040(2) Uani 1 1 d . . .
N18 N 0.4448(5) 0.3142(5) -0.07055(17) 0.047(2) Uani 1 1 d . . .
N19 N 0.2944(5) -0.1753(4) -0.06839(17) 0.045(2) Uani 1 1 d . . .
N20 N 0.2369(4) -0.1818(4) -0.02949(16) 0.043(2) Uani 1 1 d . . .
N21 N 0.3849(4) -0.0776(4) -0.03096(16) 0.041(2) Uani 1 1 d . . .
N22 N 0.3207(5) -0.0224(4) -0.02329(17) 0.043(2) Uani 1 1 d . . .
N23 N 0.3553(5) -0.0308(4) -0.07604(16) 0.045(2) Uani 1 1 d . . .
N24 N 0.2356(4) -0.0860(4) -0.07046(19) 0.044(2) Uani 1 1 d . . .
C1 C 0.1861(4) -0.0510(5) 0.0619(2) 0.039(2) Uani 1 1 d . . .
H1 H 0.1819 -0.0345 0.0482 0.047 Uiso 1 1 calc R . .
C2 C 0.1357(5) -0.0783(5) 0.0781(2) 0.045(3) Uani 1 1 d . . .
C3 C 0.0835(6) -0.0786(7) 0.0742(3) 0.060(4) Uani 1 1 d . . .
H3 H 0.0780 -0.0632 0.0604 0.072 Uiso 1 1 calc R . .
C4 C 0.0392(6) -0.1010(8) 0.0901(4) 0.074(5) Uani 1 1 d . . .
H4 H 0.0040 -0.0985 0.0882 0.089 Uiso 1 1 calc R . .
C5 C 0.0467(6) -0.1265(7) 0.1087(3) 0.065(4) Uani 1 1 d . . .
H5 H 0.0159 -0.1450 0.1196 0.078 Uiso 1 1 calc R . .
C6 C 0.1021(6) -0.1252(6) 0.1115(2) 0.051(3) Uani 1 1 d . . .
H6 H 0.1080 -0.1412 0.1251 0.061 Uiso 1 1 calc R . .
C7 C 0.1495(5) -0.2189(6) 0.06243(19) 0.045(3) Uani 1 1 d . . .
H7A H 0.1535 -0.2434 0.0504 0.055 Uiso 1 1 calc R . .
H7B H 0.1379 -0.1917 0.0552 0.055 Uiso 1 1 calc R . .
C8 C 0.1017(5) -0.2593(5) 0.0791(2) 0.043(3) Uani 1 1 d . . .
C9 C 0.0521(5) -0.2529(6) 0.08235(19) 0.045(3) Uani 1 1 d . . .
H9 H 0.0463 -0.2256 0.0735 0.054 Uiso 1 1 calc R . .
C10 C 0.0095(5) -0.2886(5) 0.0995(2) 0.041(2) Uani 1 1 d . . .
C11 C 0.0211(6) -0.3283(6) 0.1114(2) 0.056(3) Uani 1 1 d . . .
H11 H -0.0060 -0.3514 0.1231 0.067 Uiso 1 1 calc R . .
C12 C 0.0666(5) -0.3358(6) 0.1077(2) 0.049(3) Uani 1 1 d . . .
H12 H 0.0718 -0.3636 0.1165 0.059 Uiso 1 1 calc R . .
C13 C 0.1077(6) -0.3031(5) 0.0907(2) 0.049(3) Uani 1 1 d . . .
H13 H 0.1392 -0.3106 0.0871 0.059 Uiso 1 1 calc R . .
C14 C 0.2502(5) -0.1947(5) 0.0705(2) 0.046(3) Uani 1 1 d . . .
H14 H 0.2449 -0.2250 0.0601 0.055 Uiso 1 1 calc R . .
C15 C 0.3053(6) -0.1619(6) 0.0820(2) 0.050(3) Uani 1 1 d . . .
C16 C 0.3468(8) -0.1800(8) 0.0799(3) 0.077(4) Uani 1 1 d U . .
H16 H 0.3410 -0.2112 0.0699 0.092 Uiso 1 1 calc R . .
C17 C 0.4003(7) -0.1491(7) 0.0938(3) 0.068(4) Uani 1 1 d . . .
H17 H 0.4307 -0.1593 0.0928 0.082 Uiso 1 1 calc R . .
C18 C 0.4066(7) -0.1051(8) 0.1085(4) 0.077(5) Uani 1 1 d . . .
H18 H 0.4408 -0.0854 0.1180 0.092 Uiso 1 1 calc R . .
C19 C 0.3620(5) -0.0904(6) 0.1092(3) 0.062(4) Uani 1 1 d . . .
H19 H 0.3665 -0.0600 0.1194 0.075 Uiso 1 1 calc R . .
C20 C 0.1707(9) -0.1989(6) 0.1376(3) 0.071(5) Uani 1 1 d . . .
H20 H 0.1547 -0.2284 0.1261 0.086 Uiso 1 1 calc R . .
C21 C 0.1532(11) -0.2159(7) 0.1591(3) 0.096(7) Uani 1 1 d . . .
H21 H 0.1288 -0.2569 0.1628 0.115 Uiso 1 1 calc R . .
C22 C 0.1713(10) -0.1730(6) 0.1758(3) 0.092(7) Uani 1 1 d . . .
H22 H 0.1573 -0.1845 0.1908 0.110 Uiso 1 1 calc R . .
C23 C 0.2109(8) -0.1112(8) 0.1707(2) 0.074(5) Uani 1 1 d . . .
H23 H 0.2240 -0.0805 0.1817 0.089 Uiso 1 1 calc R . .
C24 C 0.2281(5) -0.1003(5) 0.14876(19) 0.043(3) Uani 1 1 d . . .
C25 C 0.2687(6) -0.0381(6) 0.14161(18) 0.047(3) Uani 1 1 d . . .
H25 H 0.2861 -0.0079 0.1528 0.056 Uiso 1 1 calc R . .
C26 C 0.3207(6) 0.0377(5) 0.1153(2) 0.045(3) Uani 1 1 d . . .
H26A H 0.3553 0.0416 0.1067 0.054 Uiso 1 1 calc R . .
H26B H 0.3358 0.0612 0.1294 0.054 Uiso 1 1 calc R . .
C27 C 0.2880(5) 0.0625(5) 0.10107(19) 0.039(2) Uani 1 1 d . . .
C28 C 0.2333(5) 0.0509(5) 0.10608(19) 0.041(2) Uani 1 1 d . . .
H28 H 0.2138 0.0282 0.1192 0.050 Uiso 1 1 calc R . .
C29 C 0.2040(6) 0.0720(6) 0.0922(3) 0.058(3) Uani 1 1 d . . .
H29 H 0.1653 0.0649 0.0960 0.070 Uiso 1 1 calc R . .
C30 C 0.2316(6) 0.1027(5) 0.0731(2) 0.048(3) Uani 1 1 d . . .
H30 H 0.2098 0.1135 0.0632 0.057 Uiso 1 1 calc R . .
C31 C 0.2911(5) 0.1196(4) 0.06728(18) 0.036(2) Uani 1 1 d . . .
C32 C 0.3179(6) 0.0972(5) 0.08148(18) 0.044(3) Uani 1 1 d . . .
H32 H 0.3571 0.1050 0.0781 0.053 Uiso 1 1 calc R . .
C33 C 0.3183(6) 0.1529(6) 0.0454(2) 0.052(3) Uani 1 1 d . . .
H33A H 0.3211 0.1258 0.0343 0.062 Uiso 1 1 calc R . .
H33B H 0.2930 0.1679 0.0389 0.062 Uiso 1 1 calc R . .
C34 C 0.4214(5) 0.2090(4) 0.0388(2) 0.039(2) Uani 1 1 d . . .
H34 H 0.4140 0.1772 0.0288 0.047 Uiso 1 1 calc R . .
C35 C 0.4827(5) 0.2621(5) 0.03941(18) 0.038(2) Uani 1 1 d . . .
C36 C 0.5263(6) 0.2684(6) 0.0250(2) 0.049(3) Uani 1 1 d . . .
H36 H 0.5213 0.2368 0.0154 0.059 Uiso 1 1 calc R . .
C37 C 0.5786(6) 0.3236(7) 0.0249(3) 0.061(4) Uani 1 1 d . . .
H37 H 0.6072 0.3327 0.0133 0.073 Uiso 1 1 calc R . .
C38 C 0.5894(6) 0.3649(6) 0.0415(3) 0.058(4) Uani 1 1 d . . .
H38 H 0.6268 0.4005 0.0428 0.070 Uiso 1 1 calc R . .
C39 C 0.5435(6) 0.3523(6) 0.0560(2) 0.054(3) Uani 1 1 d . . .
H39 H 0.5498 0.3813 0.0671 0.065 Uiso 1 1 calc R . .
C40 C 0.4879(7) 0.2283(6) 0.1002(3) 0.062(4) Uani 1 1 d . . .
H40 H 0.5127 0.2437 0.0872 0.074 Uiso 1 1 calc R . .
C41 C 0.5031(6) 0.2015(7) 0.1184(2) 0.058(3) Uani 1 1 d . . .
H41 H 0.5385 0.1991 0.1175 0.070 Uiso 1 1 calc R . .
C42 C 0.4660(7) 0.1791(6) 0.1372(3) 0.064(4) Uani 1 1 d . . .
H42 H 0.4766 0.1629 0.1496 0.077 Uiso 1 1 calc R . .
C43 C 0.4149(8) 0.1808(7) 0.1374(2) 0.065(4) Uani 1 1 d . . .
H43 H 0.3886 0.1641 0.1499 0.077 Uiso 1 1 calc R . .
C44 C 0.3990(6) 0.2070(5) 0.11948(19) 0.042(2) Uani 1 1 d . . .
C45 C 0.3469(5) 0.2127(6) 0.1191(2) 0.044(3) Uani 1 1 d . . .
H45 H 0.3204 0.1987 0.1316 0.053 Uiso 1 1 calc R . .
C46 C 0.2790(6) 0.2373(7) 0.1038(3) 0.059(4) Uani 1 1 d . . .
H46A H 0.2613 0.2239 0.1190 0.070 Uiso 1 1 calc R . .
H46B H 0.2504 0.2092 0.0926 0.070 Uiso 1 1 calc R . .
C47 C 0.4958(7) 0.3721(7) 0.1149(2) 0.059(3) Uani 1 1 d . . .
H47 H 0.4985 0.3398 0.1213 0.071 Uiso 1 1 calc R . .
C48 C 0.5295(6) 0.4310(6) 0.1242(3) 0.067(4) Uani 1 1 d . . .
H48 H 0.5492 0.4367 0.1383 0.080 Uiso 1 1 calc R . .
C49 C 0.5334(9) 0.4774(7) 0.1134(3) 0.075(5) Uani 1 1 d . . .
H49 H 0.5588 0.5165 0.1191 0.090 Uiso 1 1 calc R . .
C50 C 0.5000(7) 0.4693(6) 0.0935(2) 0.057(3) Uani 1 1 d . . .
H50 H 0.5035 0.5024 0.0852 0.069 Uiso 1 1 calc R . .
C51 C 0.4623(6) 0.4116(6) 0.0865(2) 0.049(3) Uani 1 1 d . . .
C52 C 0.4268(6) 0.4011(5) 0.0663(2) 0.047(3) Uani 1 1 d . . .
H52 H 0.4276 0.4336 0.0585 0.056 Uiso 1 1 calc R . .
C53 C 0.3623(7) 0.3419(6) 0.03716(18) 0.052(3) Uani 1 1 d . . .
H53A H 0.3202 0.3100 0.0387 0.062 Uiso 1 1 calc R . .
H53B H 0.3630 0.3796 0.0337 0.062 Uiso 1 1 calc R . .
C54 C 0.3907(6) 0.3270(6) 0.0184(2) 0.045(3) Uani 1 1 d . . .
C55 C 0.4508(6) 0.3658(5) 0.01298(18) 0.043(3) Uani 1 1 d . . .
H55 H 0.4728 0.4029 0.0206 0.051 Uiso 1 1 calc R . .
C56 C 0.4782(6) 0.3497(5) -0.00373(18) 0.042(2) Uani 1 1 d . . .
H56 H 0.5190 0.3755 -0.0073 0.051 Uiso 1 1 calc R . .
C57 C 0.4461(5) 0.2967(6) -0.01497(19) 0.045(3) Uani 1 1 d . . .
H57 H 0.4659 0.2863 -0.0261 0.054 Uiso 1 1 calc R . .
C58 C 0.3853(6) 0.2570(5) -0.01083(18) 0.046(3) Uani 1 1 d . . .
C59 C 0.3577(5) 0.2741(5) 0.00621(17) 0.036(2) Uani 1 1 d . . .
H59 H 0.3163 0.2493 0.0093 0.043 Uiso 1 1 calc R . .
C60 C 0.3522(6) 0.1986(6) -0.02236(19) 0.046(3) Uani 1 1 d . . .
H60A H 0.3804 0.1879 -0.0293 0.055 Uiso 1 1 calc R . .
H60B H 0.3270 0.1671 -0.0114 0.055 Uiso 1 1 calc R . .
C61 C 0.2564(6) 0.1781(6) -0.0371(2) 0.051(3) Uani 1 1 d . . .
H61 H 0.2389 0.1582 -0.0233 0.062 Uiso 1 1 calc R . .
C62 C 0.2189(5) 0.1806(5) -0.0549(2) 0.047(3) Uani 1 1 d . . .
C63 C 0.1556(7) 0.1493(6) -0.0512(4) 0.076(5) Uani 1 1 d . . .
H63 H 0.1382 0.1289 -0.0375 0.091 Uiso 1 1 calc R . .
C64 C 0.1206(8) 0.1509(8) -0.0698(4) 0.073(4) Uani 1 1 d . . .
H64 H 0.0784 0.1323 -0.0686 0.088 Uiso 1 1 calc R . .
C65 C 0.1463(9) 0.1770(8) -0.0873(4) 0.088(6) Uani 1 1 d . . .
H65 H 0.1225 0.1737 -0.1000 0.105 Uiso 1 1 calc R . .
C66 C 0.2115(6) 0.2129(7) -0.0897(3) 0.065(4) Uani 1 1 d . . .
H66 H 0.2292 0.2368 -0.1027 0.078 Uiso 1 1 calc R . .
C67 C 0.3236(6) 0.3511(6) -0.0386(2) 0.048(3) Uani 1 1 d . . .
H67A H 0.3462 0.3880 -0.0296 0.058 Uiso 1 1 calc R . .
H67B H 0.3002 0.3178 -0.0280 0.058 Uiso 1 1 calc R . .
C68 C 0.2808(5) 0.3582(5) -0.05483(19) 0.039(2) Uani 1 1 d . . .
C69 C 0.2185(5) 0.3207(6) -0.0542(2) 0.043(3) Uani 1 1 d . . .
H69 H 0.2011 0.2909 -0.0428 0.051 Uiso 1 1 calc R . .
C70 C 0.1836(5) 0.3264(5) -0.0694(2) 0.043(3) Uani 1 1 d . . .
C71 C 0.2070(7) 0.3663(8) -0.0873(2) 0.063(4) Uani 1 1 d . . .
H71 H 0.1818 0.3663 -0.0990 0.076 Uiso 1 1 calc R . .
C72 C 0.2675(7) 0.4059(8) -0.0878(3) 0.077(5) Uani 1 1 d . . .
H72 H 0.2837 0.4359 -0.0991 0.092 Uiso 1 1 calc R . .
C73 C 0.3056(6) 0.4022(6) -0.0717(2) 0.051(3) Uani 1 1 d . . .
H73 H 0.3474 0.4291 -0.0722 0.062 Uiso 1 1 calc R . .
C74 C 0.4194(6) 0.3773(5) -0.0503(2) 0.048(3) Uani 1 1 d . . .
H74 H 0.4312 0.4126 -0.0418 0.057 Uiso 1 1 calc R . .
C75 C 0.4649(6) 0.3706(7) -0.0612(2) 0.052(3) Uani 1 1 d . . .
C76 C 0.5248(6) 0.4124(7) -0.0611(2) 0.060(4) Uani 1 1 d . . .
H76 H 0.5379 0.4499 -0.0541 0.072 Uiso 1 1 calc R . .
C77 C 0.5643(8) 0.4012(10) -0.0708(3) 0.094(7) Uani 1 1 d . . .
H77 H 0.6053 0.4310 -0.0711 0.113 Uiso 1 1 calc R . .
C78 C 0.5456(7) 0.3457(10) -0.0805(3) 0.091(6) Uani 1 1 d . . .
H78 H 0.5731 0.3353 -0.0866 0.109 Uiso 1 1 calc R . .
C79 C 0.4819(6) 0.3045(8) -0.0809(3) 0.070(4) Uani 1 1 d . . .
H79 H 0.4673 0.2685 -0.0892 0.084 Uiso 1 1 calc R . .
C80 C 0.3510(9) 0.3378(7) -0.1152(3) 0.080(5) Uani 1 1 d . . .
H80 H 0.3571 0.3666 -0.1040 0.096 Uiso 1 1 calc R . .
C81 C 0.3443(11) 0.3523(11) -0.1379(4) 0.105(7) Uani 1 1 d U . .
H81 H 0.3392 0.3848 -0.1423 0.125 Uiso 1 1 calc R . .
C82 C 0.3465(11) 0.3073(10) -0.1541(4) 0.098(6) Uani 1 1 d U . .
H82 H 0.3463 0.3133 -0.1700 0.117 Uiso 1 1 calc R . .
C83 C 0.3486(11) 0.2592(10) -0.1464(4) 0.101(6) Uani 1 1 d U . .
H83 H 0.3529 0.2332 -0.1566 0.121 Uiso 1 1 calc R . .
C84 C 0.3446(8) 0.2487(6) -0.12372(18) 0.068(5) Uani 1 1 d . . .
C85 C 0.3507(8) 0.1972(6) -0.1142(2) 0.061(4) Uani 1 1 d . . .
H85 H 0.3526 0.1699 -0.1245 0.073 Uiso 1 1 calc R . .
C86 C 0.3582(7) 0.1365(6) -0.0869(2) 0.056(3) Uani 1 1 d . . .
H86A H 0.3599 0.1149 -0.1005 0.067 Uiso 1 1 calc R . .
H86B H 0.3956 0.1504 -0.0783 0.067 Uiso 1 1 calc R . .
C87 C 0.3073(6) 0.0959(5) -0.0728(2) 0.044(3) Uani 1 1 d . . .
C88 C 0.2484(6) 0.0766(5) -0.0776(2) 0.050(3) Uani 1 1 d . . .
H88 H 0.2394 0.0899 -0.0912 0.060 Uiso 1 1 calc R . .
C89 C 0.2010(5) 0.0387(5) -0.0636(3) 0.054(3) Uani 1 1 d . . .
H89 H 0.1611 0.0277 -0.0672 0.065 Uiso 1 1 calc R . .
C90 C 0.2142(5) 0.0177(5) -0.0443(2) 0.045(3) Uani 1 1 d . . .
H90 H 0.1825 -0.0077 -0.0345 0.053 Uiso 1 1 calc R . .
C91 C 0.2731(6) 0.0326(5) -0.0386(2) 0.051(3) Uani 1 1 d . . .
C92 C 0.3206(5) 0.0725(5) -0.0526(2) 0.043(3) Uani 1 1 d . . .
H92 H 0.3607 0.0839 -0.0489 0.052 Uiso 1 1 calc R . .
C93 C 0.2852(7) 0.0083(6) -0.0191(2) 0.055(3) Uani 1 1 d . . .
H93A H 0.2468 -0.0207 -0.0120 0.066 Uiso 1 1 calc R . .
H93B H 0.3072 0.0409 -0.0080 0.066 Uiso 1 1 calc R . .
C94 C 0.3686(7) -0.0031(5) -0.0131(2) 0.048(3) Uani 1 1 d . . .
H94 H 0.3812 0.0298 -0.0031 0.057 Uiso 1 1 calc R . .
C95 C 0.4071(5) -0.0305(4) -0.01618(17) 0.036(2) Uani 1 1 d . . .
C96 C 0.4579(6) -0.0122(6) -0.0044(2) 0.057(3) Uani 1 1 d . . .
H96 H 0.4730 0.0216 0.0052 0.068 Uiso 1 1 calc R . .
C97 C 0.4889(6) -0.0454(6) -0.0069(3) 0.059(3) Uani 1 1 d . . .
H97 H 0.5229 -0.0365 0.0020 0.071 Uiso 1 1 calc R . .
C98 C 0.4685(6) -0.0880(6) -0.0218(2) 0.054(3) Uani 1 1 d . . .
H98 H 0.4905 -0.1076 -0.0248 0.065 Uiso 1 1 calc R . .
C99 C 0.4159(6) -0.1059(6) -0.0335(2) 0.051(3) Uani 1 1 d . . .
H99 H 0.4015 -0.1389 -0.0435 0.061 Uiso 1 1 calc R . .
C100 C 0.4154(5) 0.0006(6) -0.0785(2) 0.057(4) Uani 1 1 d . . .
H100 H 0.4390 -0.0032 -0.0670 0.069 Uiso 1 1 calc R . .
C101 C 0.4440(7) 0.0371(6) -0.0961(2) 0.058(3) Uani 1 1 d . . .
H101 H 0.4863 0.0580 -0.0969 0.070 Uiso 1 1 calc R . .
C102 C 0.4100(7) 0.0435(6) -0.1132(2) 0.067(4) Uani 1 1 d . . .
H102 H 0.4282 0.0692 -0.1258 0.081 Uiso 1 1 calc R . .
C103 C 0.3478(6) 0.0100(6) -0.11090(19) 0.048(3) Uani 1 1 d . . .
H103 H 0.3231 0.0123 -0.1223 0.057 Uiso 1 1 calc R . .
C104 C 0.3218(6) -0.0259(6) -0.0924(2) 0.048(3) Uani 1 1 d . . .
C105 C 0.2589(7) -0.0557(7) -0.0892(3) 0.065(4) Uani 1 1 d . . .
H105 H 0.2339 -0.0537 -0.1005 0.078 Uiso 1 1 calc R . .
C106 C 0.1704(6) -0.1165(6) -0.0678(3) 0.059(4) Uani 1 1 d . . .
H10A H 0.1533 -0.1027 -0.0798 0.071 Uiso 1 1 calc R . .
H10B H 0.1605 -0.1059 -0.0530 0.071 Uiso 1 1 calc R . .
C107 C 0.3187(7) -0.1730(6) -0.0879(3) 0.061(4) Uani 1 1 d . . .
H107 H 0.3397 -0.1356 -0.0953 0.073 Uiso 1 1 calc R . .
C108 C 0.3152(7) -0.2241(7) -0.0985(3) 0.060(3) Uani 1 1 d . . .
H108 H 0.3365 -0.2210 -0.1120 0.072 Uiso 1 1 calc R . .
C109 C 0.2805(8) -0.2767(7) -0.0885(3) 0.071(4) Uani 1 1 d . . .
H109 H 0.2725 -0.3122 -0.0961 0.086 Uiso 1 1 calc R . .
C110 C 0.2568(9) -0.2804(7) -0.0681(3) 0.079(5) Uani 1 1 d . . .
H110 H 0.2369 -0.3173 -0.0602 0.095 Uiso 1 1 calc R . .
C111 C 0.2624(6) -0.2277(5) -0.0586(2) 0.048(3) Uani 1 1 d . . .
C112 C 0.2330(6) -0.2290(5) -0.0376(2) 0.049(3) Uani 1 1 d . . .
H112 H 0.2105 -0.2657 -0.0298 0.059 Uiso 1 1 calc R . .
C113 C 0.2050(6) -0.1873(5) -0.00807(19) 0.044(3) Uani 1 1 d . . .
H11A H 0.1834 -0.2294 -0.0031 0.053 Uiso 1 1 calc R . .
H11B H 0.1755 -0.1740 -0.0103 0.053 Uiso 1 1 calc R . .
C114 C 0.2516(5) -0.1478(5) 0.01016(17) 0.038(2) Uani 1 1 d . . .
C115 C 0.3040(5) -0.1543(5) 0.0138(2) 0.045(3) Uani 1 1 d . . .
H115 H 0.3075 -0.1849 0.0063 0.054 Uiso 1 1 calc R . .
C116 C 0.3472(5) -0.1162(5) 0.0279(2) 0.044(3) Uani 1 1 d . . .
H116 H 0.3828 -0.1180 0.0296 0.053 Uiso 1 1 calc R . .
C117 C 0.3396(4) -0.0736(4) 0.0400(2) 0.038(2) Uani 1 1 d . . .
H117 H 0.3698 -0.0478 0.0502 0.045 Uiso 1 1 calc R . .
C118 C 0.2905(5) -0.0686(5) 0.0374(2) 0.045(3) Uani 1 1 d . . .
C119 C 0.2452(5) -0.1050(4) 0.02161(19) 0.036(2) Uani 1 1 d . . .
H119 H 0.2118 -0.0999 0.0191 0.043 Uiso 1 1 calc R . .
C120 C 0.2822(5) -0.0219(5) 0.04977(18) 0.039(2) Uani 1 1 d . . .
H12A H 0.3199 0.0066 0.0574 0.046 Uiso 1 1 calc R . .
H12B H 0.2722 0.0006 0.0388 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.62541(13) 0.53759(12) 0.05453(5) 0.0462(6) Uani 1 1 d . . .
O1 O 0.5656(4) 0.4991(4) 0.04557(18) 0.062(2) Uani 1 1 d . . .
O2 O 0.6621(4) 0.5777(4) 0.03728(18) 0.061(2) Uani 1 1 d . . .
O3 O 0.6235(4) 0.5720(3) 0.07311(16) 0.052(2) Uani 1 1 d . . .
O4 O 0.6521(5) 0.5028(5) 0.0619(2) 0.073(3) Uani 1 1 d . . .
Cl2 Cl 0.48761(14) 0.16115(14) 0.97114(6) 0.0509(7) Uani 1 1 d . . .
O5 O 0.4900(7) 0.2007(7) 0.9533(3) 0.102(5) Uani 1 1 d . . .
O6 O 0.5454(5) 0.1890(8) 0.9797(2) 0.102(5) Uani 1 1 d . . .
O7 O 0.4427(4) 0.1521(5) 0.98740(17) 0.060(2) Uani 1 1 d . . .
O8 O 0.4735(5) 0.1056(4) 0.9613(2) 0.082(4) Uani 1 1 d . . .
Cl3 Cl 0.4218(2) 0.0057(2) 0.16664(9) 0.0894(12) Uiso 1 1 d . . .
O9 O 0.4578(9) -0.0210(9) 0.1600(3) 0.130(6) Uiso 1 1 d . . .
O10 O 0.4502(8) 0.0487(8) 0.1862(3) 0.115(5) Uiso 1 1 d . . .
O11 O 0.4179(6) 0.0360(6) 0.1475(2) 0.093(4) Uiso 1 1 d . . .
O12 O 0.3659(9) -0.0398(9) 0.1700(3) 0.125(6) Uiso 1 1 d . . .
Cl4 Cl 0.1694(2) 0.6427(2) 0.03512(8) 0.0793(11) Uiso 1 1 d D . .
O13 O 0.1767(15) 0.6900(11) 0.0205(5) 0.44(4) Uiso 1 1 d D . .
O14 O 0.2013(7) 0.6665(7) 0.0565(2) 0.115(5) Uiso 1 1 d D . .
O15 O 0.1916(5) 0.6086(5) 0.02391(19) 0.077(3) Uiso 1 1 d D . .
O16 O 0.1084(6) 0.6064(8) 0.0413(3) 0.147(7) Uiso 1 1 d D . .
Cl5 Cl 0.14944(18) 0.25105(18) 0.23068(7) 0.0684(9) Uiso 1 1 d . . .
O17 O 0.1872(6) 0.2424(6) 0.2152(3) 0.094(4) Uiso 1 1 d . . .
O18 O 0.1249(8) 0.2067(8) 0.2458(3) 0.114(5) Uiso 1 1 d . . .
O19 O 0.1858(9) 0.3075(10) 0.2384(4) 0.139(7) Uiso 1 1 d . . .
O20 O 0.1028(5) 0.2550(5) 0.21735(19) 0.066(3) Uiso 1 1 d . . .
Cl6 Cl 0.1789(3) 0.2233(3) 0.01618(11) 0.0615(14) Uiso 0.60 1 d PD A 1
O21 O 0.2145(10) 0.2196(11) 0.0362(3) 0.122(9) Uiso 0.60 1 d PD A 1
O22 O 0.1546(9) 0.1670(6) 0.0056(3) 0.201(11) Uiso 0.60 1 d PD A 1
O23 O 0.1333(7) 0.2294(8) 0.0278(3) 0.143(7) Uiso 0.60 1 d PD A 1
O24 O 0.2187(7) 0.2724(8) 0.0039(3) 0.214(12) Uiso 0.60 1 d PD A 1
Cl6A Cl 0.1613(5) 0.2241(4) 0.00789(18) 0.070(2) Uiso 0.40 1 d PD B 2
O21A O 0.1233(11) 0.2287(12) -0.0109(4) 0.095(10) Uiso 0.40 1 d PD B 2
O22A O 0.1546(9) 0.1670(6) 0.0056(3) 0.201(11) Uiso 0.40 1 d PD B 2
O23A O 0.1333(7) 0.2294(8) 0.0278(3) 0.143(7) Uiso 0.40 1 d PD B 2
O24A O 0.2187(7) 0.2724(8) 0.0039(3) 0.214(12) Uiso 0.40 1 d PD B 2
Cl7 Cl 0.2782(3) 0.0855(3) 0.18295(11) 0.1085(17) Uiso 1 1 d D . .
O25 O 0.3328(7) 0.0842(9) 0.1821(4) 0.149(7) Uiso 1 1 d D . .
O26 O 0.2593(8) 0.0847(9) 0.1600(3) 0.141(7) Uiso 1 1 d D . .
O27 O 0.2896(15) 0.1411(11) 0.1932(5) 0.32(2) Uiso 1 1 d D . .
O28 O 0.2336(12) 0.0360(13) 0.1952(5) 0.37(3) Uiso 1 1 d D . .
Cl8 Cl 1.0000 0.0000 0.0638(2) 0.110(3) Uiso 1 3 d SD . .
O29 O 0.9665(7) 0.0269(8) 0.0558(3) 0.118(5) Uiso 1 1 d D . .
O30 O 1.0000 0.0000 0.0885(3) 0.165(15) Uiso 1 3 d SD . .
Cl9 Cl 0.6667 0.3333 0.10283(17) 0.096(2) Uiso 1 3 d SD . .
O31 O 0.6203(10) 0.3478(12) 0.1091(4) 0.187(10) Uiso 1 1 d D . .
O32 O 0.6667 0.3333 0.0782(3) 0.28(3) Uiso 1 3 d SD . .
Cl10 Cl 1.0000 0.0000 0.94335(19) 0.104(3) Uiso 1 3 d SD . .
O33 O 0.9987(12) 0.0489(9) 0.9537(4) 0.169(8) Uiso 1 1 d D . .
O34 O 1.0000 0.0000 0.9197(3) 0.176(16) Uiso 1 3 d SD . .
N1S N 0.3333 0.6667 0.0881(5) 0.130(13) Uiso 1 3 d SD . .
C1S C 0.3333 0.6667 0.0684(5) 0.096(10) Uiso 1 3 d SD . .
C2S C 0.3333 0.6667 0.0438(5) 0.081(8) Uiso 1 3 d SD . .
N2S N 0.6667 0.3333 0.9217(4) 0.087(7) Uiso 1 3 d SD . .
C3S C 0.6667 0.3333 0.9415(4) 0.068(7) Uiso 1 3 d SD . .
C4S C 0.6667 0.3333 0.9664(4) 0.095(10) Uiso 1 3 d SD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N4 Mn1 N3 90.0(4) . .
N4 Mn1 N1 158.6(4) . .
N3 Mn1 N1 109.8(4) . .
N4 Mn1 N5 74.2(4) . .
N3 Mn1 N5 91.7(4) . .
N1 Mn1 N5 96.6(3) . .
N4 Mn1 N6 87.1(4) . .
N3 Mn1 N6 170.6(4) . .
N1 Mn1 N6 74.6(4) . .
N5 Mn1 N6 96.1(4) . .
N4 Mn1 N2 104.2(3) . .
N3 Mn1 N2 73.3(4) . .
N1 Mn1 N2 89.7(3) . .
N5 Mn1 N2 165.0(4) . .
N6 Mn1 N2 98.7(4) . .
N10 Mn2 N11 93.3(4) . .
N10 Mn2 N7 163.4(3) . .
N11 Mn2 N7 90.2(4) . .
N10 Mn2 N8 102.2(4) . .
N11 Mn2 N8 164.4(4) . .
N7 Mn2 N8 74.4(3) . .
N10 Mn2 N12 105.2(4) . .
N11 Mn2 N12 73.0(4) . .
N7 Mn2 N12 91.3(3) . .
N8 Mn2 N12 104.0(3) . .
N10 Mn2 N9 74.7(4) . .
N11 Mn2 N9 89.3(4) . .
N7 Mn2 N9 89.2(3) . .
N8 Mn2 N9 93.1(3) . .
N12 Mn2 N9 162.3(4) . .
N16 Mn3 N18 108.8(4) . .
N16 Mn3 N14 74.5(4) . .
N18 Mn3 N14 172.9(4) . .
N16 Mn3 N17 88.7(4) . .
N18 Mn3 N17 73.8(4) . .
N14 Mn3 N17 100.3(4) . .
N16 Mn3 N13 162.4(4) . .
N18 Mn3 N13 87.5(4) . .
N14 Mn3 N13 90.1(4) . .
N17 Mn3 N13 102.6(3) . .
N16 Mn3 N15 99.0(4) . .
N18 Mn3 N15 90.5(4) . .
N14 Mn3 N15 95.2(4) . .
N17 Mn3 N15 164.1(4) . .
N13 Mn3 N15 73.5(4) . .
N21 Mn4 N24 161.2(4) . .
N21 Mn4 N22 74.1(4) . .
N24 Mn4 N22 98.7(4) . .
N21 Mn4 N20 98.0(4) . .
N24 Mn4 N20 100.6(4) . .
N22 Mn4 N20 104.6(3) . .
N21 Mn4 N23 89.3(4) . .
N24 Mn4 N23 73.5(4) . .
N22 Mn4 N23 92.5(3) . .
N20 Mn4 N23 162.7(4) . .
N21 Mn4 N19 93.1(4) . .
N24 Mn4 N19 94.8(4) . .
N22 Mn4 N19 166.4(4) . .
N20 Mn4 N19 72.4(4) . .
N23 Mn4 N19 91.7(4) . .
C1 N1 C120 117.1(10) . .
C1 N1 Mn1 115.1(8) . .
C120 N1 Mn1 127.2(7) . .
C14 N2 C7 120.4(10) . .
C14 N2 Mn1 113.3(8) . .
C7 N2 Mn1 126.0(8) . .
C15 N3 C19 117.8(12) . .
C15 N3 Mn1 114.6(8) . .
C19 N3 Mn1 127.3(10) . .
C24 N4 C20 114.2(11) . .
C24 N4 Mn1 116.3(8) . .
C20 N4 Mn1 127.7(9) . .
C25 N5 C26 118.5(10) . .
C25 N5 Mn1 112.9(8) . .
C26 N5 Mn1 128.5(8) . .
C6 N6 C2 116.7(11) . .
C6 N6 Mn1 130.6(10) . .
C2 N6 Mn1 112.6(8) . .
C39 N7 C35 115.9(10) . .
C39 N7 Mn2 129.2(8) . .
C35 N7 Mn2 114.7(7) . .
C34 N8 C33 116.8(10) . .
C34 N8 Mn2 113.3(7) . .
C33 N8 Mn2 129.9(8) . .
C40 N9 C44 124.8(12) . .
C40 N9 Mn2 124.7(10) . .
C44 N9 Mn2 110.5(7) . .
C45 N10 C46 116.3(10) . .
C45 N10 Mn2 114.0(7) . .
C46 N10 Mn2 129.4(8) . .
C51 N11 C47 118.9(11) . .
C51 N11 Mn2 113.6(8) . .
C47 N11 Mn2 126.3(9) . .
C52 N12 C53 116.0(10) . .
C52 N12 Mn2 115.3(8) . .
C53 N12 Mn2 127.4(7) . .
C80 N13 C84 117.5(12) . .
C80 N13 Mn3 128.5(10) . .
C84 N13 Mn3 113.7(8) . .
C62 N14 C66 118.4(13) . .
C62 N14 Mn3 114.8(9) . .
C66 N14 Mn3 126.8(10) . .
C85 N15 C86 117.5(11) . .
C85 N15 Mn3 115.0(9) . .
C86 N15 Mn3 127.5(8) . .
C61 N16 C60 120.1(11) . .
C61 N16 Mn3 112.7(8) . .
C60 N16 Mn3 126.9(9) . .
C74 N17 C67 118.3(10) . .
C74 N17 Mn3 113.1(8) . .
C67 N17 Mn3 128.5(8) . .
C79 N18 C75 118.5(12) . .
C79 N18 Mn3 126.3(9) . .
C75 N18 Mn3 113.9(8) . .
C107 N19 C111 118.5(11) . .
C107 N19 Mn4 127.0(9) . .
C111 N19 Mn4 114.5(8) . .
C112 N20 C113 117.3(9) . .
C112 N20 Mn4 114.8(8) . .
C113 N20 Mn4 127.6(7) . .
C99 N21 C95 117.3(10) . .
C99 N21 Mn4 128.1(8) . .
C95 N21 Mn4 114.6(8) . .
C94 N22 C93 117.3(11) . .
C94 N22 Mn4 115.0(8) . .
C93 N22 Mn4 127.5(9) . .
C104 N23 C100 117.8(11) . .
C104 N23 Mn4 113.2(9) . .
C100 N23 Mn4 128.8(9) . .
C105 N24 C106 117.9(12) . .
C105 N24 Mn4 114.6(9) . .
C106 N24 Mn4 126.8(8) . .
N1 C1 C2 120.4(11) . .
N1 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C3 C2 N6 122.0(12) . .
C3 C2 C1 121.4(12) . .
N6 C2 C1 116.6(10) . .
C4 C3 C2 119.9(15) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 118.3(13) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 C6 118.3(14) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
N6 C6 C5 124.4(15) . .
N6 C6 H6 117.8 . .
C5 C6 H6 117.8 . .
N2 C7 C8 110.2(9) . .
N2 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C9 C8 C13 120.9(11) . .
C9 C8 C7 119.5(12) . .
C13 C8 C7 119.6(11) . .
C8 C9 C10 118.4(12) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 C9 116.8(11) . .
C11 C10 C46 125.0(12) . 3
C9 C10 C46 118.1(11) . 3
C12 C11 C10 124.3(12) . .
C12 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
C11 C12 C13 120.2(13) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C8 118.9(12) . .
C12 C13 H13 120.5 . .
C8 C13 H13 120.5 . .
N2 C14 C15 120.8(11) . .
N2 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
N3 C15 C16 123.6(15) . .
N3 C15 C14 117.6(11) . .
C16 C15 C14 118.5(14) . .
C15 C16 C17 116.9(16) . .
C15 C16 H16 121.6 . .
C17 C16 H16 121.6 . .
C18 C17 C16 120.0(14) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 118.3(17) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
N3 C19 C18 123.3(17) . .
N3 C19 H19 118.4 . .
C18 C19 H19 118.4 . .
C21 C20 N4 123.4(14) . .
C21 C20 H20 118.3 . .
N4 C20 H20 118.3 . .
C20 C21 C22 119.3(13) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C21 C22 C23 120.7(14) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 114.3(15) . .
C24 C23 H23 122.9 . .
C22 C23 H23 122.9 . .
C23 C24 N4 127.9(12) . .
C23 C24 C25 118.7(12) . .
N4 C24 C25 113.4(10) . .
N5 C25 C24 122.1(11) . .
N5 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
N5 C26 C27 110.6(10) . .
N5 C26 H26A 109.5 . .
C27 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C28 C27 C32 120.4(11) . .
C28 C27 C26 122.0(11) . .
C32 C27 C26 117.6(11) . .
C27 C28 C29 120.3(11) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 119.1(12) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 123.8(12) . .
C29 C30 H30 118.1 . .
C31 C30 H30 118.1 . .
C32 C31 C30 114.6(10) . .
C32 C31 C33 124.4(10) . .
C30 C31 C33 120.5(10) . .
C31 C32 C27 121.5(11) . .
C31 C32 H32 119.2 . .
C27 C32 H32 119.2 . .
N8 C33 C31 108.1(10) . .
N8 C33 H33A 110.1 . .
C31 C33 H33A 110.1 . .
N8 C33 H33B 110.1 . .
C31 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
N8 C34 C35 123.2(10) . .
N8 C34 H34 118.4 . .
C35 C34 H34 118.4 . .
N7 C35 C36 124.0(11) . .
N7 C35 C34 114.0(10) . .
C36 C35 C34 122.0(11) . .
C35 C36 C37 116.7(12) . .
C35 C36 H36 121.7 . .
C37 C36 H36 121.7 . .
C38 C37 C36 120.7(12) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C39 C38 C37 116.7(12) . .
C39 C38 H38 121.7 . .
C37 C38 H38 121.7 . .
N7 C39 C38 125.1(12) . .
N7 C39 H39 117.4 . .
C38 C39 H39 117.4 . .
N9 C40 C41 118.0(14) . .
N9 C40 H40 121.0 . .
C41 C40 H40 121.0 . .
C42 C41 C40 120.2(13) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C43 C42 C41 118.4(13) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
C42 C43 C44 122.2(14) . .
C42 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
N9 C44 C45 118.6(10) . .
N9 C44 C43 116.3(12) . .
C45 C44 C43 125.0(12) . .
N10 C45 C44 121.8(11) . .
N10 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
N10 C46 C10 111.5(10) . 2
N10 C46 H46A 109.3 . .
C10 C46 H46A 109.3 2 .
N10 C46 H46B 109.3 . .
C10 C46 H46B 109.3 2 .
H46A C46 H46B 108.0 . .
N11 C47 C48 118.6(14) . .
N11 C47 H47 120.7 . .
C48 C47 H47 120.7 . .
C49 C48 C47 120.8(15) . .
C49 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
C48 C49 C50 120.5(14) . .
C48 C49 H49 119.8 . .
C50 C49 H49 119.8 . .
C51 C50 C49 117.4(14) . .
C51 C50 H50 121.3 . .
C49 C50 H50 121.3 . .
N11 C51 C50 123.0(13) . .
N11 C51 C52 117.4(12) . .
C50 C51 C52 119.4(12) . .
N12 C52 C51 119.6(11) . .
N12 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C54 C53 N12 110.5(10) . .
C54 C53 H53A 109.5 . .
N12 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
N12 C53 H53B 109.5 . .
H53A C53 H53B 108.1 . .
C59 C54 C55 120.0(11) . .
C59 C54 C53 120.0(12) . .
C55 C54 C53 120.0(12) . .
C56 C55 C54 119.6(12) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C57 C56 C55 120.0(12) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 123.0(11) . .
C56 C57 H57 118.5 . .
C58 C57 H57 118.5 . .
C57 C58 C59 116.5(11) . .
C57 C58 C60 122.2(11) . .
C59 C58 C60 121.2(12) . .
C54 C59 C58 120.8(11) . .
C54 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
N16 C60 C58 107.9(9) . .
N16 C60 H60A 110.1 . .
C58 C60 H60A 110.1 . .
N16 C60 H60B 110.1 . .
C58 C60 H60B 110.1 . .
H60A C60 H60B 108.4 . .
N16 C61 C62 120.0(12) . .
N16 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
N14 C62 C63 125.2(14) . .
N14 C62 C61 117.4(11) . .
C63 C62 C61 117.4(14) . .
C62 C63 C64 115.1(18) . .
C62 C63 H63 122.4 . .
C64 C63 H63 122.4 . .
C65 C64 C63 118.7(18) . .
C65 C64 H64 120.6 . .
C63 C64 H64 120.6 . .
C64 C65 C66 124.2(17) . .
C64 C65 H65 117.9 . .
C66 C65 H65 117.9 . .
N14 C66 C65 117.8(17) . .
N14 C66 H66 121.1 . .
C65 C66 H66 121.1 . .
N17 C67 C68 110.7(10) . .
N17 C67 H67A 109.5 . .
C68 C67 H67A 109.5 . .
N17 C67 H67B 109.5 . .
C68 C67 H67B 109.5 . .
H67A C67 H67B 108.1 . .
C69 C68 C73 118.6(11) . .
C69 C68 C67 123.0(11) . .
C73 C68 C67 118.3(10) . .
C70 C69 C68 120.9(12) . .
C70 C69 H69 119.5 . .
C68 C69 H69 119.5 . .
C69 C70 C71 121.8(12) . .
C69 C70 C106 119.8(12) . 2
C71 C70 C106 118.3(12) . 2
C72 C71 C70 118.6(14) . .
C72 C71 H71 120.7 . .
C70 C71 H71 120.7 . .
C71 C72 C73 120.6(14) . .
C71 C72 H72 119.7 . .
C73 C72 H72 119.7 . .
C68 C73 C72 119.0(12) . .
C68 C73 H73 120.5 . .
C72 C73 H73 120.5 . .
N17 C74 C75 124.0(11) . .
N17 C74 H74 118.0 . .
C75 C74 H74 118.0 . .
C76 C75 N18 120.5(13) . .
C76 C75 C74 125.2(14) . .
N18 C75 C74 114.1(11) . .
C77 C76 C75 121.1(16) . .
C77 C76 H76 119.5 . .
C75 C76 H76 119.5 . .
C76 C77 C78 119.7(16) . .
C76 C77 H77 120.1 . .
C78 C77 H77 120.1 . .
C77 C78 C79 116.6(18) . .
C77 C78 H78 121.7 . .
C79 C78 H78 121.7 . .
N18 C79 C78 123.0(15) . .
N18 C79 H79 118.5 . .
C78 C79 H79 118.5 . .
N13 C80 C81 127.4(18) . .
N13 C80 H80 116.3 . .
C81 C80 H80 116.3 . .
C80 C81 C82 109(2) . .
C80 C81 H81 125.3 . .
C82 C81 H81 125.3 . .
C83 C82 C81 121(2) . .
C83 C82 H82 119.3 . .
C81 C82 H82 119.3 . .
C82 C83 C84 119(2) . .
C82 C83 H83 120.6 . .
C84 C83 H83 120.6 . .
N13 C84 C83 123.7(15) . .
N13 C84 C85 114.0(10) . .
C83 C84 C85 120.3(15) . .
N15 C85 C84 122.4(12) . .
N15 C85 H85 118.8 . .
C84 C85 H85 118.8 . .
C87 C86 N15 111.1(11) . .
C87 C86 H86A 109.4 . .
N15 C86 H86A 109.4 . .
C87 C86 H86B 109.4 . .
N15 C86 H86B 109.4 . .
H86A C86 H86B 108.0 . .
C88 C87 C92 117.8(11) . .
C88 C87 C86 125.5(12) . .
C92 C87 C86 116.7(11) . .
C87 C88 C89 123.9(13) . .
C87 C88 H88 118.0 . .
C89 C88 H88 118.0 . .
C90 C89 C88 117.7(12) . .
C90 C89 H89 121.1 . .
C88 C89 H89 121.1 . .
C89 C90 C91 122.5(11) . .
C89 C90 H90 118.8 . .
C91 C90 H90 118.8 . .
C92 C91 C90 119.1(12) . .
C92 C91 C93 119.6(13) . .
C90 C91 C93 121.3(12) . .
C91 C92 C87 118.8(11) . .
C91 C92 H92 120.6 . .
C87 C92 H92 120.6 . .
C91 C93 N22 115.2(11) . .
C91 C93 H93A 108.5 . .
N22 C93 H93A 108.5 . .
C91 C93 H93B 108.5 . .
N22 C93 H93B 108.5 . .
H93A C93 H93B 107.5 . .
N22 C94 C95 121.3(10) . .
N22 C94 H94 119.3 . .
C95 C94 H94 119.3 . .
C96 C95 N21 122.9(11) . .
C96 C95 C94 122.4(11) . .
N21 C95 C94 114.6(10) . .
C95 C96 C97 118.2(12) . .
C95 C96 H96 120.9 . .
C97 C96 H96 120.9 . .
C98 C97 C96 117.5(12) . .
C98 C97 H97 121.2 . .
C96 C97 H97 121.2 . .
C97 C98 C99 122.4(13) . .
C97 C98 H98 118.8 . .
C99 C98 H98 118.8 . .
N21 C99 C98 121.4(12) . .
N21 C99 H99 119.3 . .
C98 C99 H99 119.3 . .
C101 C100 N23 124.4(15) . .
C101 C100 H100 117.8 . .
N23 C100 H100 117.8 . .
C100 C101 C102 118.8(14) . .
C100 C101 H101 120.6 . .
C102 C101 H101 120.6 . .
C103 C102 C101 116.7(13) . .
C103 C102 H102 121.7 . .
C101 C102 H102 121.7 . .
C104 C103 C102 121.3(13) . .
C104 C103 H103 119.4 . .
C102 C103 H103 119.4 . .
N23 C104 C103 121.0(12) . .
N23 C104 C105 117.9(12) . .
C103 C104 C105 120.9(13) . .
N24 C105 C104 119.6(13) . .
N24 C105 H105 120.2 . .
C104 C105 H105 120.2 . .
N24 C106 C70 111.3(10) . 3
N24 C106 H10A 109.4 . .
C70 C106 H10A 109.4 3 .
N24 C106 H10B 109.4 . .
C70 C106 H10B 109.4 3 .
H10A C106 H10B 108.0 . .
N19 C107 C108 122.9(14) . .
N19 C107 H107 118.5 . .
C108 C107 H107 118.5 . .
C109 C108 C107 116.5(15) . .
C109 C108 H108 121.7 . .
C107 C108 H108 121.7 . .
C108 C109 C110 121.7(14) . .
C108 C109 H109 119.1 . .
C110 C109 H109 119.1 . .
C109 C110 C111 117.7(15) . .
C109 C110 H110 121.1 . .
C111 C110 H110 121.2 . .
N19 C111 C110 121.9(13) . .
N19 C111 C112 117.0(11) . .
C110 C111 C112 121.1(13) . .
N20 C112 C111 121.0(11) . .
N20 C112 H112 119.5 . .
C111 C112 H112 119.5 . .
N20 C113 C114 108.5(9) . .
N20 C113 H11A 110.0 . .
C114 C113 H11A 110.0 . .
N20 C113 H11B 110.0 . .
C114 C113 H11B 110.0 . .
H11A C113 H11B 108.4 . .
C119 C114 C115 120.8(11) . .
C119 C114 C113 120.2(10) . .
C115 C114 C113 118.9(11) . .
C116 C115 C114 119.0(12) . .
C116 C115 H115 120.5 . .
C114 C115 H115 120.5 . .
C115 C116 C117 119.8(12) . .
C115 C116 H116 120.1 . .
C117 C116 H116 120.1 . .
C118 C117 C116 121.7(11) . .
C118 C117 H117 119.2 . .
C116 C117 H117 119.2 . .
C117 C118 C119 120.9(11) . .
C117 C118 C120 122.5(11) . .
C119 C118 C120 116.5(11) . .
C114 C119 C118 117.7(11) . .
C114 C119 H119 121.2 . .
C118 C119 H119 121.2 . .
N1 C120 C118 110.5(8) . .
N1 C120 H12A 109.5 . .
C118 C120 H12A 109.5 . .
N1 C120 H12B 109.5 . .
C118 C120 H12B 109.5 . .
H12A C120 H12B 108.1 . .
O3 Cl1 O2 108.3(6) . .
O3 Cl1 O4 109.4(6) . .
O2 Cl1 O4 108.4(7) . .
O3 Cl1 O1 110.4(6) . .
O2 Cl1 O1 109.3(6) . .
O4 Cl1 O1 110.9(7) . .
O6 Cl2 O8 110.0(9) . .
O6 Cl2 O7 114.4(7) . .
O8 Cl2 O7 109.4(7) . .
O6 Cl2 O5 104.2(11) . .
O8 Cl2 O5 108.4(9) . .
O7 Cl2 O5 110.3(7) . .
O12 Cl3 O11 105.0(11) . .
O12 Cl3 O9 106.6(12) . .
O11 Cl3 O9 106.7(11) . .
O12 Cl3 O10 116.2(12) . .
O11 Cl3 O10 110.5(9) . .
O9 Cl3 O10 111.2(11) . .
O16 Cl4 O13 110.4(13) . .
O16 Cl4 O15 111.6(9) . .
O13 Cl4 O15 108.9(13) . .
O16 Cl4 O14 105.1(9) . .
O13 Cl4 O14 110.7(13) . .
O15 Cl4 O14 110.0(8) . .
O18 Cl5 O19 118.1(12) . .
O18 Cl5 O17 111.2(10) . .
O19 Cl5 O17 102.9(11) . .
O18 Cl5 O20 111.1(9) . .
O19 Cl5 O20 104.7(10) . .
O17 Cl5 O20 108.2(8) . .
O24 Cl6 O22 117.5(11) . .
O24 Cl6 O23 115.1(10) . .
O22 Cl6 O23 111.1(10) . .
O24 Cl6 O21 105.6(11) . .
O22 Cl6 O21 104.5(10) . .
O23 Cl6 O21 100.9(10) . .
O28 Cl7 O25 111.4(14) . .
O28 Cl7 O26 110.5(14) . .
O25 Cl7 O26 107.4(11) . .
O28 Cl7 O27 110.6(14) . .
O25 Cl7 O27 109.0(13) . .
O26 Cl7 O27 107.8(13) . .
O29 Cl8 O29 109.5(8) 3_765 2_645
O29 Cl8 O29 109.5(8) 3_765 .
O29 Cl8 O29 109.5(8) 2_645 .
O29 Cl8 O30 109.4(8) 3_765 .
O29 Cl8 O30 109.4(8) 2_645 .
O29 Cl8 O30 109.4(8) . .
O32 Cl9 O31 104.6(10) . 2_655
O32 Cl9 O31 104.6(10) . 3_665
O31 Cl9 O31 113.9(8) 2_655 3_665
O32 Cl9 O31 104.6(10) . .
O31 Cl9 O31 113.9(8) 2_655 .
O31 Cl9 O31 113.9(8) 3_665 .
O34 Cl10 O33 115.5(10) . .
O34 Cl10 O33 115.5(10) . 3_765
O33 Cl10 O33 102.8(13) . 3_765
O34 Cl10 O33 115.5(11) . 2_645
O33 Cl10 O33 102.8(12) . 2_645
O33 Cl10 O33 102.8(12) 3_765 2_645
N1S C1S C2S 180.000(3) . .
N2S C3S C4S 180.000(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N4 2.215(10) .
Mn1 N3 2.253(11) .
Mn1 N1 2.253(10) .
Mn1 N5 2.279(9) .
Mn1 N6 2.291(10) .
Mn1 N2 2.294(9) .
Mn2 N10 2.246(10) .
Mn2 N11 2.262(9) .
Mn2 N7 2.257(10) .
Mn2 N8 2.267(9) .
Mn2 N12 2.279(9) .
Mn2 N9 2.300(10) .
Mn3 N16 2.227(10) .
Mn3 N18 2.240(10) .
Mn3 N14 2.245(11) .
Mn3 N17 2.275(10) .
Mn3 N13 2.283(10) .
Mn3 N15 2.287(9) .
Mn4 N21 2.242(10) .
Mn4 N24 2.243(10) .
Mn4 N22 2.267(10) .
Mn4 N20 2.275(8) .
Mn4 N23 2.278(10) .
Mn4 N19 2.298(10) .
N1 C1 1.281(14) .
N1 C120 1.440(14) .
N2 C14 1.307(16) .
N2 C7 1.463(15) .
N3 C15 1.357(17) .
N3 C19 1.373(18) .
N4 C24 1.368(15) .
N4 C20 1.389(17) .
N5 C25 1.284(15) .
N5 C26 1.431(15) .
N6 C6 1.264(16) .
N6 C2 1.376(17) .
N7 C39 1.335(17) .
N7 C35 1.358(14) .
N8 C34 1.246(15) .
N8 C33 1.508(16) .
N9 C40 1.310(17) .
N9 C44 1.370(15) .
N10 C45 1.272(16) .
N10 C46 1.469(15) .
N11 C51 1.362(16) .
N11 C47 1.368(17) .
N12 C52 1.267(16) .
N12 C53 1.505(15) .
N13 C80 1.32(2) .
N13 C84 1.353(16) .
N14 C62 1.288(17) .
N14 C66 1.345(19) .
N15 C85 1.201(16) .
N15 C86 1.514(16) .
N16 C61 1.317(17) .
N16 C60 1.479(14) .
N17 C74 1.251(17) .
N17 C67 1.456(15) .
N18 C79 1.264(19) .
N18 C75 1.395(18) .
N19 C107 1.298(19) .
N19 C111 1.317(16) .
N20 C112 1.270(17) .
N20 C113 1.479(15) .
N21 C99 1.338(16) .
N21 C95 1.370(14) .
N22 C94 1.237(18) .
N22 C93 1.505(15) .
N23 C104 1.349(16) .
N23 C100 1.355(16) .
N24 C105 1.318(19) .
N24 C106 1.472(16) .
C1 C2 1.484(16) .
C1 H1 0.9500 .
C2 C3 1.371(17) .
C3 C4 1.37(2) .
C3 H3 0.9500 .
C4 C5 1.34(3) .
C4 H4 0.9500 .
C5 C6 1.43(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.518(16) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.389(17) .
C8 C13 1.400(18) .
C9 C10 1.441(16) .
C9 H9 0.9500 .
C10 C11 1.398(19) .
C10 C46 1.489(18) 3
C11 C12 1.30(2) .
C11 H11 0.9500 .
C12 C13 1.397(18) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.414(19) .
C14 H14 0.9500 .
C15 C16 1.38(2) .
C16 C17 1.46(3) .
C16 H16 0.9500 .
C17 C18 1.37(3) .
C17 H17 0.9500 .
C18 C19 1.39(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.35(2) .
C20 H20 0.9500 .
C21 C22 1.38(2) .
C21 H21 0.9500 .
C22 C23 1.44(2) .
C22 H22 0.9500 .
C23 C24 1.352(18) .
C23 H23 0.9500 .
C24 C25 1.478(17) .
C25 H25 0.9500 .
C26 C27 1.542(15) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.326(17) .
C27 C32 1.432(16) .
C28 C29 1.402(19) .
C28 H28 0.9500 .
C29 C30 1.36(2) .
C29 H29 0.9500 .
C30 C31 1.417(17) .
C30 H30 0.9500 .
C31 C32 1.389(16) .
C31 C33 1.519(16) .
C32 H32 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.492(15) .
C34 H34 0.9500 .
C35 C36 1.358(17) .
C36 C37 1.39(2) .
C36 H36 0.9500 .
C37 C38 1.37(2) .
C37 H37 0.9500 .
C38 C39 1.366(19) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.44(2) .
C40 H40 0.9500 .
C41 C42 1.39(2) .
C41 H41 0.9500 .
C42 C43 1.35(2) .
C42 H42 0.9500 .
C43 C44 1.426(18) .
C43 H43 0.9500 .
C44 C45 1.427(17) .
C45 H45 0.9500 .
C46 C10 1.489(18) 2
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.435(19) .
C47 H47 0.9500 .
C48 C49 1.32(2) .
C48 H48 0.9500 .
C49 C50 1.42(2) .
C49 H49 0.9500 .
C50 C51 1.377(19) .
C50 H50 0.9500 .
C51 C52 1.448(18) .
C52 H52 0.9500 .
C53 C54 1.483(17) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C59 1.398(17) .
C54 C55 1.405(18) .
C55 C56 1.395(16) .
C55 H55 0.9500 .
C56 C57 1.369(18) .
C56 H56 0.9500 .
C57 C58 1.405(18) .
C57 H57 0.9500 .
C58 C59 1.430(15) .
C58 C60 1.479(17) .
C59 H59 0.9500 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.457(19) .
C61 H61 0.9500 .
C62 C63 1.44(2) .
C63 C64 1.44(3) .
C63 H63 0.9500 .
C64 C65 1.23(3) .
C64 H64 0.9500 .
C65 C66 1.47(3) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.543(17) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.407(16) .
C68 C73 1.405(16) .
C69 C70 1.333(17) .
C69 H69 0.9500 .
C70 C71 1.391(19) .
C70 C106 1.515(18) 2
C71 C72 1.38(2) .
C71 H71 0.9500 .
C72 C73 1.41(2) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 C75 1.426(19) .
C74 H74 0.9500 .
C75 C76 1.378(19) .
C76 C77 1.33(3) .
C76 H76 0.9500 .
C77 C78 1.39(3) .
C77 H77 0.9500 .
C78 C79 1.45(2) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 C81 1.43(3) .
C80 H80 0.9500 .
C81 C82 1.53(3) .
C81 H81 0.9500 .
C82 C83 1.35(3) .
C82 H82 0.9500 .
C83 C84 1.36(3) .
C83 H83 0.9500 .
C84 C85 1.53(2) .
C85 H85 0.9500 .
C86 C87 1.467(18) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.374(19) .
C87 C92 1.461(17) .
C88 C89 1.397(19) .
C88 H88 0.9500 .
C89 C90 1.374(19) .
C89 H89 0.9500 .
C90 C91 1.414(19) .
C90 H90 0.9500 .
C91 C92 1.412(17) .
C91 C93 1.42(2) .
C92 H92 0.9500 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.496(17) .
C94 H94 0.9500 .
C95 C96 1.348(18) .
C96 C97 1.45(2) .
C96 H96 0.9500 .
C97 C98 1.30(2) .
C97 H97 0.9500 .
C98 C99 1.384(19) .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 C101 1.351(19) .
C100 H100 0.9500 .
C101 C102 1.41(2) .
C101 H101 0.9500 .
C102 C103 1.40(2) .
C102 H102 0.9500 .
C103 C104 1.373(17) .
C103 H103 0.9500 .
C104 C105 1.42(2) .
C105 H105 0.9500 .
C106 C70 1.515(18) 3
C106 H10A 0.9900 .
C106 H10B 0.9900 .
C107 C108 1.43(2) .
C107 H107 0.9500 .
C108 C109 1.34(2) .
C108 H108 0.9500 .
C109 C110 1.34(2) .
C109 H109 0.9500 .
C110 C111 1.415(18) .
C110 H110 0.9500 .
C111 C112 1.448(18) .
C112 H112 0.9500 .
C113 C114 1.559(16) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C114 C119 1.378(16) .
C114 C115 1.464(16) .
C115 C116 1.347(18) .
C115 H115 0.9500 .
C116 C117 1.408(17) .
C116 H116 0.9500 .
C117 C118 1.351(17) .
C117 H117 0.9500 .
C118 C119 1.424(16) .
C118 C120 1.516(17) .
C119 H119 0.9500 .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
Cl1 O3 1.430(8) .
Cl1 O2 1.426(10) .
Cl1 O4 1.450(11) .
Cl1 O1 1.458(9) .
Cl2 O6 1.393(12) .
Cl2 O8 1.419(10) .
Cl2 O7 1.435(9) .
Cl2 O5 1.449(13) .
Cl3 O12 1.349(19) .
Cl3 O11 1.409(15) .
Cl3 O9 1.46(2) .
Cl3 O10 1.516(19) .
Cl4 O16 1.423(13) .
Cl4 O13 1.431(14) .
Cl4 O15 1.434(10) .
Cl4 O14 1.468(12) .
Cl5 O18 1.340(18) .
Cl5 O19 1.36(2) .
Cl5 O17 1.438(15) .
Cl5 O20 1.489(11) .
Cl6 O24 1.376(12) .
Cl6 O22 1.412(12) .
Cl6 O23 1.442(12) .
Cl6 O21 1.533(14) .
Cl6A O21A 1.529(15) .
Cl7 O28 1.420(15) .
Cl7 O25 1.431(13) .
Cl7 O26 1.441(13) .
Cl7 O27 1.450(15) .
Cl8 O29 1.438(13) 3_765
Cl8 O29 1.438(13) 2_645
Cl8 O29 1.438(13) .
Cl8 O30 1.460(17) .
Cl9 O32 1.455(18) .
Cl9 O31 1.474(16) 2_655
Cl9 O31 1.474(16) 3_665
Cl9 O31 1.474(16) .
Cl10 O34 1.400(17) .
Cl10 O33 1.422(15) .
Cl10 O33 1.422(15) 3_765
Cl10 O33 1.422(15) 2_645
N1S C1S 1.164(19) .
C1S C2S 1.456(19) .
N2S C3S 1.171(18) .
C3S C4S 1.473(19) .
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 0.000 0.008 251 105 ' '
2 0.000 0.000 0.165 524 171 ' '
3 0.000 0.000 0.314 134 68 ' '
4 0.000 1.000 0.508 814 208 ' '
5 0.000 1.000 0.855 667 212 ' '
6 0.333 0.667 0.522 668 213 ' '
7 0.333 0.667 0.832 521 171 ' '
8 0.333 0.667 0.174 818 208 ' '
9 0.333 0.667 0.675 251 104 ' '
10 0.333 0.667 0.981 134 68 ' '
11 0.667 0.333 0.189 664 212 ' '
12 0.667 0.333 0.499 523 171 ' '
13 0.667 0.333 0.841 816 209 ' '
14 0.667 0.333 0.342 249 104 ' '
15 0.667 0.333 0.648 136 69 ' '
